3-(azepan-1-ylsulfonyl)-N-(2-bromo-4-fluorophenyl)-4-chlorobenzamide

C19H19BrClFN2O3S — CID 55796442

IUPAC3-(azepan-1-ylsulfonyl)-N-(2-bromo-4-fluorophenyl)-4-chlorobenzamide
SMILESO=C(Nc1ccc(F)cc1Br)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C19H19BrClFN2O3S/c20-15-12-14(22)6-8-17(15)23-19(25)13-5-7-16(21)18(11-13)28(26,27)24-9-3-1-2-4-10-24/h5-8,11-12H,1-4,9-10H2,(H,23,25)
InChIKeySJTBIPWTJBKPBQ-UHFFFAOYSA-N
MW489.79 g/mol
LogP5.06
Rot. Bonds4

About 3-(azepan-1-ylsulfonyl)-N-(2-bromo-4-fluorophenyl)-4-chlorobenzamide

3-(azepan-1-ylsulfonyl)-N-(2-bromo-4-fluorophenyl)-4-chlorobenzamide (PubChem CID 55796442) has the molecular formula C19H19BrClFN2O3S and a molecular weight of 489.79 g/mol. Its IUPAC name is 3-(azepan-1-ylsulfonyl)-N-(2-bromo-4-fluorophenyl)-4-chlorobenzamide.

Molecular Properties

Compound Name3-(azepan-1-ylsulfonyl)-N-(2-bromo-4-fluorophenyl)-4-chlorobenzamide
PubChem CID55796442
Molecular FormulaC19H19BrClFN2O3S
Molecular Weight489.79 g/mol
Exact Mass488.00
IUPAC Name3-(azepan-1-ylsulfonyl)-N-(2-bromo-4-fluorophenyl)-4-chlorobenzamide
SMILESO=C(Nc1ccc(F)cc1Br)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C19H19BrClFN2O3S/c20-15-12-14(22)6-8-17(15)23-19(25)13-5-7-16(21)18(11-13)28(26,27)24-9-3-1-2-4-10-24/h5-8,11-12H,1-4,9-10H2,(H,23,25)
InChIKeySJTBIPWTJBKPBQ-UHFFFAOYSA-N
XLogP5.06
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.79
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-N-(2-chloro-4-fluorophenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 26693077
3-(azepan-1-ylsulfonyl)-N-(2-bromo-4-methylphenyl)-4-chlorobenzamide
CID 4800375
4-chloro-N-(4-fluorophenyl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 2704875
4-chloro-N-(2,4-difluorophenyl)-3-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide
CID 26359533
4-chloro-N-(2,5-difluorophenyl)-3-morpholin-4-ylsulfonylbenzamide
CID 26681560
4-chloro-N-(3,5-dimethylphenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 2683305
3-(azepan-1-ylsulfonyl)-4-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide
CID 16548125
N-(2-chlorophenyl)-4-fluoro-3-piperidin-1-ylsulfonylbenzamide
CID 26575157
4-chloro-N-(2,3-dimethylphenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 2599735
4-bromo-N-(3-fluorophenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 1101775
4-chloro-N-(3,5-dimethylphenyl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 2710139
N-(2-chloro-4-fluorophenyl)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 4810789

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-ylsulfonyl)-N-(2-bromo-4-fluorophenyl)-4-chlorobenzamide?
The IUPAC name of 3-(azepan-1-ylsulfonyl)-N-(2-bromo-4-fluorophenyl)-4-chlorobenzamide (CID 55796442) is 3-(azepan-1-ylsulfonyl)-N-(2-bromo-4-fluorophenyl)-4-chlorobenzamide.
What is the SMILES notation for 3-(azepan-1-ylsulfonyl)-N-(2-bromo-4-fluorophenyl)-4-chlorobenzamide?
The canonical SMILES for 3-(azepan-1-ylsulfonyl)-N-(2-bromo-4-fluorophenyl)-4-chlorobenzamide is O=C(Nc1ccc(F)cc1Br)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1.
What is the InChIKey of 3-(azepan-1-ylsulfonyl)-N-(2-bromo-4-fluorophenyl)-4-chlorobenzamide?
The InChIKey is SJTBIPWTJBKPBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrClFN2O3S/c20-15-12-14(22)6-8-17(15)23-19(25)13-5-7-16(21)18(11-13)28(26,27)24-9-3-1-2-4-10-24/h5-8,11-12H,1-4,9-10H2,(H,23,25).
What are the key properties of 3-(azepan-1-ylsulfonyl)-N-(2-bromo-4-fluorophenyl)-4-chlorobenzamide?
3-(azepan-1-ylsulfonyl)-N-(2-bromo-4-fluorophenyl)-4-chlorobenzamide has a molecular weight of 489.79 g/mol, XLogP of 5.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-ylsulfonyl)-N-(2-bromo-4-fluorophenyl)-4-chlorobenzamide is sourced from PubChem (CID 55796442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).