4-bromo-2-chloro-N-hexan-3-yl-5-sulfamoylbenzamide

C13H18BrClN2O3S — CID 65386333

IUPAC4-bromo-2-chloro-N-hexan-3-yl-5-sulfamoylbenzamide
SMILESCCCC(CC)NC(=O)c1cc(S(N)(=O)=O)c(Br)cc1Cl
InChIInChI=1S/C13H18BrClN2O3S/c1-3-5-8(4-2)17-13(18)9-6-12(21(16,19)20)10(14)7-11(9)15/h6-8H,3-5H2,1-2H3,(H,17,18)(H2,16,19,20)
InChIKeyNXNWHCXUDLKMLH-UHFFFAOYSA-N
MW397.72 g/mol
LogP3.06
Rot. Bonds6

About 4-bromo-2-chloro-N-hexan-3-yl-5-sulfamoylbenzamide

4-bromo-2-chloro-N-hexan-3-yl-5-sulfamoylbenzamide (PubChem CID 65386333) has the molecular formula C13H18BrClN2O3S and a molecular weight of 397.72 g/mol. Its IUPAC name is 4-bromo-2-chloro-N-hexan-3-yl-5-sulfamoylbenzamide.

Molecular Properties

Compound Name4-bromo-2-chloro-N-hexan-3-yl-5-sulfamoylbenzamide
PubChem CID65386333
Molecular FormulaC13H18BrClN2O3S
Molecular Weight397.72 g/mol
Exact Mass395.99
IUPAC Name4-bromo-2-chloro-N-hexan-3-yl-5-sulfamoylbenzamide
SMILESCCCC(CC)NC(=O)c1cc(S(N)(=O)=O)c(Br)cc1Cl
InChIInChI=1S/C13H18BrClN2O3S/c1-3-5-8(4-2)17-13(18)9-6-12(21(16,19)20)10(14)7-11(9)15/h6-8H,3-5H2,1-2H3,(H,17,18)(H2,16,19,20)
InChIKeyNXNWHCXUDLKMLH-UHFFFAOYSA-N
XLogP3.06
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.72
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2,4-dichloro-N-hexan-3-yl-5-sulfamoylbenzamide
CID 63297293
4-bromo-2-chloro-N-(2-methylbutyl)-5-sulfamoylbenzamide
CID 65388652
2,4-dichloro-N-(1-methoxybutan-2-yl)-5-sulfamoylbenzamide
CID 64688965
2-chloro-4-fluoro-N-pentan-2-yl-5-sulfamoylbenzamide
CID 65373984
3-bromo-N-hexan-3-yl-4-methyl-5-sulfamoylbenzamide
CID 81479852
2,4-dichloro-5-(pentan-3-ylcarbamoyl)benzenesulfonyl chloride
CID 65370659
propyl 4-bromo-2-chloro-5-sulfamoylbenzoate
CID 65380802
4-bromo-3-chloro-N-pentan-3-yl-5-sulfamoylbenzamide
CID 81291212
5-bromo-2-methyl-N-pentan-3-yl-3-sulfamoylbenzamide
CID 65373125
3-chloro-5-(hexan-3-ylcarbamoyl)-4-methylbenzenesulfonyl chloride
CID 107100658
4-bromo-2-chloro-N-methyl-N-(2-methylbutyl)-5-sulfamoylbenzamide
CID 65387965
2,3,6-trichloro-N-pentan-3-yl-5-sulfamoylbenzamide
CID 65374079

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-chloro-N-hexan-3-yl-5-sulfamoylbenzamide?
The IUPAC name of 4-bromo-2-chloro-N-hexan-3-yl-5-sulfamoylbenzamide (CID 65386333) is 4-bromo-2-chloro-N-hexan-3-yl-5-sulfamoylbenzamide.
What is the SMILES notation for 4-bromo-2-chloro-N-hexan-3-yl-5-sulfamoylbenzamide?
The canonical SMILES for 4-bromo-2-chloro-N-hexan-3-yl-5-sulfamoylbenzamide is CCCC(CC)NC(=O)c1cc(S(N)(=O)=O)c(Br)cc1Cl.
What is the InChIKey of 4-bromo-2-chloro-N-hexan-3-yl-5-sulfamoylbenzamide?
The InChIKey is NXNWHCXUDLKMLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrClN2O3S/c1-3-5-8(4-2)17-13(18)9-6-12(21(16,19)20)10(14)7-11(9)15/h6-8H,3-5H2,1-2H3,(H,17,18)(H2,16,19,20).
What are the key properties of 4-bromo-2-chloro-N-hexan-3-yl-5-sulfamoylbenzamide?
4-bromo-2-chloro-N-hexan-3-yl-5-sulfamoylbenzamide has a molecular weight of 397.72 g/mol, XLogP of 3.06, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-chloro-N-hexan-3-yl-5-sulfamoylbenzamide is sourced from PubChem (CID 65386333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).