2-bromo-3-(cyclobutylmethylcarbamoyl)-5-fluorobenzenesulfonyl chloride

C12H12BrClFNO3S — CID 65370737

IUPAC2-bromo-3-(cyclobutylmethylcarbamoyl)-5-fluorobenzenesulfonyl chloride
SMILESO=C(NCC1CCC1)c1cc(F)cc(S(=O)(=O)Cl)c1Br
InChIInChI=1S/C12H12BrClFNO3S/c13-11-9(12(17)16-6-7-2-1-3-7)4-8(15)5-10(11)20(14,18)19/h4-5,7H,1-3,6H2,(H,16,17)
InChIKeyIVPFCRZGWNUFOV-UHFFFAOYSA-N
MW384.65 g/mol
LogP3.05
Rot. Bonds4

About 2-bromo-3-(cyclobutylmethylcarbamoyl)-5-fluorobenzenesulfonyl chloride

2-bromo-3-(cyclobutylmethylcarbamoyl)-5-fluorobenzenesulfonyl chloride (PubChem CID 65370737) has the molecular formula C12H12BrClFNO3S and a molecular weight of 384.65 g/mol. Its IUPAC name is 2-bromo-3-(cyclobutylmethylcarbamoyl)-5-fluorobenzenesulfonyl chloride.

Molecular Properties

Compound Name2-bromo-3-(cyclobutylmethylcarbamoyl)-5-fluorobenzenesulfonyl chloride
PubChem CID65370737
Molecular FormulaC12H12BrClFNO3S
Molecular Weight384.65 g/mol
Exact Mass382.94
IUPAC Name2-bromo-3-(cyclobutylmethylcarbamoyl)-5-fluorobenzenesulfonyl chloride
SMILESO=C(NCC1CCC1)c1cc(F)cc(S(=O)(=O)Cl)c1Br
InChIInChI=1S/C12H12BrClFNO3S/c13-11-9(12(17)16-6-7-2-1-3-7)4-8(15)5-10(11)20(14,18)19/h4-5,7H,1-3,6H2,(H,16,17)
InChIKeyIVPFCRZGWNUFOV-UHFFFAOYSA-N
XLogP3.05
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.65
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-3-(cyclopentylcarbamoyl)-5-fluorobenzenesulfonyl chloride
CID 65367953
2-bromo-3-(2,2-dimethylpropylcarbamoyl)-5-fluorobenzenesulfonyl chloride
CID 65370787
2-bromo-5-(cyclopropylmethylcarbamoyl)-4-fluorobenzenesulfonyl chloride
CID 65370657
2-bromo-5-fluoro-3-(methylcarbamoyl)benzenesulfonyl chloride
CID 65367980
2-bromo-5-fluoro-3-(pentylcarbamoyl)benzenesulfonyl chloride
CID 65368998
2-chloro-5-(cyclopentylmethylcarbamoyl)-4-fluorobenzenesulfonyl chloride
CID 65372080
2-bromo-5-fluoro-N-(oxolan-3-ylmethyl)-3-sulfamoylbenzamide
CID 63932911
2-bromo-3-(1-cyclopropylethylcarbamoyl)-5-fluorobenzenesulfonyl chloride
CID 65370561
2-bromo-5-fluoro-3-(4-methylpentylcarbamoyl)benzenesulfonyl chloride
CID 65397999
2-bromo-5-fluoro-3-(pyrrolidine-1-carbonyl)benzenesulfonyl chloride
CID 65366904
2-amino-N-(cyclohexylmethyl)-5-fluorobenzamide
CID 43371580
2-bromo-5-fluoro-3-(piperidine-1-carbonyl)benzenesulfonyl chloride
CID 65367099

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-(cyclobutylmethylcarbamoyl)-5-fluorobenzenesulfonyl chloride?
The IUPAC name of 2-bromo-3-(cyclobutylmethylcarbamoyl)-5-fluorobenzenesulfonyl chloride (CID 65370737) is 2-bromo-3-(cyclobutylmethylcarbamoyl)-5-fluorobenzenesulfonyl chloride.
What is the SMILES notation for 2-bromo-3-(cyclobutylmethylcarbamoyl)-5-fluorobenzenesulfonyl chloride?
The canonical SMILES for 2-bromo-3-(cyclobutylmethylcarbamoyl)-5-fluorobenzenesulfonyl chloride is O=C(NCC1CCC1)c1cc(F)cc(S(=O)(=O)Cl)c1Br.
What is the InChIKey of 2-bromo-3-(cyclobutylmethylcarbamoyl)-5-fluorobenzenesulfonyl chloride?
The InChIKey is IVPFCRZGWNUFOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrClFNO3S/c13-11-9(12(17)16-6-7-2-1-3-7)4-8(15)5-10(11)20(14,18)19/h4-5,7H,1-3,6H2,(H,16,17).
What are the key properties of 2-bromo-3-(cyclobutylmethylcarbamoyl)-5-fluorobenzenesulfonyl chloride?
2-bromo-3-(cyclobutylmethylcarbamoyl)-5-fluorobenzenesulfonyl chloride has a molecular weight of 384.65 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-(cyclobutylmethylcarbamoyl)-5-fluorobenzenesulfonyl chloride is sourced from PubChem (CID 65370737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).