2-bromo-3-(1-cyclopropylethylcarbamoyl)-5-fluorobenzenesulfonyl chloride

C12H12BrClFNO3S — CID 65370561

IUPAC2-bromo-3-(1-cyclopropylethylcarbamoyl)-5-fluorobenzenesulfonyl chloride
SMILESCC(NC(=O)c1cc(F)cc(S(=O)(=O)Cl)c1Br)C1CC1
InChIInChI=1S/C12H12BrClFNO3S/c1-6(7-2-3-7)16-12(17)9-4-8(15)5-10(11(9)13)20(14,18)19/h4-7H,2-3H2,1H3,(H,16,17)
InChIKeyZIGLTZZSDKKCET-UHFFFAOYSA-N
MW384.65 g/mol
LogP3.04
Rot. Bonds4

About 2-bromo-3-(1-cyclopropylethylcarbamoyl)-5-fluorobenzenesulfonyl chloride

2-bromo-3-(1-cyclopropylethylcarbamoyl)-5-fluorobenzenesulfonyl chloride (PubChem CID 65370561) has the molecular formula C12H12BrClFNO3S and a molecular weight of 384.65 g/mol. Its IUPAC name is 2-bromo-3-(1-cyclopropylethylcarbamoyl)-5-fluorobenzenesulfonyl chloride.

Molecular Properties

Compound Name2-bromo-3-(1-cyclopropylethylcarbamoyl)-5-fluorobenzenesulfonyl chloride
PubChem CID65370561
Molecular FormulaC12H12BrClFNO3S
Molecular Weight384.65 g/mol
Exact Mass382.94
IUPAC Name2-bromo-3-(1-cyclopropylethylcarbamoyl)-5-fluorobenzenesulfonyl chloride
SMILESCC(NC(=O)c1cc(F)cc(S(=O)(=O)Cl)c1Br)C1CC1
InChIInChI=1S/C12H12BrClFNO3S/c1-6(7-2-3-7)16-12(17)9-4-8(15)5-10(11(9)13)20(14,18)19/h4-7H,2-3H2,1H3,(H,16,17)
InChIKeyZIGLTZZSDKKCET-UHFFFAOYSA-N
XLogP3.04
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 ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-N-(1-cyclopropylethyl)-5-fluoro-3-sulfamoylbenzamide
CID 63933111
N-(1-cyclopropylethyl)-2,5-difluoro-3-sulfamoylbenzamide
CID 65386252
2-bromo-5-fluoro-3-(methylcarbamoyl)benzenesulfonyl chloride
CID 65367980
5-bromo-2-chloro-3-(1-cyclopropylethylcarbamoyl)benzenesulfonyl chloride
CID 65372670
2-bromo-3-(cyclopentylcarbamoyl)-5-fluorobenzenesulfonyl chloride
CID 65367953
2-bromo-3-(cyclobutylmethylcarbamoyl)-5-fluorobenzenesulfonyl chloride
CID 65370737
4-bromo-N-(1-cyclopropylethyl)-2-fluoro-5-sulfamoylbenzamide
CID 65387022
5-(1-cyclopropylethylcarbamoyl)-2-fluorobenzenesulfonyl chloride
CID 65373055
5-chloro-3-(1-cyclopropylethylcarbamoyl)-2-methylbenzenesulfonyl chloride
CID 82890365
2-bromo-5-fluoro-3-(4-methylpentylcarbamoyl)benzenesulfonyl chloride
CID 65397999
2-bromo-3-(2,2-dimethylpropylcarbamoyl)-5-fluorobenzenesulfonyl chloride
CID 65370787
3-bromo-5-(1-cyclopropylethylcarbamoyl)-2-methylbenzenesulfonyl chloride
CID 81488328

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-(1-cyclopropylethylcarbamoyl)-5-fluorobenzenesulfonyl chloride?
The IUPAC name of 2-bromo-3-(1-cyclopropylethylcarbamoyl)-5-fluorobenzenesulfonyl chloride (CID 65370561) is 2-bromo-3-(1-cyclopropylethylcarbamoyl)-5-fluorobenzenesulfonyl chloride.
What is the SMILES notation for 2-bromo-3-(1-cyclopropylethylcarbamoyl)-5-fluorobenzenesulfonyl chloride?
The canonical SMILES for 2-bromo-3-(1-cyclopropylethylcarbamoyl)-5-fluorobenzenesulfonyl chloride is CC(NC(=O)c1cc(F)cc(S(=O)(=O)Cl)c1Br)C1CC1.
What is the InChIKey of 2-bromo-3-(1-cyclopropylethylcarbamoyl)-5-fluorobenzenesulfonyl chloride?
The InChIKey is ZIGLTZZSDKKCET-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrClFNO3S/c1-6(7-2-3-7)16-12(17)9-4-8(15)5-10(11(9)13)20(14,18)19/h4-7H,2-3H2,1H3,(H,16,17).
What are the key properties of 2-bromo-3-(1-cyclopropylethylcarbamoyl)-5-fluorobenzenesulfonyl chloride?
2-bromo-3-(1-cyclopropylethylcarbamoyl)-5-fluorobenzenesulfonyl chloride has a molecular weight of 384.65 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-(1-cyclopropylethylcarbamoyl)-5-fluorobenzenesulfonyl chloride is sourced from PubChem (CID 65370561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).