N-[3-(azepan-1-yl)propyl]-2-bromo-5-sulfamoylbenzamide

C16H24BrN3O3S — CID 134057435

IUPACN-[3-(azepan-1-yl)propyl]-2-bromo-5-sulfamoylbenzamide
SMILESNS(=O)(=O)c1ccc(Br)c(C(=O)NCCCN2CCCCCC2)c1
InChIInChI=1S/C16H24BrN3O3S/c17-15-7-6-13(24(18,22)23)12-14(15)16(21)19-8-5-11-20-9-3-1-2-4-10-20/h6-7,12H,1-5,8-11H2,(H,19,21)(H2,18,22,23)
InChIKeyYZHPUUXDBIDALL-UHFFFAOYSA-N
MW418.36 g/mol
LogP2.09
Rot. Bonds6

About N-[3-(azepan-1-yl)propyl]-2-bromo-5-sulfamoylbenzamide

N-[3-(azepan-1-yl)propyl]-2-bromo-5-sulfamoylbenzamide (PubChem CID 134057435) has the molecular formula C16H24BrN3O3S and a molecular weight of 418.36 g/mol. Its IUPAC name is N-[3-(azepan-1-yl)propyl]-2-bromo-5-sulfamoylbenzamide.

Molecular Properties

Compound NameN-[3-(azepan-1-yl)propyl]-2-bromo-5-sulfamoylbenzamide
PubChem CID134057435
Molecular FormulaC16H24BrN3O3S
Molecular Weight418.36 g/mol
Exact Mass417.07
IUPAC NameN-[3-(azepan-1-yl)propyl]-2-bromo-5-sulfamoylbenzamide
SMILESNS(=O)(=O)c1ccc(Br)c(C(=O)NCCCN2CCCCCC2)c1
InChIInChI=1S/C16H24BrN3O3S/c17-15-7-6-13(24(18,22)23)12-14(15)16(21)19-8-5-11-20-9-3-1-2-4-10-20/h6-7,12H,1-5,8-11H2,(H,19,21)(H2,18,22,23)
InChIKeyYZHPUUXDBIDALL-UHFFFAOYSA-N
XLogP2.09
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.36
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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CID 62634342
2-bromo-N-(2-morpholin-4-ylethyl)-5-piperidin-1-ylsulfonylbenzamide
CID 35162191
N-[2-(azepan-1-yl)ethyl]-2-bromo-5-methylbenzamide
CID 80979640
2-methoxy-N-[3-(4-methylpiperazin-1-yl)propyl]-5-sulfamoylbenzamide
CID 3075862
N-(2-piperidin-1-ylethyl)-4-sulfamoylbenzamide
CID 68595243
2-bromo-N-(2-methoxyethyl)-5-sulfamoylbenzamide
CID 31540706
2-bromo-4-fluoro-N-(3-pyrrolidin-1-ylpropyl)benzamide
CID 60668704
4-bromo-3-methyl-N-(3-piperidin-1-ylpropyl)benzamide
CID 115769516
2-bromo-N-(3-indol-1-ylpropyl)-5-sulfamoylbenzamide
CID 25393245
5-bromo-2-iodo-N-(3-pyrrolidin-1-ylpropyl)benzamide
CID 113219048
3,5-dibromo-N-(3-piperidin-1-ylpropyl)benzamide
CID 107980133
2-bromo-N-[3-(2-methylimidazol-1-yl)propyl]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 55959113

Frequently Asked Questions

What is the IUPAC name of N-[3-(azepan-1-yl)propyl]-2-bromo-5-sulfamoylbenzamide?
The IUPAC name of N-[3-(azepan-1-yl)propyl]-2-bromo-5-sulfamoylbenzamide (CID 134057435) is N-[3-(azepan-1-yl)propyl]-2-bromo-5-sulfamoylbenzamide.
What is the SMILES notation for N-[3-(azepan-1-yl)propyl]-2-bromo-5-sulfamoylbenzamide?
The canonical SMILES for N-[3-(azepan-1-yl)propyl]-2-bromo-5-sulfamoylbenzamide is NS(=O)(=O)c1ccc(Br)c(C(=O)NCCCN2CCCCCC2)c1.
What is the InChIKey of N-[3-(azepan-1-yl)propyl]-2-bromo-5-sulfamoylbenzamide?
The InChIKey is YZHPUUXDBIDALL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrN3O3S/c17-15-7-6-13(24(18,22)23)12-14(15)16(21)19-8-5-11-20-9-3-1-2-4-10-20/h6-7,12H,1-5,8-11H2,(H,19,21)(H2,18,22,23).
What are the key properties of N-[3-(azepan-1-yl)propyl]-2-bromo-5-sulfamoylbenzamide?
N-[3-(azepan-1-yl)propyl]-2-bromo-5-sulfamoylbenzamide has a molecular weight of 418.36 g/mol, XLogP of 2.09, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(azepan-1-yl)propyl]-2-bromo-5-sulfamoylbenzamide is sourced from PubChem (CID 134057435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).