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

C14H20ClNO3S — CID 65371307

IUPAC2-methyl-5-[methyl(pentyl)carbamoyl]benzenesulfonyl chloride
SMILESCCCCCN(C)C(=O)c1ccc(C)c(S(=O)(=O)Cl)c1
InChIInChI=1S/C14H20ClNO3S/c1-4-5-6-9-16(3)14(17)12-8-7-11(2)13(10-12)20(15,18)19/h7-8,10H,4-6,9H2,1-3H3
InChIKeyJMABRISQOUYHHQ-UHFFFAOYSA-N
MW317.84 g/mol
LogP3.18
Rot. Bonds6

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

2-methyl-5-[methyl(pentyl)carbamoyl]benzenesulfonyl chloride (PubChem CID 65371307) has the molecular formula C14H20ClNO3S and a molecular weight of 317.84 g/mol. Its IUPAC name is 2-methyl-5-[methyl(pentyl)carbamoyl]benzenesulfonyl chloride.

Molecular Properties

Compound Name2-methyl-5-[methyl(pentyl)carbamoyl]benzenesulfonyl chloride
PubChem CID65371307
Molecular FormulaC14H20ClNO3S
Molecular Weight317.84 g/mol
Exact Mass317.09
IUPAC Name2-methyl-5-[methyl(pentyl)carbamoyl]benzenesulfonyl chloride
SMILESCCCCCN(C)C(=O)c1ccc(C)c(S(=O)(=O)Cl)c1
InChIInChI=1S/C14H20ClNO3S/c1-4-5-6-9-16(3)14(17)12-8-7-11(2)13(10-12)20(15,18)19/h7-8,10H,4-6,9H2,1-3H3
InChIKeyJMABRISQOUYHHQ-UHFFFAOYSA-N
XLogP3.18
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.84
LogP ≤ 53.18
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

5-[ethyl(methyl)carbamoyl]-2-methylbenzenesulfonyl chloride
CID 65372594
2,4-dimethyl-5-[methyl(pentyl)carbamoyl]benzenesulfonyl chloride
CID 65371687
5-[2-methoxyethyl(methyl)carbamoyl]-2-methylbenzenesulfonyl chloride
CID 65370990
2-bromo-5-[butyl(methyl)carbamoyl]benzenesulfonyl chloride
CID 65370836
5-[butyl(methyl)carbamoyl]-2-ethoxybenzenesulfonyl chloride
CID 65370070
4-fluoro-2-[methyl(pentyl)carbamoyl]benzenesulfonyl chloride
CID 60875056
4-amino-N,3-dimethyl-N-pentylbenzamide
CID 43294398
4-[butyl(methyl)carbamoyl]benzenesulfonyl chloride
CID 18071644
2-methyl-5-[methyl(pentyl)carbamoyl]furan-3-sulfonyl chloride
CID 65370536
2-bromo-5-[butyl(methyl)carbamoyl]-3-chlorobenzenesulfonyl chloride
CID 81295735
5-(heptan-2-ylcarbamoyl)-2-methylbenzenesulfonyl chloride
CID 65371017
3-(diethylsulfamoyl)-N,4-dimethyl-N-(3-phenylpropyl)benzamide
CID 55710404

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[methyl(pentyl)carbamoyl]benzenesulfonyl chloride?
The IUPAC name of 2-methyl-5-[methyl(pentyl)carbamoyl]benzenesulfonyl chloride (CID 65371307) is 2-methyl-5-[methyl(pentyl)carbamoyl]benzenesulfonyl chloride.
What is the SMILES notation for 2-methyl-5-[methyl(pentyl)carbamoyl]benzenesulfonyl chloride?
The canonical SMILES for 2-methyl-5-[methyl(pentyl)carbamoyl]benzenesulfonyl chloride is CCCCCN(C)C(=O)c1ccc(C)c(S(=O)(=O)Cl)c1.
What is the InChIKey of 2-methyl-5-[methyl(pentyl)carbamoyl]benzenesulfonyl chloride?
The InChIKey is JMABRISQOUYHHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO3S/c1-4-5-6-9-16(3)14(17)12-8-7-11(2)13(10-12)20(15,18)19/h7-8,10H,4-6,9H2,1-3H3.
What are the key properties of 2-methyl-5-[methyl(pentyl)carbamoyl]benzenesulfonyl chloride?
2-methyl-5-[methyl(pentyl)carbamoyl]benzenesulfonyl chloride has a molecular weight of 317.84 g/mol, XLogP of 3.18, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[methyl(pentyl)carbamoyl]benzenesulfonyl chloride is sourced from PubChem (CID 65371307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).