2-bromo-3-(2,2-dimethylpropylcarbamoyl)-5-fluorobenzenesulfonyl chloride

C12H14BrClFNO3S — CID 65370787

IUPAC2-bromo-3-(2,2-dimethylpropylcarbamoyl)-5-fluorobenzenesulfonyl chloride
SMILESCC(C)(C)CNC(=O)c1cc(F)cc(S(=O)(=O)Cl)c1Br
InChIInChI=1S/C12H14BrClFNO3S/c1-12(2,3)6-16-11(17)8-4-7(15)5-9(10(8)13)20(14,18)19/h4-5H,6H2,1-3H3,(H,16,17)
InChIKeyLZVHRSUFZPCWJA-UHFFFAOYSA-N
MW386.67 g/mol
LogP3.29
Rot. Bonds3

About 2-bromo-3-(2,2-dimethylpropylcarbamoyl)-5-fluorobenzenesulfonyl chloride

2-bromo-3-(2,2-dimethylpropylcarbamoyl)-5-fluorobenzenesulfonyl chloride (PubChem CID 65370787) has the molecular formula C12H14BrClFNO3S and a molecular weight of 386.67 g/mol. Its IUPAC name is 2-bromo-3-(2,2-dimethylpropylcarbamoyl)-5-fluorobenzenesulfonyl chloride.

Molecular Properties

Compound Name2-bromo-3-(2,2-dimethylpropylcarbamoyl)-5-fluorobenzenesulfonyl chloride
PubChem CID65370787
Molecular FormulaC12H14BrClFNO3S
Molecular Weight386.67 g/mol
Exact Mass384.96
IUPAC Name2-bromo-3-(2,2-dimethylpropylcarbamoyl)-5-fluorobenzenesulfonyl chloride
SMILESCC(C)(C)CNC(=O)c1cc(F)cc(S(=O)(=O)Cl)c1Br
InChIInChI=1S/C12H14BrClFNO3S/c1-12(2,3)6-16-11(17)8-4-7(15)5-9(10(8)13)20(14,18)19/h4-5H,6H2,1-3H3,(H,16,17)
InChIKeyLZVHRSUFZPCWJA-UHFFFAOYSA-N
XLogP3.29
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.67
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-5-fluoro-3-(methylcarbamoyl)benzenesulfonyl chloride
CID 65367980
2-bromo-5-fluoro-3-(pentylcarbamoyl)benzenesulfonyl chloride
CID 65368998
2-bromo-5-fluoro-3-(4-methylpentylcarbamoyl)benzenesulfonyl chloride
CID 65397999
2-bromo-3-(cyclobutylmethylcarbamoyl)-5-fluorobenzenesulfonyl chloride
CID 65370737
4-chloro-5-(2,2-dimethylpropylcarbamoyl)-2-fluorobenzenesulfonyl chloride
CID 65370403
2-bromo-3-(cyclopentylcarbamoyl)-5-fluorobenzenesulfonyl chloride
CID 65367953
2-bromo-3-(1-cyclopropylethylcarbamoyl)-5-fluorobenzenesulfonyl chloride
CID 65370561
2-bromo-4-fluoro-5-(2,2,2-trifluoroethylcarbamoyl)benzenesulfonyl chloride
CID 65370283
5-(2,2-dimethylbutylcarbamoyl)-2,4-difluorobenzenesulfonyl chloride
CID 103465541
5-fluoro-2-methyl-3-(3,3,3-trifluoropropylcarbamoyl)benzenesulfonyl chloride
CID 65398199
2-bromo-5-fluoro-3-(pyrrolidine-1-carbonyl)benzenesulfonyl chloride
CID 65366904
3-bromo-5-(2,2-dimethylpropylcarbamoyl)benzenesulfonyl chloride
CID 65371168

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-(2,2-dimethylpropylcarbamoyl)-5-fluorobenzenesulfonyl chloride?
The IUPAC name of 2-bromo-3-(2,2-dimethylpropylcarbamoyl)-5-fluorobenzenesulfonyl chloride (CID 65370787) is 2-bromo-3-(2,2-dimethylpropylcarbamoyl)-5-fluorobenzenesulfonyl chloride.
What is the SMILES notation for 2-bromo-3-(2,2-dimethylpropylcarbamoyl)-5-fluorobenzenesulfonyl chloride?
The canonical SMILES for 2-bromo-3-(2,2-dimethylpropylcarbamoyl)-5-fluorobenzenesulfonyl chloride is CC(C)(C)CNC(=O)c1cc(F)cc(S(=O)(=O)Cl)c1Br.
What is the InChIKey of 2-bromo-3-(2,2-dimethylpropylcarbamoyl)-5-fluorobenzenesulfonyl chloride?
The InChIKey is LZVHRSUFZPCWJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClFNO3S/c1-12(2,3)6-16-11(17)8-4-7(15)5-9(10(8)13)20(14,18)19/h4-5H,6H2,1-3H3,(H,16,17).
What are the key properties of 2-bromo-3-(2,2-dimethylpropylcarbamoyl)-5-fluorobenzenesulfonyl chloride?
2-bromo-3-(2,2-dimethylpropylcarbamoyl)-5-fluorobenzenesulfonyl chloride has a molecular weight of 386.67 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-(2,2-dimethylpropylcarbamoyl)-5-fluorobenzenesulfonyl chloride is sourced from PubChem (CID 65370787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).