N-(2-chloroethyl)-N-cyclopentyl-4-methylsulfonylbenzamide

C15H20ClNO3S — CID 63391222

IUPACN-(2-chloroethyl)-N-cyclopentyl-4-methylsulfonylbenzamide
SMILESCS(=O)(=O)c1ccc(C(=O)N(CCCl)C2CCCC2)cc1
InChIInChI=1S/C15H20ClNO3S/c1-21(19,20)14-8-6-12(7-9-14)15(18)17(11-10-16)13-4-2-3-5-13/h6-9,13H,2-5,10-11H2,1H3
InChIKeyCMERBBYVDTYWAR-UHFFFAOYSA-N
MW329.85 g/mol
LogP2.71
Rot. Bonds5

About N-(2-chloroethyl)-N-cyclopentyl-4-methylsulfonylbenzamide

N-(2-chloroethyl)-N-cyclopentyl-4-methylsulfonylbenzamide (PubChem CID 63391222) has the molecular formula C15H20ClNO3S and a molecular weight of 329.85 g/mol. Its IUPAC name is N-(2-chloroethyl)-N-cyclopentyl-4-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-(2-chloroethyl)-N-cyclopentyl-4-methylsulfonylbenzamide
PubChem CID63391222
Molecular FormulaC15H20ClNO3S
Molecular Weight329.85 g/mol
Exact Mass329.09
IUPAC NameN-(2-chloroethyl)-N-cyclopentyl-4-methylsulfonylbenzamide
SMILESCS(=O)(=O)c1ccc(C(=O)N(CCCl)C2CCCC2)cc1
InChIInChI=1S/C15H20ClNO3S/c1-21(19,20)14-8-6-12(7-9-14)15(18)17(11-10-16)13-4-2-3-5-13/h6-9,13H,2-5,10-11H2,1H3
InChIKeyCMERBBYVDTYWAR-UHFFFAOYSA-N
XLogP2.71
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.85
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-chloroethyl)-N-cyclopropyl-4-methylsulfonylbenzamide
CID 63394709
N-(2-aminoethyl)-N-cyclobutyl-4-methylsulfonylbenzamide
CID 102874024
N-(3-bromopropyl)-N-cyclobutyl-4-methylsulfonylbenzamide
CID 102872269
N-cyclopentyl-N-[2-(4-fluorophenyl)ethyl]-4-methylsulfonylbenzamide
CID 78853832
4-bromo-N-(2-chloroethyl)-N-cyclopentylbenzamide
CID 63391545
N-(2-chloroethyl)-N-cyclopentyl-4-methylsulfonylaniline
CID 63388693
N-(2-chloroethyl)-N-cyclopentyl-3,4-dihydroxybenzamide
CID 107728944
N-(2-chloroethyl)-N-cyclopropylbenzamide
CID 63394612
N-(azetidin-3-yl)-N-ethyl-4-methylsulfonylbenzamide
CID 66184040
N-(2-chloroethyl)-N-cyclohexyl-3,4-dihydroxybenzamide
CID 107728945
N-(2-chloroethyl)-N-cyclohexyl-6-methylpyridine-3-carboxamide
CID 63391189
N-cyclopropyl-N-[(4-methylphenyl)methyl]-4-methylsulfonylbenzamide
CID 32589766

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-N-cyclopentyl-4-methylsulfonylbenzamide?
The IUPAC name of N-(2-chloroethyl)-N-cyclopentyl-4-methylsulfonylbenzamide (CID 63391222) is N-(2-chloroethyl)-N-cyclopentyl-4-methylsulfonylbenzamide.
What is the SMILES notation for N-(2-chloroethyl)-N-cyclopentyl-4-methylsulfonylbenzamide?
The canonical SMILES for N-(2-chloroethyl)-N-cyclopentyl-4-methylsulfonylbenzamide is CS(=O)(=O)c1ccc(C(=O)N(CCCl)C2CCCC2)cc1.
What is the InChIKey of N-(2-chloroethyl)-N-cyclopentyl-4-methylsulfonylbenzamide?
The InChIKey is CMERBBYVDTYWAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO3S/c1-21(19,20)14-8-6-12(7-9-14)15(18)17(11-10-16)13-4-2-3-5-13/h6-9,13H,2-5,10-11H2,1H3.
What are the key properties of N-(2-chloroethyl)-N-cyclopentyl-4-methylsulfonylbenzamide?
N-(2-chloroethyl)-N-cyclopentyl-4-methylsulfonylbenzamide has a molecular weight of 329.85 g/mol, XLogP of 2.71, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-N-cyclopentyl-4-methylsulfonylbenzamide is sourced from PubChem (CID 63391222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).