4-methyl-2-(2-methylpentan-3-ylcarbamoyl)benzenesulfonyl chloride

C14H20ClNO3S — CID 65453932

IUPAC4-methyl-2-(2-methylpentan-3-ylcarbamoyl)benzenesulfonyl chloride
SMILESCCC(NC(=O)c1cc(C)ccc1S(=O)(=O)Cl)C(C)C
InChIInChI=1S/C14H20ClNO3S/c1-5-12(9(2)3)16-14(17)11-8-10(4)6-7-13(11)20(15,18)19/h6-9,12H,5H2,1-4H3,(H,16,17)
InChIKeyYJUREYUVMBLKIZ-UHFFFAOYSA-N
MW317.84 g/mol
LogP3.09
Rot. Bonds5

About 4-methyl-2-(2-methylpentan-3-ylcarbamoyl)benzenesulfonyl chloride

4-methyl-2-(2-methylpentan-3-ylcarbamoyl)benzenesulfonyl chloride (PubChem CID 65453932) has the molecular formula C14H20ClNO3S and a molecular weight of 317.84 g/mol. Its IUPAC name is 4-methyl-2-(2-methylpentan-3-ylcarbamoyl)benzenesulfonyl chloride.

Molecular Properties

Compound Name4-methyl-2-(2-methylpentan-3-ylcarbamoyl)benzenesulfonyl chloride
PubChem CID65453932
Molecular FormulaC14H20ClNO3S
Molecular Weight317.84 g/mol
Exact Mass317.09
IUPAC Name4-methyl-2-(2-methylpentan-3-ylcarbamoyl)benzenesulfonyl chloride
SMILESCCC(NC(=O)c1cc(C)ccc1S(=O)(=O)Cl)C(C)C
InChIInChI=1S/C14H20ClNO3S/c1-5-12(9(2)3)16-14(17)11-8-10(4)6-7-13(11)20(15,18)19/h6-9,12H,5H2,1-4H3,(H,16,17)
InChIKeyYJUREYUVMBLKIZ-UHFFFAOYSA-N
XLogP3.09
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.84
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,5-difluoro-3-(2-methylpentan-3-ylcarbamoyl)benzenesulfonyl chloride
CID 65371574
2-(dicyclopropylmethylcarbamoyl)-4-methylbenzenesulfonyl chloride
CID 65454123
4-bromo-2-fluoro-5-(2-methylpentan-3-ylcarbamoyl)benzenesulfonyl chloride
CID 65371585
2-bromo-5-(2-methylpentan-3-ylcarbamoyl)furan-3-sulfonyl chloride
CID 65371395
N-(1-chloro-4-methylpentan-3-yl)-2,4-dimethylbenzamide
CID 114177660
N-(1-chloro-4-methylpentan-3-yl)-2-hydroxy-5-methylbenzamide
CID 114177673
2-chloro-N-(1-chloro-3-methylbutan-2-yl)-4-methylbenzamide
CID 106863924
2-bromo-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-5-methylbenzamide
CID 81110423
2-hydroxy-N-(2-methylpentan-3-yl)benzamide
CID 61465472
N-(1-amino-3-methylbutan-2-yl)-2-bromo-5-methylbenzamide
CID 81111788
2-[ethyl(1-methoxypropan-2-yl)carbamoyl]-4-methylbenzenesulfonyl chloride
CID 65454499
2-methyl-5-(3-methylpentan-2-ylcarbamoyl)benzenesulfonyl chloride
CID 65370050

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(2-methylpentan-3-ylcarbamoyl)benzenesulfonyl chloride?
The IUPAC name of 4-methyl-2-(2-methylpentan-3-ylcarbamoyl)benzenesulfonyl chloride (CID 65453932) is 4-methyl-2-(2-methylpentan-3-ylcarbamoyl)benzenesulfonyl chloride.
What is the SMILES notation for 4-methyl-2-(2-methylpentan-3-ylcarbamoyl)benzenesulfonyl chloride?
The canonical SMILES for 4-methyl-2-(2-methylpentan-3-ylcarbamoyl)benzenesulfonyl chloride is CCC(NC(=O)c1cc(C)ccc1S(=O)(=O)Cl)C(C)C.
What is the InChIKey of 4-methyl-2-(2-methylpentan-3-ylcarbamoyl)benzenesulfonyl chloride?
The InChIKey is YJUREYUVMBLKIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO3S/c1-5-12(9(2)3)16-14(17)11-8-10(4)6-7-13(11)20(15,18)19/h6-9,12H,5H2,1-4H3,(H,16,17).
What are the key properties of 4-methyl-2-(2-methylpentan-3-ylcarbamoyl)benzenesulfonyl chloride?
4-methyl-2-(2-methylpentan-3-ylcarbamoyl)benzenesulfonyl chloride has a molecular weight of 317.84 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(2-methylpentan-3-ylcarbamoyl)benzenesulfonyl chloride is sourced from PubChem (CID 65453932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).