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CAS 1171739-44-8 4-(aminomethyl)-N-(2-methoxyethyl)benzene-1-sulfonamide hydrochloride molecular structure lightbox
CAS RN: 1171739-44-8

4-(aminomethyl)-N-(2-methoxyethyl)benzene-1-sulfonamide hydrochloride

  • Product code: SSC-017015
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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 1171739-44-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1171739-44-8 / 4-(aminomethyl)-N-(2-methoxyethyl)benzenesulfonamide;hydrochloride

4-(aminomethyl)-N-(2-methoxyethyl)benzene-1-sulfonamide hydrochloride | MFCD11857957 | C10H17ClN2O3S

Standard CAS: 1171739-44-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1171739-44-8
Multi CAS
No
Molecular Formula
C10H17ClN2O3S
Molecular Weight
280.770000
Exact Mass
280.064841
SMILES
COCCNS(=O)(=O)C1=CC=C(C=C1)CN.Cl
InChI
InChI=1S/C10H16N2O3S.ClH/c1-15-7-6-12-16(13,14)10-4-2-9(8-11)3-5-10;/h2-5,12H,6-8,11H2,1H3;1H
InChIKey
CSMJKGSZZXGGKT-UHFFFAOYSA-N
Synonyms
4-(aminomethyl)-N-(2-methoxyethyl)benzene-1-sulfonamide hydrochloride MFCD11857957 C10H17ClN2O3S 4-(aminomethyl)-N-(2-methoxyethyl)benzenesulfonamide;hydrochloride 4-(AMINOMETHYL)-N-(2-METHOXYETHYL)BENZENESULFONAMIDE HYDROCHLORIDE

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
2
Molar refractivity
68.65
TPSA
81.42

LogP / Solubility

WLOGP
0.49
MLOGP
0.44
XLogP3
0.49
Consensus LogP
0.47
Log S (ESOL)
-1.76
Class (ESOL)
Soluble
Log S (Ali)
-2.22
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.61
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.08

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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