4-(azepane-1-carbonyl)-N-(3-chloro-4-methylphenyl)thiophene-2-sulfonamide

C18H21ClN2O3S2 — CID 50777549

IUPAC4-(azepane-1-carbonyl)-N-(3-chloro-4-methylphenyl)thiophene-2-sulfonamide
SMILESCc1ccc(NS(=O)(=O)c2cc(C(=O)N3CCCCCC3)cs2)cc1Cl
InChIInChI=1S/C18H21ClN2O3S2/c1-13-6-7-15(11-16(13)19)20-26(23,24)17-10-14(12-25-17)18(22)21-8-4-2-3-5-9-21/h6-7,10-12,20H,2-5,8-9H2,1H3
InChIKeyAZDWAWBZXSZNDL-UHFFFAOYSA-N
MW412.96 g/mol
LogP4.53
Rot. Bonds4

About 4-(azepane-1-carbonyl)-N-(3-chloro-4-methylphenyl)thiophene-2-sulfonamide

4-(azepane-1-carbonyl)-N-(3-chloro-4-methylphenyl)thiophene-2-sulfonamide (PubChem CID 50777549) has the molecular formula C18H21ClN2O3S2 and a molecular weight of 412.96 g/mol. Its IUPAC name is 4-(azepane-1-carbonyl)-N-(3-chloro-4-methylphenyl)thiophene-2-sulfonamide.

Molecular Properties

Compound Name4-(azepane-1-carbonyl)-N-(3-chloro-4-methylphenyl)thiophene-2-sulfonamide
PubChem CID50777549
Molecular FormulaC18H21ClN2O3S2
Molecular Weight412.96 g/mol
Exact Mass412.07
IUPAC Name4-(azepane-1-carbonyl)-N-(3-chloro-4-methylphenyl)thiophene-2-sulfonamide
SMILESCc1ccc(NS(=O)(=O)c2cc(C(=O)N3CCCCCC3)cs2)cc1Cl
InChIInChI=1S/C18H21ClN2O3S2/c1-13-6-7-15(11-16(13)19)20-26(23,24)17-10-14(12-25-17)18(22)21-8-4-2-3-5-9-21/h6-7,10-12,20H,2-5,8-9H2,1H3
InChIKeyAZDWAWBZXSZNDL-UHFFFAOYSA-N
XLogP4.53
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.96
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3,4-dimethylphenyl)-4-(pyrrolidine-1-carbonyl)thiophene-2-sulfonamide
CID 50806843
N-(3-methylphenyl)-4-(pyrrolidine-1-carbonyl)thiophene-2-sulfonamide
CID 50806760
4-(azepane-1-carbonyl)-N-(4-chloro-2-methylphenyl)thiophene-2-sulfonamide
CID 50777685
N-(3-acetylphenyl)-4-(azepane-1-carbonyl)thiophene-2-sulfonamide
CID 50777717
4-(pyrrolidine-1-carbonyl)-N-[4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide
CID 50777672
N-(4-chloro-2-fluorophenyl)-4-(piperidine-1-carbonyl)thiophene-2-sulfonamide
CID 50777456
4-(azepane-1-carbonyl)-N-(4-methyl-2-pyridinyl)thiophene-2-sulfonamide
CID 50777609
5-(azepane-1-carbonyl)-2-chloro-N-(4-methylphenyl)benzenesulfonamide
CID 1266192
N-(3-chlorophenyl)-2-methyl-5-(piperidine-1-carbonyl)benzenesulfonamide
CID 9314553
N-(3-chloro-4-methylphenyl)-2-methyl-5-[5-(piperidine-1-carbonyl)-1,2,4-oxadiazol-3-yl]benzenesulfonamide
CID 53205011
N-[4-(azepane-1-carbonyl)phenyl]-2,5-dimethylbenzenesulfonamide
CID 7908023
N-(2-methoxy-5-methylphenyl)-4-(piperidine-1-carbonyl)thiophene-2-sulfonamide
CID 50777514

Frequently Asked Questions

What is the IUPAC name of 4-(azepane-1-carbonyl)-N-(3-chloro-4-methylphenyl)thiophene-2-sulfonamide?
The IUPAC name of 4-(azepane-1-carbonyl)-N-(3-chloro-4-methylphenyl)thiophene-2-sulfonamide (CID 50777549) is 4-(azepane-1-carbonyl)-N-(3-chloro-4-methylphenyl)thiophene-2-sulfonamide.
What is the SMILES notation for 4-(azepane-1-carbonyl)-N-(3-chloro-4-methylphenyl)thiophene-2-sulfonamide?
The canonical SMILES for 4-(azepane-1-carbonyl)-N-(3-chloro-4-methylphenyl)thiophene-2-sulfonamide is Cc1ccc(NS(=O)(=O)c2cc(C(=O)N3CCCCCC3)cs2)cc1Cl.
What is the InChIKey of 4-(azepane-1-carbonyl)-N-(3-chloro-4-methylphenyl)thiophene-2-sulfonamide?
The InChIKey is AZDWAWBZXSZNDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O3S2/c1-13-6-7-15(11-16(13)19)20-26(23,24)17-10-14(12-25-17)18(22)21-8-4-2-3-5-9-21/h6-7,10-12,20H,2-5,8-9H2,1H3.
What are the key properties of 4-(azepane-1-carbonyl)-N-(3-chloro-4-methylphenyl)thiophene-2-sulfonamide?
4-(azepane-1-carbonyl)-N-(3-chloro-4-methylphenyl)thiophene-2-sulfonamide has a molecular weight of 412.96 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepane-1-carbonyl)-N-(3-chloro-4-methylphenyl)thiophene-2-sulfonamide is sourced from PubChem (CID 50777549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).