3-(azepane-1-carbonyl)-4-chloro-N-(4-fluorophenyl)benzenesulfonamide

C19H20ClFN2O3S — CID 31619015

IUPAC3-(azepane-1-carbonyl)-4-chloro-N-(4-fluorophenyl)benzenesulfonamide
SMILESO=C(c1cc(S(=O)(=O)Nc2ccc(F)cc2)ccc1Cl)N1CCCCCC1
InChIInChI=1S/C19H20ClFN2O3S/c20-18-10-9-16(27(25,26)22-15-7-5-14(21)6-8-15)13-17(18)19(24)23-11-3-1-2-4-12-23/h5-10,13,22H,1-4,11-12H2
InChIKeyLFEYPJLRIBADAK-UHFFFAOYSA-N
MW410.90 g/mol
LogP4.30
Rot. Bonds4

About 3-(azepane-1-carbonyl)-4-chloro-N-(4-fluorophenyl)benzenesulfonamide

3-(azepane-1-carbonyl)-4-chloro-N-(4-fluorophenyl)benzenesulfonamide (PubChem CID 31619015) has the molecular formula C19H20ClFN2O3S and a molecular weight of 410.90 g/mol. Its IUPAC name is 3-(azepane-1-carbonyl)-4-chloro-N-(4-fluorophenyl)benzenesulfonamide.

Molecular Properties

Compound Name3-(azepane-1-carbonyl)-4-chloro-N-(4-fluorophenyl)benzenesulfonamide
PubChem CID31619015
Molecular FormulaC19H20ClFN2O3S
Molecular Weight410.90 g/mol
Exact Mass410.09
IUPAC Name3-(azepane-1-carbonyl)-4-chloro-N-(4-fluorophenyl)benzenesulfonamide
SMILESO=C(c1cc(S(=O)(=O)Nc2ccc(F)cc2)ccc1Cl)N1CCCCCC1
InChIInChI=1S/C19H20ClFN2O3S/c20-18-10-9-16(27(25,26)22-15-7-5-14(21)6-8-15)13-17(18)19(24)23-11-3-1-2-4-12-23/h5-10,13,22H,1-4,11-12H2
InChIKeyLFEYPJLRIBADAK-UHFFFAOYSA-N
XLogP4.30
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.90
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-N-(4-fluorophenyl)-5-(piperidine-1-carbonyl)benzenesulfonamide
CID 24539688
4-(azepane-1-carbonyl)-N-(4-fluorophenyl)-2-oxo-1H-quinoline-6-sulfonamide
CID 24539720
3-(1,4-diazepane-1-carbonyl)-N-(4-fluorophenyl)-4-methylbenzenesulfonamide;hydrochloride
CID 119414668
(2-chloro-5-piperidin-1-ylsulfonylphenyl)-piperidin-1-ylmethanone
CID 1069862
2-chloro-N-cyclopropyl-5-[(4-fluorophenyl)sulfamoyl]benzamide
CID 27537411
4-chloro-N-(3-chloro-4-methylphenyl)-3-(morpholine-4-carbonyl)benzenesulfonamide
CID 27258307
3-(4-benzylpiperazine-1-carbonyl)-N-(4-fluorophenyl)-4-methylbenzenesulfonamide
CID 26535449
2-chloro-N-(3,5-dimethylphenyl)-5-[(4-fluorophenyl)sulfamoyl]benzamide
CID 27162794
4-(1,4-diazepane-1-carbonyl)-N-(4-fluorophenyl)benzenesulfonamide
CID 119414701
N-butan-2-yl-2-chloro-5-[(4-fluorophenyl)sulfamoyl]benzamide
CID 51160726
N-(4-fluorophenyl)-4-piperidin-1-ylsulfonylbenzenesulfonamide
CID 134034160
N-(4-fluorophenyl)-4-methyl-3-[3-(trifluoromethyl)piperidine-1-carbonyl]benzenesulfonamide
CID 43017866

Frequently Asked Questions

What is the IUPAC name of 3-(azepane-1-carbonyl)-4-chloro-N-(4-fluorophenyl)benzenesulfonamide?
The IUPAC name of 3-(azepane-1-carbonyl)-4-chloro-N-(4-fluorophenyl)benzenesulfonamide (CID 31619015) is 3-(azepane-1-carbonyl)-4-chloro-N-(4-fluorophenyl)benzenesulfonamide.
What is the SMILES notation for 3-(azepane-1-carbonyl)-4-chloro-N-(4-fluorophenyl)benzenesulfonamide?
The canonical SMILES for 3-(azepane-1-carbonyl)-4-chloro-N-(4-fluorophenyl)benzenesulfonamide is O=C(c1cc(S(=O)(=O)Nc2ccc(F)cc2)ccc1Cl)N1CCCCCC1.
What is the InChIKey of 3-(azepane-1-carbonyl)-4-chloro-N-(4-fluorophenyl)benzenesulfonamide?
The InChIKey is LFEYPJLRIBADAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClFN2O3S/c20-18-10-9-16(27(25,26)22-15-7-5-14(21)6-8-15)13-17(18)19(24)23-11-3-1-2-4-12-23/h5-10,13,22H,1-4,11-12H2.
What are the key properties of 3-(azepane-1-carbonyl)-4-chloro-N-(4-fluorophenyl)benzenesulfonamide?
3-(azepane-1-carbonyl)-4-chloro-N-(4-fluorophenyl)benzenesulfonamide has a molecular weight of 410.90 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepane-1-carbonyl)-4-chloro-N-(4-fluorophenyl)benzenesulfonamide is sourced from PubChem (CID 31619015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).