5-(heptan-2-ylcarbamoyl)-2-methylbenzenesulfonyl chloride

C15H22ClNO3S — CID 65371017

IUPAC5-(heptan-2-ylcarbamoyl)-2-methylbenzenesulfonyl chloride
SMILESCCCCCC(C)NC(=O)c1ccc(C)c(S(=O)(=O)Cl)c1
InChIInChI=1S/C15H22ClNO3S/c1-4-5-6-7-12(3)17-15(18)13-9-8-11(2)14(10-13)21(16,19)20/h8-10,12H,4-7H2,1-3H3,(H,17,18)
InChIKeyBLQDUCAVXQCJDT-UHFFFAOYSA-N
MW331.87 g/mol
LogP3.62
Rot. Bonds7

About 5-(heptan-2-ylcarbamoyl)-2-methylbenzenesulfonyl chloride

5-(heptan-2-ylcarbamoyl)-2-methylbenzenesulfonyl chloride (PubChem CID 65371017) has the molecular formula C15H22ClNO3S and a molecular weight of 331.87 g/mol. Its IUPAC name is 5-(heptan-2-ylcarbamoyl)-2-methylbenzenesulfonyl chloride.

Molecular Properties

Compound Name5-(heptan-2-ylcarbamoyl)-2-methylbenzenesulfonyl chloride
PubChem CID65371017
Molecular FormulaC15H22ClNO3S
Molecular Weight331.87 g/mol
Exact Mass331.10
IUPAC Name5-(heptan-2-ylcarbamoyl)-2-methylbenzenesulfonyl chloride
SMILESCCCCCC(C)NC(=O)c1ccc(C)c(S(=O)(=O)Cl)c1
InChIInChI=1S/C15H22ClNO3S/c1-4-5-6-7-12(3)17-15(18)13-9-8-11(2)14(10-13)21(16,19)20/h8-10,12H,4-7H2,1-3H3,(H,17,18)
InChIKeyBLQDUCAVXQCJDT-UHFFFAOYSA-N
XLogP3.62
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.87
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-(4-methoxybutan-2-ylcarbamoyl)-2-methylbenzenesulfonyl chloride
CID 65396135
5-(hexan-2-ylcarbamoyl)-2,4-dimethylbenzenesulfonyl chloride
CID 65396813
2-methyl-5-(3-methylpentan-2-ylcarbamoyl)benzenesulfonyl chloride
CID 65370050
2-methoxy-5-(pentan-2-ylcarbamoyl)benzenesulfonyl chloride
CID 65368816
2-methyl-5-(2-methylpropylcarbamoyl)benzenesulfonyl chloride
CID 65367998
N-butan-2-yl-4-methyl-3-sulfamoylbenzamide
CID 60681995
2-chloro-N-heptan-2-ylpyridine-4-carboxamide
CID 60716706
2-ethyl-5-(4-methoxybutan-2-ylcarbamoyl)benzenesulfonyl chloride
CID 65397858
N-heptan-2-yl-3-methyl-4-nitrobenzamide
CID 3452244
N-octan-2-yl-4-(propylamino)benzamide
CID 63500795
2-methyl-5-[methyl(pentyl)carbamoyl]benzenesulfonyl chloride
CID 65371307
3-methyl-4-nitro-N-octan-2-ylbenzamide
CID 43020760

Frequently Asked Questions

What is the IUPAC name of 5-(heptan-2-ylcarbamoyl)-2-methylbenzenesulfonyl chloride?
The IUPAC name of 5-(heptan-2-ylcarbamoyl)-2-methylbenzenesulfonyl chloride (CID 65371017) is 5-(heptan-2-ylcarbamoyl)-2-methylbenzenesulfonyl chloride.
What is the SMILES notation for 5-(heptan-2-ylcarbamoyl)-2-methylbenzenesulfonyl chloride?
The canonical SMILES for 5-(heptan-2-ylcarbamoyl)-2-methylbenzenesulfonyl chloride is CCCCCC(C)NC(=O)c1ccc(C)c(S(=O)(=O)Cl)c1.
What is the InChIKey of 5-(heptan-2-ylcarbamoyl)-2-methylbenzenesulfonyl chloride?
The InChIKey is BLQDUCAVXQCJDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO3S/c1-4-5-6-7-12(3)17-15(18)13-9-8-11(2)14(10-13)21(16,19)20/h8-10,12H,4-7H2,1-3H3,(H,17,18).
What are the key properties of 5-(heptan-2-ylcarbamoyl)-2-methylbenzenesulfonyl chloride?
5-(heptan-2-ylcarbamoyl)-2-methylbenzenesulfonyl chloride has a molecular weight of 331.87 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(heptan-2-ylcarbamoyl)-2-methylbenzenesulfonyl chloride is sourced from PubChem (CID 65371017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).