2-bromo-5-fluoro-3-(4-methylpentylcarbamoyl)benzenesulfonyl chloride

C13H16BrClFNO3S — CID 65397999

IUPAC2-bromo-5-fluoro-3-(4-methylpentylcarbamoyl)benzenesulfonyl chloride
SMILESCC(C)CCCNC(=O)c1cc(F)cc(S(=O)(=O)Cl)c1Br
InChIInChI=1S/C13H16BrClFNO3S/c1-8(2)4-3-5-17-13(18)10-6-9(16)7-11(12(10)14)21(15,19)20/h6-8H,3-5H2,1-2H3,(H,17,18)
InChIKeyOQSJDAAMKQXFPQ-UHFFFAOYSA-N
MW400.70 g/mol
LogP3.68
Rot. Bonds6

About 2-bromo-5-fluoro-3-(4-methylpentylcarbamoyl)benzenesulfonyl chloride

2-bromo-5-fluoro-3-(4-methylpentylcarbamoyl)benzenesulfonyl chloride (PubChem CID 65397999) has the molecular formula C13H16BrClFNO3S and a molecular weight of 400.70 g/mol. Its IUPAC name is 2-bromo-5-fluoro-3-(4-methylpentylcarbamoyl)benzenesulfonyl chloride.

Molecular Properties

Compound Name2-bromo-5-fluoro-3-(4-methylpentylcarbamoyl)benzenesulfonyl chloride
PubChem CID65397999
Molecular FormulaC13H16BrClFNO3S
Molecular Weight400.70 g/mol
Exact Mass398.97
IUPAC Name2-bromo-5-fluoro-3-(4-methylpentylcarbamoyl)benzenesulfonyl chloride
SMILESCC(C)CCCNC(=O)c1cc(F)cc(S(=O)(=O)Cl)c1Br
InChIInChI=1S/C13H16BrClFNO3S/c1-8(2)4-3-5-17-13(18)10-6-9(16)7-11(12(10)14)21(15,19)20/h6-8H,3-5H2,1-2H3,(H,17,18)
InChIKeyOQSJDAAMKQXFPQ-UHFFFAOYSA-N
XLogP3.68
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.70
LogP ≤ 53.68
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-bromo-5-fluoro-3-(pentylcarbamoyl)benzenesulfonyl chloride
CID 65368998
2-bromo-5-fluoro-3-(methylcarbamoyl)benzenesulfonyl chloride
CID 65367980
2-bromo-3-(2,2-dimethylpropylcarbamoyl)-5-fluorobenzenesulfonyl chloride
CID 65370787
3-fluoro-5-(4-methylpentylcarbamoyl)benzenesulfonyl chloride
CID 65398193
2,4-dichloro-5-(4-methylpentylcarbamoyl)benzenesulfonyl chloride
CID 65396081
2-bromo-5-fluoro-N-(3-methoxypropyl)-3-sulfamoylbenzamide
CID 63931433
2-bromo-3-(1-cyclopropylethylcarbamoyl)-5-fluorobenzenesulfonyl chloride
CID 65370561
2-bromo-3-(cyclobutylmethylcarbamoyl)-5-fluorobenzenesulfonyl chloride
CID 65370737
2-bromo-3-(cyclopentylcarbamoyl)-5-fluorobenzenesulfonyl chloride
CID 65367953
3-fluoro-4-(5-methylhexylcarbamoyl)benzenesulfonyl chloride
CID 115325505
4-bromo-2-fluoro-5-(3-methoxypropylcarbamoyl)benzenesulfonyl chloride
CID 65368260
3-chloro-4-methyl-5-(4-methylpentylcarbamoyl)benzenesulfonyl chloride
CID 107100668

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-fluoro-3-(4-methylpentylcarbamoyl)benzenesulfonyl chloride?
The IUPAC name of 2-bromo-5-fluoro-3-(4-methylpentylcarbamoyl)benzenesulfonyl chloride (CID 65397999) is 2-bromo-5-fluoro-3-(4-methylpentylcarbamoyl)benzenesulfonyl chloride.
What is the SMILES notation for 2-bromo-5-fluoro-3-(4-methylpentylcarbamoyl)benzenesulfonyl chloride?
The canonical SMILES for 2-bromo-5-fluoro-3-(4-methylpentylcarbamoyl)benzenesulfonyl chloride is CC(C)CCCNC(=O)c1cc(F)cc(S(=O)(=O)Cl)c1Br.
What is the InChIKey of 2-bromo-5-fluoro-3-(4-methylpentylcarbamoyl)benzenesulfonyl chloride?
The InChIKey is OQSJDAAMKQXFPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrClFNO3S/c1-8(2)4-3-5-17-13(18)10-6-9(16)7-11(12(10)14)21(15,19)20/h6-8H,3-5H2,1-2H3,(H,17,18).
What are the key properties of 2-bromo-5-fluoro-3-(4-methylpentylcarbamoyl)benzenesulfonyl chloride?
2-bromo-5-fluoro-3-(4-methylpentylcarbamoyl)benzenesulfonyl chloride has a molecular weight of 400.70 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-fluoro-3-(4-methylpentylcarbamoyl)benzenesulfonyl chloride is sourced from PubChem (CID 65397999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).