5-bromo-3-(2,3-dimethylbutylcarbamoyl)-2-methylbenzenesulfonyl chloride

C14H19BrClNO3S — CID 65396511

IUPAC5-bromo-3-(2,3-dimethylbutylcarbamoyl)-2-methylbenzenesulfonyl chloride
SMILESCc1c(C(=O)NCC(C)C(C)C)cc(Br)cc1S(=O)(=O)Cl
InChIInChI=1S/C14H19BrClNO3S/c1-8(2)9(3)7-17-14(18)12-5-11(15)6-13(10(12)4)21(16,19)20/h5-6,8-9H,7H2,1-4H3,(H,17,18)
InChIKeyYFGHFXOMYFBLHD-UHFFFAOYSA-N
MW396.73 g/mol
LogP3.71
Rot. Bonds5

About 5-bromo-3-(2,3-dimethylbutylcarbamoyl)-2-methylbenzenesulfonyl chloride

5-bromo-3-(2,3-dimethylbutylcarbamoyl)-2-methylbenzenesulfonyl chloride (PubChem CID 65396511) has the molecular formula C14H19BrClNO3S and a molecular weight of 396.73 g/mol. Its IUPAC name is 5-bromo-3-(2,3-dimethylbutylcarbamoyl)-2-methylbenzenesulfonyl chloride.

Molecular Properties

Compound Name5-bromo-3-(2,3-dimethylbutylcarbamoyl)-2-methylbenzenesulfonyl chloride
PubChem CID65396511
Molecular FormulaC14H19BrClNO3S
Molecular Weight396.73 g/mol
Exact Mass395.00
IUPAC Name5-bromo-3-(2,3-dimethylbutylcarbamoyl)-2-methylbenzenesulfonyl chloride
SMILESCc1c(C(=O)NCC(C)C(C)C)cc(Br)cc1S(=O)(=O)Cl
InChIInChI=1S/C14H19BrClNO3S/c1-8(2)9(3)7-17-14(18)12-5-11(15)6-13(10(12)4)21(16,19)20/h5-6,8-9H,7H2,1-4H3,(H,17,18)
InChIKeyYFGHFXOMYFBLHD-UHFFFAOYSA-N
XLogP3.71
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.73
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-2-methyl-3-(propan-2-ylcarbamoyl)benzenesulfonyl chloride
CID 65368840
5-bromo-2-methyl-3-(2-propan-2-yloxyethylcarbamoyl)benzenesulfonyl chloride
CID 104766569
5-bromo-3-(2-methoxyethylcarbamoyl)-2-methylbenzenesulfonyl chloride
CID 65368654
5-bromo-2-methyl-N-(2-methylpropyl)-3-sulfamoylbenzamide
CID 65375575
5-chloro-N-(2,3-dimethylbutyl)-2-methyl-3-sulfamoylbenzamide
CID 82879168
2,5-dichloro-3-(2,3-dimethylbutylcarbamoyl)benzenesulfonyl chloride
CID 65396321
5-bromo-N-(2,3-dimethylbutyl)-2-fluorobenzamide
CID 64597105
3-amino-5-bromo-2-methyl-N-(3-methyl-2-propan-2-ylbutyl)benzamide
CID 107873229
3-bromo-5-chloro-N-(2,3-dimethylbutyl)benzamide
CID 107952489
5-bromo-2-methyl-N-propyl-3-sulfamoylbenzamide
CID 65375922
propyl 5-bromo-3-chlorosulfonyl-2-methylbenzoate
CID 65396915
4-chloro-3-(2,3-dimethylbutylcarbamoyl)-5-fluorobenzenesulfonyl chloride
CID 81454208

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(2,3-dimethylbutylcarbamoyl)-2-methylbenzenesulfonyl chloride?
The IUPAC name of 5-bromo-3-(2,3-dimethylbutylcarbamoyl)-2-methylbenzenesulfonyl chloride (CID 65396511) is 5-bromo-3-(2,3-dimethylbutylcarbamoyl)-2-methylbenzenesulfonyl chloride.
What is the SMILES notation for 5-bromo-3-(2,3-dimethylbutylcarbamoyl)-2-methylbenzenesulfonyl chloride?
The canonical SMILES for 5-bromo-3-(2,3-dimethylbutylcarbamoyl)-2-methylbenzenesulfonyl chloride is Cc1c(C(=O)NCC(C)C(C)C)cc(Br)cc1S(=O)(=O)Cl.
What is the InChIKey of 5-bromo-3-(2,3-dimethylbutylcarbamoyl)-2-methylbenzenesulfonyl chloride?
The InChIKey is YFGHFXOMYFBLHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrClNO3S/c1-8(2)9(3)7-17-14(18)12-5-11(15)6-13(10(12)4)21(16,19)20/h5-6,8-9H,7H2,1-4H3,(H,17,18).
What are the key properties of 5-bromo-3-(2,3-dimethylbutylcarbamoyl)-2-methylbenzenesulfonyl chloride?
5-bromo-3-(2,3-dimethylbutylcarbamoyl)-2-methylbenzenesulfonyl chloride has a molecular weight of 396.73 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(2,3-dimethylbutylcarbamoyl)-2-methylbenzenesulfonyl chloride is sourced from PubChem (CID 65396511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).