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CAS 1097192-99-8 Benzenesulfonamide, N-[(difluoromethyl)oxidophenyl-λ4-sulfanylidene]-4-methyl- molecular structure lightbox
CAS RN: 1097192-99-8

Benzenesulfonamide, N-[(difluoromethyl)oxidophenyl-λ4-sulfanylidene]-4-methyl-

  • Product code: SSC-011064
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1097192-99-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1097192-99-8 / N-(difluoromethyl-oxo-phenyl-lambda6-sulfanylidene)-4-methylbenzenesulfonamide

N-Tosyl-S-(difluoromethyl)-S-phenylsulfoximine | (difluoromethyl)[(4-methylbenzenesulfonyl)imino]phenyl-??-sulfanone | N-((Difluoromethyl)(oxo)(phenyl)-l6-sulfanylidene)-4-methylbenzenesulfonamide

Standard CAS: 1097192-99-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1097192-99-8
Multi CAS
No
Molecular Formula
C14H13F2NO3S2
Molecular Weight
345.400000
Exact Mass
345.030492
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N=S(=O)(C2=CC=CC=C2)C(F)F
InChI
InChI=1S/C14H13F2NO3S2/c1-11-7-9-13(10-8-11)22(19,20)17-21(18,14(15)16)12-5-3-2-4-6-12/h2-10,14H,1H3
InChIKey
VALBQGJXIYHOGA-UHFFFAOYSA-N
Synonyms
N-Tosyl-S-(difluoromethyl)-S-phenylsulfoximine (difluoromethyl)[(4-methylbenzenesulfonyl)imino]phenyl-??-sulfanone N-((Difluoromethyl)(oxo)(phenyl)-l6-sulfanylidene)-4-methylbenzenesulfonamide C14H13F2NO3S2 S-(DIFLUOROMETHYL)-S-PHENYL- N-TOSYLSULFOXIMINE

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
12
Fraction Csp3
0.14
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
79.65
TPSA
63.57

LogP / Solubility

WLOGP
3.43
MLOGP
3.04
XLogP3
4.4
Consensus LogP
3.62
Log S (ESOL)
-4.28
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.87
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.23
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.39

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3

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