3-methyl-4-(5-methylhexan-2-ylcarbamoyl)benzenesulfonyl chloride

C15H22ClNO3S — CID 63927112

IUPAC3-methyl-4-(5-methylhexan-2-ylcarbamoyl)benzenesulfonyl chloride
SMILESCc1cc(S(=O)(=O)Cl)ccc1C(=O)NC(C)CCC(C)C
InChIInChI=1S/C15H22ClNO3S/c1-10(2)5-6-12(4)17-15(18)14-8-7-13(9-11(14)3)21(16,19)20/h7-10,12H,5-6H2,1-4H3,(H,17,18)
InChIKeyBYWDKUOGOOPQRZ-UHFFFAOYSA-N
MW331.87 g/mol
LogP3.48
Rot. Bonds6

About 3-methyl-4-(5-methylhexan-2-ylcarbamoyl)benzenesulfonyl chloride

3-methyl-4-(5-methylhexan-2-ylcarbamoyl)benzenesulfonyl chloride (PubChem CID 63927112) has the molecular formula C15H22ClNO3S and a molecular weight of 331.87 g/mol. Its IUPAC name is 3-methyl-4-(5-methylhexan-2-ylcarbamoyl)benzenesulfonyl chloride.

Molecular Properties

Compound Name3-methyl-4-(5-methylhexan-2-ylcarbamoyl)benzenesulfonyl chloride
PubChem CID63927112
Molecular FormulaC15H22ClNO3S
Molecular Weight331.87 g/mol
Exact Mass331.10
IUPAC Name3-methyl-4-(5-methylhexan-2-ylcarbamoyl)benzenesulfonyl chloride
SMILESCc1cc(S(=O)(=O)Cl)ccc1C(=O)NC(C)CCC(C)C
InChIInChI=1S/C15H22ClNO3S/c1-10(2)5-6-12(4)17-15(18)14-8-7-13(9-11(14)3)21(16,19)20/h7-10,12H,5-6H2,1-4H3,(H,17,18)
InChIKeyBYWDKUOGOOPQRZ-UHFFFAOYSA-N
XLogP3.48
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.87
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-N-[(2R)-5-methylhexan-2-yl]-5-(methylsulfamoyl)benzamide
CID 30804825
3-fluoro-4-(4-methoxybutan-2-ylcarbamoyl)benzenesulfonyl chloride
CID 64603638
3,4-dimethyl-5-(pentan-2-ylcarbamoyl)benzenesulfonyl chloride
CID 65368768
5-(5-methylhexan-2-ylcarbamoyl)-1H-pyrrole-3-sulfonyl chloride
CID 65367479
methyl 4-chlorosulfonyl-2-methylbenzoate
CID 54594899
2-bromo-N-(5-methylhexan-2-yl)-5-sulfamoylbenzamide
CID 42940827
5-amino-2,4-dimethyl-N-(5-methylhexan-2-yl)benzamide
CID 102705072
4-(4-methylpentan-2-ylcarbamoyl)benzenesulfonyl chloride
CID 43372353
4-(ethylsulfamoyl)-N-(5-methylhexan-2-yl)benzamide
CID 86917372
3-(6-methylheptan-2-ylcarbamoyl)benzenesulfonyl chloride
CID 61470964
3-fluoro-4-(pent-4-en-2-ylcarbamoyl)benzenesulfonyl chloride
CID 113467227
4-chloro-3-(3-methylbutylcarbamoyl)benzenesulfonyl chloride
CID 65368010

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(5-methylhexan-2-ylcarbamoyl)benzenesulfonyl chloride?
The IUPAC name of 3-methyl-4-(5-methylhexan-2-ylcarbamoyl)benzenesulfonyl chloride (CID 63927112) is 3-methyl-4-(5-methylhexan-2-ylcarbamoyl)benzenesulfonyl chloride.
What is the SMILES notation for 3-methyl-4-(5-methylhexan-2-ylcarbamoyl)benzenesulfonyl chloride?
The canonical SMILES for 3-methyl-4-(5-methylhexan-2-ylcarbamoyl)benzenesulfonyl chloride is Cc1cc(S(=O)(=O)Cl)ccc1C(=O)NC(C)CCC(C)C.
What is the InChIKey of 3-methyl-4-(5-methylhexan-2-ylcarbamoyl)benzenesulfonyl chloride?
The InChIKey is BYWDKUOGOOPQRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO3S/c1-10(2)5-6-12(4)17-15(18)14-8-7-13(9-11(14)3)21(16,19)20/h7-10,12H,5-6H2,1-4H3,(H,17,18).
What are the key properties of 3-methyl-4-(5-methylhexan-2-ylcarbamoyl)benzenesulfonyl chloride?
3-methyl-4-(5-methylhexan-2-ylcarbamoyl)benzenesulfonyl chloride has a molecular weight of 331.87 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(5-methylhexan-2-ylcarbamoyl)benzenesulfonyl chloride is sourced from PubChem (CID 63927112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).