2-bromo-5-fluoro-3-(pentylcarbamoyl)benzenesulfonyl chloride

C12H14BrClFNO3S — CID 65368998

IUPAC2-bromo-5-fluoro-3-(pentylcarbamoyl)benzenesulfonyl chloride
SMILESCCCCCNC(=O)c1cc(F)cc(S(=O)(=O)Cl)c1Br
InChIInChI=1S/C12H14BrClFNO3S/c1-2-3-4-5-16-12(17)9-6-8(15)7-10(11(9)13)20(14,18)19/h6-7H,2-5H2,1H3,(H,16,17)
InChIKeyHFMPPKWAQAWFJO-UHFFFAOYSA-N
MW386.67 g/mol
LogP3.44
Rot. Bonds6

About 2-bromo-5-fluoro-3-(pentylcarbamoyl)benzenesulfonyl chloride

2-bromo-5-fluoro-3-(pentylcarbamoyl)benzenesulfonyl chloride (PubChem CID 65368998) has the molecular formula C12H14BrClFNO3S and a molecular weight of 386.67 g/mol. Its IUPAC name is 2-bromo-5-fluoro-3-(pentylcarbamoyl)benzenesulfonyl chloride.

Molecular Properties

Compound Name2-bromo-5-fluoro-3-(pentylcarbamoyl)benzenesulfonyl chloride
PubChem CID65368998
Molecular FormulaC12H14BrClFNO3S
Molecular Weight386.67 g/mol
Exact Mass384.96
IUPAC Name2-bromo-5-fluoro-3-(pentylcarbamoyl)benzenesulfonyl chloride
SMILESCCCCCNC(=O)c1cc(F)cc(S(=O)(=O)Cl)c1Br
InChIInChI=1S/C12H14BrClFNO3S/c1-2-3-4-5-16-12(17)9-6-8(15)7-10(11(9)13)20(14,18)19/h6-7H,2-5H2,1H3,(H,16,17)
InChIKeyHFMPPKWAQAWFJO-UHFFFAOYSA-N
XLogP3.44
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.67
LogP ≤ 53.44
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-(4-methylpentylcarbamoyl)benzenesulfonyl chloride
CID 65397999
2-bromo-3-(2,2-dimethylpropylcarbamoyl)-5-fluorobenzenesulfonyl chloride
CID 65370787
2-bromo-5-fluoro-3-(methylcarbamoyl)benzenesulfonyl chloride
CID 65367980
2-bromo-4-chloro-5-(hexylcarbamoyl)benzenesulfonyl chloride
CID 65397654
2-bromo-5-fluoro-N-(3-methoxypropyl)-3-sulfamoylbenzamide
CID 63931433
2-bromo-3-(cyclobutylmethylcarbamoyl)-5-fluorobenzenesulfonyl chloride
CID 65370737
2-bromo-3-(cyclopentylcarbamoyl)-5-fluorobenzenesulfonyl chloride
CID 65367953
5-bromo-3-(butylcarbamoyl)-2-chlorobenzenesulfonyl chloride
CID 65367692
4-fluoro-3-methyl-5-(pentylcarbamoyl)benzenesulfonyl chloride
CID 81478950
2-bromo-3-(1-cyclopropylethylcarbamoyl)-5-fluorobenzenesulfonyl chloride
CID 65370561
2,5-difluoro-N-undecylbenzamide
CID 91717430
5-fluoro-2-methyl-3-(3,3,3-trifluoropropylcarbamoyl)benzenesulfonyl chloride
CID 65398199

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-fluoro-3-(pentylcarbamoyl)benzenesulfonyl chloride?
The IUPAC name of 2-bromo-5-fluoro-3-(pentylcarbamoyl)benzenesulfonyl chloride (CID 65368998) is 2-bromo-5-fluoro-3-(pentylcarbamoyl)benzenesulfonyl chloride.
What is the SMILES notation for 2-bromo-5-fluoro-3-(pentylcarbamoyl)benzenesulfonyl chloride?
The canonical SMILES for 2-bromo-5-fluoro-3-(pentylcarbamoyl)benzenesulfonyl chloride is CCCCCNC(=O)c1cc(F)cc(S(=O)(=O)Cl)c1Br.
What is the InChIKey of 2-bromo-5-fluoro-3-(pentylcarbamoyl)benzenesulfonyl chloride?
The InChIKey is HFMPPKWAQAWFJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClFNO3S/c1-2-3-4-5-16-12(17)9-6-8(15)7-10(11(9)13)20(14,18)19/h6-7H,2-5H2,1H3,(H,16,17).
What are the key properties of 2-bromo-5-fluoro-3-(pentylcarbamoyl)benzenesulfonyl chloride?
2-bromo-5-fluoro-3-(pentylcarbamoyl)benzenesulfonyl chloride has a molecular weight of 386.67 g/mol, XLogP of 3.44, 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-(pentylcarbamoyl)benzenesulfonyl chloride is sourced from PubChem (CID 65368998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).