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CAS 1045822-03-4 4-Methyl-N-((trifluoromethyl)thio)benzenesulfonamide molecular structure lightbox
CAS RN: 1045822-03-4

4-Methyl-N-((trifluoromethyl)thio)benzenesulfonamide

  • Product code: starshine_CAS1045822-03-4
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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 1045822-03-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g 95%+ 0 Out of Stock Hong Kong Inquiry

1045822-03-4 / 4-methyl-N-(trifluoromethylsulfanyl)benzenesulfonamide

4-METHYL-N-((TRIFLUOROMETHYL)THIO)BENZENESULFONAMIDE | 4-Methyl-N-[(trifluoromethyl)thio]benzenesulfonamide | SCHEMBL28243060

Standard CAS: 1045822-03-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1045822-03-4
Multi CAS
No
Molecular Formula
C8H8F3NO2S2
Molecular Weight
271.300000
Exact Mass
270.994855
SMILES
CC1=CC=C(C=C1)S(=O)(=O)NSC(F)(F)F
InChI
InChI=1S/C8H8F3NO2S2/c1-6-2-4-7(5-3-6)16(13,14)12-15-8(9,10)11/h2-5,12H,1H3
InChIKey
YXIPRJJSFJPHMI-UHFFFAOYSA-N
Synonyms
4-METHYL-N-((TRIFLUOROMETHYL)THIO)BENZENESULFONAMIDE 4-Methyl-N-[(trifluoromethyl)thio]benzenesulfonamide SCHEMBL28243060 YXIPRJJSFJPHMI-UHFFFAOYSA-N 4-methyl-N-[(trifluoromethyl)sulfanyl]benzene-1-sulfonamide

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
55.15
TPSA
46.17

LogP / Solubility

WLOGP
2.44
MLOGP
2.16
XLogP3
2.9
Consensus LogP
2.5
Log S (ESOL)
-3.14
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.55
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.81
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.64

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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