2-bromo-4-chloro-5-(2-methylbutylcarbamoyl)benzenesulfonyl chloride

C12H14BrCl2NO3S — CID 65396451

IUPAC2-bromo-4-chloro-5-(2-methylbutylcarbamoyl)benzenesulfonyl chloride
SMILESCCC(C)CNC(=O)c1cc(S(=O)(=O)Cl)c(Br)cc1Cl
InChIInChI=1S/C12H14BrCl2NO3S/c1-3-7(2)6-16-12(17)8-4-11(20(15,18)19)9(13)5-10(8)14/h4-5,7H,3,6H2,1-2H3,(H,16,17)
InChIKeyXOIKUUGJFQECNY-UHFFFAOYSA-N
MW403.13 g/mol
LogP3.81
Rot. Bonds5

About 2-bromo-4-chloro-5-(2-methylbutylcarbamoyl)benzenesulfonyl chloride

2-bromo-4-chloro-5-(2-methylbutylcarbamoyl)benzenesulfonyl chloride (PubChem CID 65396451) has the molecular formula C12H14BrCl2NO3S and a molecular weight of 403.13 g/mol. Its IUPAC name is 2-bromo-4-chloro-5-(2-methylbutylcarbamoyl)benzenesulfonyl chloride.

Molecular Properties

Compound Name2-bromo-4-chloro-5-(2-methylbutylcarbamoyl)benzenesulfonyl chloride
PubChem CID65396451
Molecular FormulaC12H14BrCl2NO3S
Molecular Weight403.13 g/mol
Exact Mass400.93
IUPAC Name2-bromo-4-chloro-5-(2-methylbutylcarbamoyl)benzenesulfonyl chloride
SMILESCCC(C)CNC(=O)c1cc(S(=O)(=O)Cl)c(Br)cc1Cl
InChIInChI=1S/C12H14BrCl2NO3S/c1-3-7(2)6-16-12(17)8-4-11(20(15,18)19)9(13)5-10(8)14/h4-5,7H,3,6H2,1-2H3,(H,16,17)
InChIKeyXOIKUUGJFQECNY-UHFFFAOYSA-N
XLogP3.81
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.13
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-2-chloro-N-(2-methylbutyl)-5-sulfamoylbenzamide
CID 65388652
2-bromo-4-chloro-5-(hexylcarbamoyl)benzenesulfonyl chloride
CID 65397654
2-bromo-4-chloro-5-[(1-methylcyclopropyl)carbamoyl]benzenesulfonyl chloride
CID 113486107
4-bromo-3-chloro-N-(2-methylbutyl)benzamide
CID 81308083
2,4-dichloro-5-(pentan-3-ylcarbamoyl)benzenesulfonyl chloride
CID 65370659
4-bromo-2-chloro-N-methyl-N-(2-methylbutyl)-5-sulfamoylbenzamide
CID 65387965
2-bromo-4-fluoro-N-(2-methylbutyl)benzamide
CID 62693317
4-bromo-2-chloro-N-hexan-3-yl-5-sulfamoylbenzamide
CID 65386333
tert-butyl 4-bromo-2-chloro-5-chlorosulfonylbenzoate
CID 65397317
5-bromo-3-(2,3-dimethylbutylcarbamoyl)-2-methylbenzenesulfonyl chloride
CID 65396511
5-bromo-N-(2-methylbutyl)-4-sulfamoylfuran-2-carboxamide
CID 65388655
5-bromo-2-hydroxy-N-(2-methylbutyl)benzamide
CID 107729737

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-chloro-5-(2-methylbutylcarbamoyl)benzenesulfonyl chloride?
The IUPAC name of 2-bromo-4-chloro-5-(2-methylbutylcarbamoyl)benzenesulfonyl chloride (CID 65396451) is 2-bromo-4-chloro-5-(2-methylbutylcarbamoyl)benzenesulfonyl chloride.
What is the SMILES notation for 2-bromo-4-chloro-5-(2-methylbutylcarbamoyl)benzenesulfonyl chloride?
The canonical SMILES for 2-bromo-4-chloro-5-(2-methylbutylcarbamoyl)benzenesulfonyl chloride is CCC(C)CNC(=O)c1cc(S(=O)(=O)Cl)c(Br)cc1Cl.
What is the InChIKey of 2-bromo-4-chloro-5-(2-methylbutylcarbamoyl)benzenesulfonyl chloride?
The InChIKey is XOIKUUGJFQECNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrCl2NO3S/c1-3-7(2)6-16-12(17)8-4-11(20(15,18)19)9(13)5-10(8)14/h4-5,7H,3,6H2,1-2H3,(H,16,17).
What are the key properties of 2-bromo-4-chloro-5-(2-methylbutylcarbamoyl)benzenesulfonyl chloride?
2-bromo-4-chloro-5-(2-methylbutylcarbamoyl)benzenesulfonyl chloride has a molecular weight of 403.13 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-chloro-5-(2-methylbutylcarbamoyl)benzenesulfonyl chloride is sourced from PubChem (CID 65396451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).