4-bromo-3-[methyl(2-methylbutyl)carbamoyl]benzenesulfonyl chloride

C13H17BrClNO3S — CID 65372268

IUPAC4-bromo-3-[methyl(2-methylbutyl)carbamoyl]benzenesulfonyl chloride
SMILESCCC(C)CN(C)C(=O)c1cc(S(=O)(=O)Cl)ccc1Br
InChIInChI=1S/C13H17BrClNO3S/c1-4-9(2)8-16(3)13(17)11-7-10(20(15,18)19)5-6-12(11)14/h5-7,9H,4,8H2,1-3H3
InChIKeySJHHTFBYFVVMIX-UHFFFAOYSA-N
MW382.71 g/mol
LogP3.49
Rot. Bonds5

About 4-bromo-3-[methyl(2-methylbutyl)carbamoyl]benzenesulfonyl chloride

4-bromo-3-[methyl(2-methylbutyl)carbamoyl]benzenesulfonyl chloride (PubChem CID 65372268) has the molecular formula C13H17BrClNO3S and a molecular weight of 382.71 g/mol. Its IUPAC name is 4-bromo-3-[methyl(2-methylbutyl)carbamoyl]benzenesulfonyl chloride.

Molecular Properties

Compound Name4-bromo-3-[methyl(2-methylbutyl)carbamoyl]benzenesulfonyl chloride
PubChem CID65372268
Molecular FormulaC13H17BrClNO3S
Molecular Weight382.71 g/mol
Exact Mass380.98
IUPAC Name4-bromo-3-[methyl(2-methylbutyl)carbamoyl]benzenesulfonyl chloride
SMILESCCC(C)CN(C)C(=O)c1cc(S(=O)(=O)Cl)ccc1Br
InChIInChI=1S/C13H17BrClNO3S/c1-4-9(2)8-16(3)13(17)11-7-10(20(15,18)19)5-6-12(11)14/h5-7,9H,4,8H2,1-3H3
InChIKeySJHHTFBYFVVMIX-UHFFFAOYSA-N
XLogP3.49
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.71
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-5-fluoro-N-methyl-N-(2-methylbutyl)benzamide
CID 43296128
2-bromo-N-methyl-N-(2-methylpropyl)-5-sulfamoylbenzamide
CID 47163482
4-bromo-3-[cyclopropyl(2-methylpropyl)carbamoyl]benzenesulfonyl chloride
CID 65370250
2,4-dibromo-N-methyl-N-(2-methylbutyl)benzamide
CID 103882827
4-bromo-3-[cyclopropylmethyl(ethyl)carbamoyl]benzenesulfonyl chloride
CID 65397831
4-bromo-2-chloro-N-methyl-N-(2-methylbutyl)-5-sulfamoylbenzamide
CID 65387965
4-bromo-2-fluoro-N-methyl-N-(2-methylbutyl)-5-sulfamoylbenzamide
CID 65388350
5-[methyl(2-methylbutyl)carbamoyl]-1-propylpyrrole-3-sulfonyl chloride
CID 114611196
3,4-dichloro-5-[methyl(2-methylpropyl)carbamoyl]benzenesulfonyl chloride
CID 65372826
N,5-dimethyl-N-(2-methylbutyl)-2-sulfamoylbenzamide
CID 65454692
4-methylpentan-2-yl 2-bromo-5-chlorosulfonylbenzoate
CID 65398683
2,5-dibromo-N-(2-bromopropyl)-N-methylbenzamide
CID 114375651

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[methyl(2-methylbutyl)carbamoyl]benzenesulfonyl chloride?
The IUPAC name of 4-bromo-3-[methyl(2-methylbutyl)carbamoyl]benzenesulfonyl chloride (CID 65372268) is 4-bromo-3-[methyl(2-methylbutyl)carbamoyl]benzenesulfonyl chloride.
What is the SMILES notation for 4-bromo-3-[methyl(2-methylbutyl)carbamoyl]benzenesulfonyl chloride?
The canonical SMILES for 4-bromo-3-[methyl(2-methylbutyl)carbamoyl]benzenesulfonyl chloride is CCC(C)CN(C)C(=O)c1cc(S(=O)(=O)Cl)ccc1Br.
What is the InChIKey of 4-bromo-3-[methyl(2-methylbutyl)carbamoyl]benzenesulfonyl chloride?
The InChIKey is SJHHTFBYFVVMIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrClNO3S/c1-4-9(2)8-16(3)13(17)11-7-10(20(15,18)19)5-6-12(11)14/h5-7,9H,4,8H2,1-3H3.
What are the key properties of 4-bromo-3-[methyl(2-methylbutyl)carbamoyl]benzenesulfonyl chloride?
4-bromo-3-[methyl(2-methylbutyl)carbamoyl]benzenesulfonyl chloride has a molecular weight of 382.71 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[methyl(2-methylbutyl)carbamoyl]benzenesulfonyl chloride is sourced from PubChem (CID 65372268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).