2-(benzylamino)-4-bromo-N-butyl-5-sulfamoylbenzamide

C18H22BrN3O3S — CID 126508113

IUPAC2-(benzylamino)-4-bromo-N-butyl-5-sulfamoylbenzamide
SMILESCCCCNC(=O)c1cc(S(N)(=O)=O)c(Br)cc1NCc1ccccc1
InChIInChI=1S/C18H22BrN3O3S/c1-2-3-9-21-18(23)14-10-17(26(20,24)25)15(19)11-16(14)22-12-13-7-5-4-6-8-13/h4-8,10-11,22H,2-3,9,12H2,1H3,(H,21,23)(H2,20,24,25)
InChIKeyBCMBBMOZXLTCFQ-UHFFFAOYSA-N
MW440.36 g/mol
LogP3.24
Rot. Bonds8

About 2-(benzylamino)-4-bromo-N-butyl-5-sulfamoylbenzamide

2-(benzylamino)-4-bromo-N-butyl-5-sulfamoylbenzamide (PubChem CID 126508113) has the molecular formula C18H22BrN3O3S and a molecular weight of 440.36 g/mol. Its IUPAC name is 2-(benzylamino)-4-bromo-N-butyl-5-sulfamoylbenzamide.

Molecular Properties

Compound Name2-(benzylamino)-4-bromo-N-butyl-5-sulfamoylbenzamide
PubChem CID126508113
Molecular FormulaC18H22BrN3O3S
Molecular Weight440.36 g/mol
Exact Mass439.06
IUPAC Name2-(benzylamino)-4-bromo-N-butyl-5-sulfamoylbenzamide
SMILESCCCCNC(=O)c1cc(S(N)(=O)=O)c(Br)cc1NCc1ccccc1
InChIInChI=1S/C18H22BrN3O3S/c1-2-3-9-21-18(23)14-10-17(26(20,24)25)15(19)11-16(14)22-12-13-7-5-4-6-8-13/h4-8,10-11,22H,2-3,9,12H2,1H3,(H,21,23)(H2,20,24,25)
InChIKeyBCMBBMOZXLTCFQ-UHFFFAOYSA-N
XLogP3.24
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.36
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-((benzylamino)sulfonyl)-4-bromo-N-(4-bromophenyl)benzamide
CID 1039737
3-(azepan-1-ylsulfonyl)-N-(3-bromophenyl)benzamide
CID 1328033
4-bromo-N-butyl-2-(cyclohexylamino)-5-sulfamoylbenzamide
CID 126507636
4-[3-(4-Bromo-phenyl)-3-oxo-propenylamino]-benzenesulfonamide
CID 2185394
4-bromo-N-(4-bromophenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 1039736
N-methyl-2-({3-[(4-methylpiperidin-1-yl)sulfonyl]benzoyl}amino)benzamide
CID 3237637
N-methyl-2-{[3-(piperidin-1-ylsulfonyl)benzoyl]amino}benzamide
CID 3276062
5-(N,N-Dimethylsulfamoyl)-N-phenyl-2-(pyrrolidin-1-yl)benzamide
CID 17453519
N-[5-bromo-2-(piperidine-1-carbonyl)phenyl]-2,6-difluorobenzenesulfonamide
CID 24755148
N-cyclohexyl-2-[methyl(phenylsulfonyl)amino]benzamide
CID 989164
4-bromo-N-phenyl-3-piperidin-1-ylsulfonylbenzamide
CID 1110928
2-[(4-bromophenyl)sulfonyl-methylamino]-N-[2-(pyrrolidine-1-carbonyl)phenyl]acetamide
CID 1255935

Frequently Asked Questions

What is the IUPAC name of 2-(benzylamino)-4-bromo-N-butyl-5-sulfamoylbenzamide?
The IUPAC name of 2-(benzylamino)-4-bromo-N-butyl-5-sulfamoylbenzamide (CID 126508113) is 2-(benzylamino)-4-bromo-N-butyl-5-sulfamoylbenzamide.
What is the SMILES notation for 2-(benzylamino)-4-bromo-N-butyl-5-sulfamoylbenzamide?
The canonical SMILES for 2-(benzylamino)-4-bromo-N-butyl-5-sulfamoylbenzamide is CCCCNC(=O)c1cc(S(N)(=O)=O)c(Br)cc1NCc1ccccc1.
What is the InChIKey of 2-(benzylamino)-4-bromo-N-butyl-5-sulfamoylbenzamide?
The InChIKey is BCMBBMOZXLTCFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrN3O3S/c1-2-3-9-21-18(23)14-10-17(26(20,24)25)15(19)11-16(14)22-12-13-7-5-4-6-8-13/h4-8,10-11,22H,2-3,9,12H2,1H3,(H,21,23)(H2,20,24,25).
What are the key properties of 2-(benzylamino)-4-bromo-N-butyl-5-sulfamoylbenzamide?
2-(benzylamino)-4-bromo-N-butyl-5-sulfamoylbenzamide has a molecular weight of 440.36 g/mol, XLogP of 3.24, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylamino)-4-bromo-N-butyl-5-sulfamoylbenzamide is sourced from PubChem (CID 126508113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).