3-bromo-2-methyl-5-(3-methylbutylcarbamoyl)benzenesulfonyl chloride

C13H17BrClNO3S — CID 81487869

IUPAC3-bromo-2-methyl-5-(3-methylbutylcarbamoyl)benzenesulfonyl chloride
SMILESCc1c(Br)cc(C(=O)NCCC(C)C)cc1S(=O)(=O)Cl
InChIInChI=1S/C13H17BrClNO3S/c1-8(2)4-5-16-13(17)10-6-11(14)9(3)12(7-10)20(15,18)19/h6-8H,4-5H2,1-3H3,(H,16,17)
InChIKeyZCFCRNPIYZWJAF-UHFFFAOYSA-N
MW382.71 g/mol
LogP3.46
Rot. Bonds5

About 3-bromo-2-methyl-5-(3-methylbutylcarbamoyl)benzenesulfonyl chloride

3-bromo-2-methyl-5-(3-methylbutylcarbamoyl)benzenesulfonyl chloride (PubChem CID 81487869) has the molecular formula C13H17BrClNO3S and a molecular weight of 382.71 g/mol. Its IUPAC name is 3-bromo-2-methyl-5-(3-methylbutylcarbamoyl)benzenesulfonyl chloride.

Molecular Properties

Compound Name3-bromo-2-methyl-5-(3-methylbutylcarbamoyl)benzenesulfonyl chloride
PubChem CID81487869
Molecular FormulaC13H17BrClNO3S
Molecular Weight382.71 g/mol
Exact Mass380.98
IUPAC Name3-bromo-2-methyl-5-(3-methylbutylcarbamoyl)benzenesulfonyl chloride
SMILESCc1c(Br)cc(C(=O)NCCC(C)C)cc1S(=O)(=O)Cl
InChIInChI=1S/C13H17BrClNO3S/c1-8(2)4-5-16-13(17)10-6-11(14)9(3)12(7-10)20(15,18)19/h6-8H,4-5H2,1-3H3,(H,16,17)
InChIKeyZCFCRNPIYZWJAF-UHFFFAOYSA-N
XLogP3.46
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.71
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-2-methyl-5-(4-methylpentylcarbamoyl)benzenesulfonyl chloride
CID 65396843
4-bromo-N-(3-methylbutyl)-3-sulfamoylbenzamide
CID 38768051
3-bromo-5-(1-cyclopropylethylcarbamoyl)-2-methylbenzenesulfonyl chloride
CID 81488328
2-methoxy-5-(3-methylbutylcarbamoyl)benzenesulfonyl chloride
CID 65367764
3-bromo-2-methoxy-5-(2-methylpropylcarbamoyl)benzenesulfonyl chloride
CID 65367557
2,3-dimethyl-5-(2-methylsulfonylethylcarbamoyl)benzenesulfonyl chloride
CID 65370576
3-bromo-4-methyl-N-pentyl-5-sulfamoylbenzamide
CID 81488626
3-(3-methylbutylcarbamoyl)benzenesulfonyl chloride
CID 18072891
3-bromo-N-hexyl-4-methyl-5-sulfamoylbenzamide
CID 81479870
2-bromo-3-methyl-5-(2-propan-2-yloxyethylcarbamoyl)benzenesulfonyl chloride
CID 104766575
2-methyl-5-(2-methylpropylcarbamoyl)benzenesulfonyl chloride
CID 65367998
3-bromo-5-(3,4-dimethylpyrrolidine-1-carbonyl)-2-methylbenzenesulfonyl chloride
CID 81479645

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-methyl-5-(3-methylbutylcarbamoyl)benzenesulfonyl chloride?
The IUPAC name of 3-bromo-2-methyl-5-(3-methylbutylcarbamoyl)benzenesulfonyl chloride (CID 81487869) is 3-bromo-2-methyl-5-(3-methylbutylcarbamoyl)benzenesulfonyl chloride.
What is the SMILES notation for 3-bromo-2-methyl-5-(3-methylbutylcarbamoyl)benzenesulfonyl chloride?
The canonical SMILES for 3-bromo-2-methyl-5-(3-methylbutylcarbamoyl)benzenesulfonyl chloride is Cc1c(Br)cc(C(=O)NCCC(C)C)cc1S(=O)(=O)Cl.
What is the InChIKey of 3-bromo-2-methyl-5-(3-methylbutylcarbamoyl)benzenesulfonyl chloride?
The InChIKey is ZCFCRNPIYZWJAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrClNO3S/c1-8(2)4-5-16-13(17)10-6-11(14)9(3)12(7-10)20(15,18)19/h6-8H,4-5H2,1-3H3,(H,16,17).
What are the key properties of 3-bromo-2-methyl-5-(3-methylbutylcarbamoyl)benzenesulfonyl chloride?
3-bromo-2-methyl-5-(3-methylbutylcarbamoyl)benzenesulfonyl chloride has a molecular weight of 382.71 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-methyl-5-(3-methylbutylcarbamoyl)benzenesulfonyl chloride is sourced from PubChem (CID 81487869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).