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

C13H18ClNO3S — CID 43372353

IUPAC4-(4-methylpentan-2-ylcarbamoyl)benzenesulfonyl chloride
SMILESCC(C)CC(C)NC(=O)c1ccc(S(=O)(=O)Cl)cc1
InChIInChI=1S/C13H18ClNO3S/c1-9(2)8-10(3)15-13(16)11-4-6-12(7-5-11)19(14,17)18/h4-7,9-10H,8H2,1-3H3,(H,15,16)
InChIKeyPSSOFIQDXUTGEV-UHFFFAOYSA-N
MW303.81 g/mol
LogP2.78
Rot. Bonds5

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

4-(4-methylpentan-2-ylcarbamoyl)benzenesulfonyl chloride (PubChem CID 43372353) has the molecular formula C13H18ClNO3S and a molecular weight of 303.81 g/mol. Its IUPAC name is 4-(4-methylpentan-2-ylcarbamoyl)benzenesulfonyl chloride.

Molecular Properties

Compound Name4-(4-methylpentan-2-ylcarbamoyl)benzenesulfonyl chloride
PubChem CID43372353
Molecular FormulaC13H18ClNO3S
Molecular Weight303.81 g/mol
Exact Mass303.07
IUPAC Name4-(4-methylpentan-2-ylcarbamoyl)benzenesulfonyl chloride
SMILESCC(C)CC(C)NC(=O)c1ccc(S(=O)(=O)Cl)cc1
InChIInChI=1S/C13H18ClNO3S/c1-9(2)8-10(3)15-13(16)11-4-6-12(7-5-11)19(14,17)18/h4-7,9-10H,8H2,1-3H3,(H,15,16)
InChIKeyPSSOFIQDXUTGEV-UHFFFAOYSA-N
XLogP2.78
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.81
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-methyl-N-[(2S)-4-methylpentan-2-yl]benzamide
CID 836976
3,4-dichloro-N-[(2S)-4-methylpentan-2-yl]benzamide
CID 59897100
5-(4-methylpentan-2-ylcarbamoyl)-1-propan-2-ylpyrrole-3-sulfonyl chloride
CID 114611211
4-(ethylsulfamoyl)-N-(5-methylhexan-2-yl)benzamide
CID 86917372
3-methyl-4-(5-methylhexan-2-ylcarbamoyl)benzenesulfonyl chloride
CID 63927112
N-(4-methylpentan-2-yl)-2-oxo-1H-pyridine-4-carboxamide
CID 103839182
(2R)-2-[[4-(ethylsulfamoyl)benzoyl]amino]-4-methylpentanoic acid
CID 119364417
3-(6-methylheptan-2-ylcarbamoyl)benzenesulfonyl chloride
CID 61470964
3,5-dihydroxy-N-(4-methylpentan-2-yl)benzamide
CID 91649720
N-[(2R)-1,1,1-trideuterio-4-methylpentan-2-yl]benzamide
CID 176730302
methyl (2S)-4-methyl-2-[(4-methylsulfonylbenzoyl)amino]pentanoate
CID 2532850
4-(dimethylsulfamoyl)-N-(1-hydroxypropan-2-yl)benzamide
CID 43418837

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylpentan-2-ylcarbamoyl)benzenesulfonyl chloride?
The IUPAC name of 4-(4-methylpentan-2-ylcarbamoyl)benzenesulfonyl chloride (CID 43372353) is 4-(4-methylpentan-2-ylcarbamoyl)benzenesulfonyl chloride.
What is the SMILES notation for 4-(4-methylpentan-2-ylcarbamoyl)benzenesulfonyl chloride?
The canonical SMILES for 4-(4-methylpentan-2-ylcarbamoyl)benzenesulfonyl chloride is CC(C)CC(C)NC(=O)c1ccc(S(=O)(=O)Cl)cc1.
What is the InChIKey of 4-(4-methylpentan-2-ylcarbamoyl)benzenesulfonyl chloride?
The InChIKey is PSSOFIQDXUTGEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO3S/c1-9(2)8-10(3)15-13(16)11-4-6-12(7-5-11)19(14,17)18/h4-7,9-10H,8H2,1-3H3,(H,15,16).
What are the key properties of 4-(4-methylpentan-2-ylcarbamoyl)benzenesulfonyl chloride?
4-(4-methylpentan-2-ylcarbamoyl)benzenesulfonyl chloride has a molecular weight of 303.81 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylpentan-2-ylcarbamoyl)benzenesulfonyl chloride is sourced from PubChem (CID 43372353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).