2-bromo-5-(2,3,3-trimethylbutylcarbamoyl)benzenesulfonyl chloride

C14H19BrClNO3S — CID 83145232

IUPAC2-bromo-5-(2,3,3-trimethylbutylcarbamoyl)benzenesulfonyl chloride
SMILESCC(CNC(=O)c1ccc(Br)c(S(=O)(=O)Cl)c1)C(C)(C)C
InChIInChI=1S/C14H19BrClNO3S/c1-9(14(2,3)4)8-17-13(18)10-5-6-11(15)12(7-10)21(16,19)20/h5-7,9H,8H2,1-4H3,(H,17,18)
InChIKeyYVUFTFZVKPENMH-UHFFFAOYSA-N
MW396.73 g/mol
LogP3.79
Rot. Bonds4

About 2-bromo-5-(2,3,3-trimethylbutylcarbamoyl)benzenesulfonyl chloride

2-bromo-5-(2,3,3-trimethylbutylcarbamoyl)benzenesulfonyl chloride (PubChem CID 83145232) has the molecular formula C14H19BrClNO3S and a molecular weight of 396.73 g/mol. Its IUPAC name is 2-bromo-5-(2,3,3-trimethylbutylcarbamoyl)benzenesulfonyl chloride.

Molecular Properties

Compound Name2-bromo-5-(2,3,3-trimethylbutylcarbamoyl)benzenesulfonyl chloride
PubChem CID83145232
Molecular FormulaC14H19BrClNO3S
Molecular Weight396.73 g/mol
Exact Mass395.00
IUPAC Name2-bromo-5-(2,3,3-trimethylbutylcarbamoyl)benzenesulfonyl chloride
SMILESCC(CNC(=O)c1ccc(Br)c(S(=O)(=O)Cl)c1)C(C)(C)C
InChIInChI=1S/C14H19BrClNO3S/c1-9(14(2,3)4)8-17-13(18)10-5-6-11(15)12(7-10)21(16,19)20/h5-7,9H,8H2,1-4H3,(H,17,18)
InChIKeyYVUFTFZVKPENMH-UHFFFAOYSA-N
XLogP3.79
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.73
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-3-hydroxy-N-(2,3,3-trimethylbutyl)benzamide
CID 103873277
4-amino-3-bromo-N-(2,3,3-trimethylbutyl)benzamide
CID 83143162
4-bromo-3-nitro-N-(2,3,3-trimethylbutyl)benzamide
CID 78965821
3-bromo-4-methoxy-N-(2,3,3-trimethylbutyl)benzamide
CID 78965757
2-bromo-5-(3-methoxypropylcarbamoyl)benzenesulfonyl chloride
CID 65368304
2-methyl-5-(2-methylpropylcarbamoyl)benzenesulfonyl chloride
CID 65367998
5-(2,3-dimethylbutylcarbamoyl)-2-methoxybenzenesulfonyl chloride
CID 65398816
2-bromo-5-(trifluoromethyl)-N-(2,3,3-trimethylbutyl)benzamide
CID 83142426
2-bromo-5-(diethylcarbamoyl)benzenesulfonyl chloride
CID 65369018
3-bromo-5-methyl-N-(2,3,3-trimethylbutyl)benzamide
CID 104852960
5-bromo-N-(2,3,3-trimethylbutyl)thiophene-3-carboxamide
CID 78965929
4-bromo-N-(3-methylbutyl)-3-sulfamoylbenzamide
CID 38768051

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(2,3,3-trimethylbutylcarbamoyl)benzenesulfonyl chloride?
The IUPAC name of 2-bromo-5-(2,3,3-trimethylbutylcarbamoyl)benzenesulfonyl chloride (CID 83145232) is 2-bromo-5-(2,3,3-trimethylbutylcarbamoyl)benzenesulfonyl chloride.
What is the SMILES notation for 2-bromo-5-(2,3,3-trimethylbutylcarbamoyl)benzenesulfonyl chloride?
The canonical SMILES for 2-bromo-5-(2,3,3-trimethylbutylcarbamoyl)benzenesulfonyl chloride is CC(CNC(=O)c1ccc(Br)c(S(=O)(=O)Cl)c1)C(C)(C)C.
What is the InChIKey of 2-bromo-5-(2,3,3-trimethylbutylcarbamoyl)benzenesulfonyl chloride?
The InChIKey is YVUFTFZVKPENMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrClNO3S/c1-9(14(2,3)4)8-17-13(18)10-5-6-11(15)12(7-10)21(16,19)20/h5-7,9H,8H2,1-4H3,(H,17,18).
What are the key properties of 2-bromo-5-(2,3,3-trimethylbutylcarbamoyl)benzenesulfonyl chloride?
2-bromo-5-(2,3,3-trimethylbutylcarbamoyl)benzenesulfonyl chloride has a molecular weight of 396.73 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(2,3,3-trimethylbutylcarbamoyl)benzenesulfonyl chloride is sourced from PubChem (CID 83145232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).