2,4-dimethyl-5-[methyl(pentyl)carbamoyl]benzenesulfonyl chloride

C15H22ClNO3S — CID 65371687

IUPAC2,4-dimethyl-5-[methyl(pentyl)carbamoyl]benzenesulfonyl chloride
SMILESCCCCCN(C)C(=O)c1cc(S(=O)(=O)Cl)c(C)cc1C
InChIInChI=1S/C15H22ClNO3S/c1-5-6-7-8-17(4)15(18)13-10-14(21(16,19)20)12(3)9-11(13)2/h9-10H,5-8H2,1-4H3
InChIKeyRNLGUBGHBNYGQW-UHFFFAOYSA-N
MW331.87 g/mol
LogP3.49
Rot. Bonds6

About 2,4-dimethyl-5-[methyl(pentyl)carbamoyl]benzenesulfonyl chloride

2,4-dimethyl-5-[methyl(pentyl)carbamoyl]benzenesulfonyl chloride (PubChem CID 65371687) has the molecular formula C15H22ClNO3S and a molecular weight of 331.87 g/mol. Its IUPAC name is 2,4-dimethyl-5-[methyl(pentyl)carbamoyl]benzenesulfonyl chloride.

Molecular Properties

Compound Name2,4-dimethyl-5-[methyl(pentyl)carbamoyl]benzenesulfonyl chloride
PubChem CID65371687
Molecular FormulaC15H22ClNO3S
Molecular Weight331.87 g/mol
Exact Mass331.10
IUPAC Name2,4-dimethyl-5-[methyl(pentyl)carbamoyl]benzenesulfonyl chloride
SMILESCCCCCN(C)C(=O)c1cc(S(=O)(=O)Cl)c(C)cc1C
InChIInChI=1S/C15H22ClNO3S/c1-5-6-7-8-17(4)15(18)13-10-14(21(16,19)20)12(3)9-11(13)2/h9-10H,5-8H2,1-4H3
InChIKeyRNLGUBGHBNYGQW-UHFFFAOYSA-N
XLogP3.49
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.87
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-5-[methyl(pentyl)carbamoyl]benzenesulfonyl chloride
CID 65371307
4-fluoro-2-[methyl(pentyl)carbamoyl]benzenesulfonyl chloride
CID 60875056
5-[butyl(methyl)carbamoyl]-2,4-difluorobenzenesulfonyl chloride
CID 65371988
2-methyl-5-[methyl(pentyl)carbamoyl]furan-3-sulfonyl chloride
CID 65370536
4-chloro-3-[methyl(pentyl)carbamoyl]benzenesulfonyl chloride
CID 65370538
5-(hexan-2-ylcarbamoyl)-2,4-dimethylbenzenesulfonyl chloride
CID 65396813
2-bromo-5-[butyl(methyl)carbamoyl]benzenesulfonyl chloride
CID 65370836
5-[cyclopropylmethyl(ethyl)carbamoyl]-2,4-dimethylbenzenesulfonyl chloride
CID 65397254
N-(2-methoxyethyl)-N,2,4-trimethyl-5-sulfamoylbenzamide
CID 47468920
5-bromo-N-butyl-N,2-dimethylbenzamide
CID 65306915
4-[butyl(methyl)carbamoyl]benzenesulfonyl chloride
CID 18071644
5-[butyl(methyl)carbamoyl]-2-ethoxybenzenesulfonyl chloride
CID 65370070

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-5-[methyl(pentyl)carbamoyl]benzenesulfonyl chloride?
The IUPAC name of 2,4-dimethyl-5-[methyl(pentyl)carbamoyl]benzenesulfonyl chloride (CID 65371687) is 2,4-dimethyl-5-[methyl(pentyl)carbamoyl]benzenesulfonyl chloride.
What is the SMILES notation for 2,4-dimethyl-5-[methyl(pentyl)carbamoyl]benzenesulfonyl chloride?
The canonical SMILES for 2,4-dimethyl-5-[methyl(pentyl)carbamoyl]benzenesulfonyl chloride is CCCCCN(C)C(=O)c1cc(S(=O)(=O)Cl)c(C)cc1C.
What is the InChIKey of 2,4-dimethyl-5-[methyl(pentyl)carbamoyl]benzenesulfonyl chloride?
The InChIKey is RNLGUBGHBNYGQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO3S/c1-5-6-7-8-17(4)15(18)13-10-14(21(16,19)20)12(3)9-11(13)2/h9-10H,5-8H2,1-4H3.
What are the key properties of 2,4-dimethyl-5-[methyl(pentyl)carbamoyl]benzenesulfonyl chloride?
2,4-dimethyl-5-[methyl(pentyl)carbamoyl]benzenesulfonyl chloride has a molecular weight of 331.87 g/mol, XLogP of 3.49, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-5-[methyl(pentyl)carbamoyl]benzenesulfonyl chloride is sourced from PubChem (CID 65371687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).