3-(azepan-1-ylsulfonyl)-N-(3-bromophenyl)benzamide

C19H21BrN2O3S — CID 1328033

IUPAC3-(azepan-1-ylsulfonyl)-N-(3-bromophenyl)benzamide
SMILESO=C(Nc1cccc(Br)c1)c1cccc(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C19H21BrN2O3S/c20-16-8-6-9-17(14-16)21-19(23)15-7-5-10-18(13-15)26(24,25)22-11-3-1-2-4-12-22/h5-10,13-14H,1-4,11-12H2,(H,21,23)
InChIKeyIYAYHZZWYNXHEQ-UHFFFAOYSA-N
MW437.36 g/mol
LogP4.27
Rot. Bonds4

About 3-(azepan-1-ylsulfonyl)-N-(3-bromophenyl)benzamide

3-(azepan-1-ylsulfonyl)-N-(3-bromophenyl)benzamide (PubChem CID 1328033) has the molecular formula C19H21BrN2O3S and a molecular weight of 437.36 g/mol. Its IUPAC name is 3-(azepan-1-ylsulfonyl)-N-(3-bromophenyl)benzamide.

Molecular Properties

Compound Name3-(azepan-1-ylsulfonyl)-N-(3-bromophenyl)benzamide
PubChem CID1328033
Molecular FormulaC19H21BrN2O3S
Molecular Weight437.36 g/mol
Exact Mass436.05
IUPAC Name3-(azepan-1-ylsulfonyl)-N-(3-bromophenyl)benzamide
SMILESO=C(Nc1cccc(Br)c1)c1cccc(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C19H21BrN2O3S/c20-16-8-6-9-17(14-16)21-19(23)15-7-5-10-18(13-15)26(24,25)22-11-3-1-2-4-12-22/h5-10,13-14H,1-4,11-12H2,(H,21,23)
InChIKeyIYAYHZZWYNXHEQ-UHFFFAOYSA-N
XLogP4.27
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.36
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-((benzylamino)sulfonyl)-4-bromo-N-(4-bromophenyl)benzamide
CID 1039737
N-(4-bromophenyl) 3-(4-bromophenylaminosulfonyl)benzamide
CID 1076689
4-bromo-N-butyl-2-(cyclohexylamino)-5-sulfamoylbenzamide
CID 126507636
2-(benzylamino)-4-bromo-N-butyl-5-sulfamoylbenzamide
CID 126508113
N-Phenyl-3-(1-piperidinylsulfonyl)benzamide
CID 558837
N-(4-cyanophenyl)-3-(diethylsulfamoyl)benzamide
CID 3241048
N-cyclopentyl-3-[methyl(phenyl)sulfamoyl]benzamide
CID 2358978
3-(azetidine-1-carbonyl)-N-(4-bromophenyl)benzene-1-sulfonamide
CID 24816976
4-bromo-N-(4-bromophenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 1039736
3-(azepan-1-ylsulfonyl)-4-methyl-N-(4-methylphenyl)benzamide
CID 1250097
3-[(diethylamino)sulfonyl]-N-(3-methylphenyl)benzamide
CID 789345
3-(cyclopentylsulfamoyl)-N-phenylbenzamide
CID 793738

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-ylsulfonyl)-N-(3-bromophenyl)benzamide?
The IUPAC name of 3-(azepan-1-ylsulfonyl)-N-(3-bromophenyl)benzamide (CID 1328033) is 3-(azepan-1-ylsulfonyl)-N-(3-bromophenyl)benzamide.
What is the SMILES notation for 3-(azepan-1-ylsulfonyl)-N-(3-bromophenyl)benzamide?
The canonical SMILES for 3-(azepan-1-ylsulfonyl)-N-(3-bromophenyl)benzamide is O=C(Nc1cccc(Br)c1)c1cccc(S(=O)(=O)N2CCCCCC2)c1.
What is the InChIKey of 3-(azepan-1-ylsulfonyl)-N-(3-bromophenyl)benzamide?
The InChIKey is IYAYHZZWYNXHEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN2O3S/c20-16-8-6-9-17(14-16)21-19(23)15-7-5-10-18(13-15)26(24,25)22-11-3-1-2-4-12-22/h5-10,13-14H,1-4,11-12H2,(H,21,23).
What are the key properties of 3-(azepan-1-ylsulfonyl)-N-(3-bromophenyl)benzamide?
3-(azepan-1-ylsulfonyl)-N-(3-bromophenyl)benzamide has a molecular weight of 437.36 g/mol, XLogP of 4.27, 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-(3-bromophenyl)benzamide is sourced from PubChem (CID 1328033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).