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

C13H16ClNO3S — CID 63394709

IUPACN-(2-chloroethyl)-N-cyclopropyl-4-methylsulfonylbenzamide
SMILESCS(=O)(=O)c1ccc(C(=O)N(CCCl)C2CC2)cc1
InChIInChI=1S/C13H16ClNO3S/c1-19(17,18)12-6-2-10(3-7-12)13(16)15(9-8-14)11-4-5-11/h2-3,6-7,11H,4-5,8-9H2,1H3
InChIKeyIPADYIIXMIXJNP-UHFFFAOYSA-N
MW301.80 g/mol
LogP1.93
Rot. Bonds5

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

N-(2-chloroethyl)-N-cyclopropyl-4-methylsulfonylbenzamide (PubChem CID 63394709) has the molecular formula C13H16ClNO3S and a molecular weight of 301.80 g/mol. Its IUPAC name is N-(2-chloroethyl)-N-cyclopropyl-4-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-(2-chloroethyl)-N-cyclopropyl-4-methylsulfonylbenzamide
PubChem CID63394709
Molecular FormulaC13H16ClNO3S
Molecular Weight301.80 g/mol
Exact Mass301.05
IUPAC NameN-(2-chloroethyl)-N-cyclopropyl-4-methylsulfonylbenzamide
SMILESCS(=O)(=O)c1ccc(C(=O)N(CCCl)C2CC2)cc1
InChIInChI=1S/C13H16ClNO3S/c1-19(17,18)12-6-2-10(3-7-12)13(16)15(9-8-14)11-4-5-11/h2-3,6-7,11H,4-5,8-9H2,1H3
InChIKeyIPADYIIXMIXJNP-UHFFFAOYSA-N
XLogP1.93
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.80
LogP ≤ 51.93
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-cyclopentyl-4-methylsulfonylbenzamide
CID 63391222
N-(2-aminoethyl)-N-cyclobutyl-4-methylsulfonylbenzamide
CID 102874024
N-(3-bromopropyl)-N-cyclobutyl-4-methylsulfonylbenzamide
CID 102872269
N-(2-chloroethyl)-N-cyclopropylbenzamide
CID 63394612
N-cyclopentyl-N-[2-(4-fluorophenyl)ethyl]-4-methylsulfonylbenzamide
CID 78853832
N-cyclopropyl-N-[(4-methylphenyl)methyl]-4-methylsulfonylbenzamide
CID 32589766
N-(2-chloroethyl)-N-cyclopropyl-4-propan-2-yloxybenzamide
CID 63394289
4-bromo-N-(2-chloroethyl)-N-cyclopentylbenzamide
CID 63391545
N-(azetidin-3-yl)-N-ethyl-4-methylsulfonylbenzamide
CID 66184040
4-[[cyclopropyl-(4-methylsulfonylbenzoyl)amino]methyl]-N-methylbenzamide
CID 33351444
N-methyl-N-(4-methylcyclohexyl)-4-methylsulfonylbenzamide
CID 25482097
N-(2-chloroethyl)-N-cyclopentyl-4-methylsulfonylaniline
CID 63388693

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-N-cyclopropyl-4-methylsulfonylbenzamide?
The IUPAC name of N-(2-chloroethyl)-N-cyclopropyl-4-methylsulfonylbenzamide (CID 63394709) is N-(2-chloroethyl)-N-cyclopropyl-4-methylsulfonylbenzamide.
What is the SMILES notation for N-(2-chloroethyl)-N-cyclopropyl-4-methylsulfonylbenzamide?
The canonical SMILES for N-(2-chloroethyl)-N-cyclopropyl-4-methylsulfonylbenzamide is CS(=O)(=O)c1ccc(C(=O)N(CCCl)C2CC2)cc1.
What is the InChIKey of N-(2-chloroethyl)-N-cyclopropyl-4-methylsulfonylbenzamide?
The InChIKey is IPADYIIXMIXJNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3S/c1-19(17,18)12-6-2-10(3-7-12)13(16)15(9-8-14)11-4-5-11/h2-3,6-7,11H,4-5,8-9H2,1H3.
What are the key properties of N-(2-chloroethyl)-N-cyclopropyl-4-methylsulfonylbenzamide?
N-(2-chloroethyl)-N-cyclopropyl-4-methylsulfonylbenzamide has a molecular weight of 301.80 g/mol, XLogP of 1.93, 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-cyclopropyl-4-methylsulfonylbenzamide is sourced from PubChem (CID 63394709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).