2-bromo-4-chloro-5-(hexylcarbamoyl)benzenesulfonyl chloride

C13H16BrCl2NO3S — CID 65397654

IUPAC2-bromo-4-chloro-5-(hexylcarbamoyl)benzenesulfonyl chloride
SMILESCCCCCCNC(=O)c1cc(S(=O)(=O)Cl)c(Br)cc1Cl
InChIInChI=1S/C13H16BrCl2NO3S/c1-2-3-4-5-6-17-13(18)9-7-12(21(16,19)20)10(14)8-11(9)15/h7-8H,2-6H2,1H3,(H,17,18)
InChIKeyPVRJBFSLDSUZQV-UHFFFAOYSA-N
MW417.15 g/mol
LogP4.34
Rot. Bonds7

About 2-bromo-4-chloro-5-(hexylcarbamoyl)benzenesulfonyl chloride

2-bromo-4-chloro-5-(hexylcarbamoyl)benzenesulfonyl chloride (PubChem CID 65397654) has the molecular formula C13H16BrCl2NO3S and a molecular weight of 417.15 g/mol. Its IUPAC name is 2-bromo-4-chloro-5-(hexylcarbamoyl)benzenesulfonyl chloride.

Molecular Properties

Compound Name2-bromo-4-chloro-5-(hexylcarbamoyl)benzenesulfonyl chloride
PubChem CID65397654
Molecular FormulaC13H16BrCl2NO3S
Molecular Weight417.15 g/mol
Exact Mass414.94
IUPAC Name2-bromo-4-chloro-5-(hexylcarbamoyl)benzenesulfonyl chloride
SMILESCCCCCCNC(=O)c1cc(S(=O)(=O)Cl)c(Br)cc1Cl
InChIInChI=1S/C13H16BrCl2NO3S/c1-2-3-4-5-6-17-13(18)9-7-12(21(16,19)20)10(14)8-11(9)15/h7-8H,2-6H2,1H3,(H,17,18)
InChIKeyPVRJBFSLDSUZQV-UHFFFAOYSA-N
XLogP4.34
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.15
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,4-dichloro-N-pentyl-5-sulfamoylbenzamide
CID 60635006
2-bromo-4-chloro-5-(2-methylbutylcarbamoyl)benzenesulfonyl chloride
CID 65396451
2-chloro-4-fluoro-N-pentyl-5-sulfamoylbenzamide
CID 65373631
2-bromo-5-fluoro-3-(pentylcarbamoyl)benzenesulfonyl chloride
CID 65368998
5-bromo-3-(butylcarbamoyl)-2-chlorobenzenesulfonyl chloride
CID 65367692
2,4-dichloro-5-(4-methylpentylcarbamoyl)benzenesulfonyl chloride
CID 65396081
2,4-dichloro-5-(cyclopropylsulfamoyl)-N-pentylbenzamide
CID 46665692
N-butyl-2,4-dichloro-5-(dimethylsulfamoyl)benzamide
CID 4917995
2,4-dichloro-N-nonylbenzamide
CID 3596264
2-bromo-4-chloro-5-[(1-methylcyclopropyl)carbamoyl]benzenesulfonyl chloride
CID 113486107
3-bromo-2-chloro-N-hexylbenzamide
CID 103975214
2-chloro-N-undecylbenzamide
CID 3373978

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-chloro-5-(hexylcarbamoyl)benzenesulfonyl chloride?
The IUPAC name of 2-bromo-4-chloro-5-(hexylcarbamoyl)benzenesulfonyl chloride (CID 65397654) is 2-bromo-4-chloro-5-(hexylcarbamoyl)benzenesulfonyl chloride.
What is the SMILES notation for 2-bromo-4-chloro-5-(hexylcarbamoyl)benzenesulfonyl chloride?
The canonical SMILES for 2-bromo-4-chloro-5-(hexylcarbamoyl)benzenesulfonyl chloride is CCCCCCNC(=O)c1cc(S(=O)(=O)Cl)c(Br)cc1Cl.
What is the InChIKey of 2-bromo-4-chloro-5-(hexylcarbamoyl)benzenesulfonyl chloride?
The InChIKey is PVRJBFSLDSUZQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrCl2NO3S/c1-2-3-4-5-6-17-13(18)9-7-12(21(16,19)20)10(14)8-11(9)15/h7-8H,2-6H2,1H3,(H,17,18).
What are the key properties of 2-bromo-4-chloro-5-(hexylcarbamoyl)benzenesulfonyl chloride?
2-bromo-4-chloro-5-(hexylcarbamoyl)benzenesulfonyl chloride has a molecular weight of 417.15 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-chloro-5-(hexylcarbamoyl)benzenesulfonyl chloride is sourced from PubChem (CID 65397654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).