N-[(4-chlorophenyl)methyl]-N-methyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide

C21H23ClN2O2S — CID 25163082

IUPACN-[(4-chlorophenyl)methyl]-N-methyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide
SMILESCN(Cc1ccc(Cl)cc1)C(=O)c1ccccc1SCC(=O)N1CCCC1
InChIInChI=1S/C21H23ClN2O2S/c1-23(14-16-8-10-17(22)11-9-16)21(26)18-6-2-3-7-19(18)27-15-20(25)24-12-4-5-13-24/h2-3,6-11H,4-5,12-15H2,1H3
InChIKeyKGMKZFXXWOMWJQ-UHFFFAOYSA-N
MW402.95 g/mol
LogP4.33
Rot. Bonds6

About N-[(4-chlorophenyl)methyl]-N-methyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide

N-[(4-chlorophenyl)methyl]-N-methyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide (PubChem CID 25163082) has the molecular formula C21H23ClN2O2S and a molecular weight of 402.95 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-N-methyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-N-methyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide
PubChem CID25163082
Molecular FormulaC21H23ClN2O2S
Molecular Weight402.95 g/mol
Exact Mass402.12
IUPAC NameN-[(4-chlorophenyl)methyl]-N-methyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide
SMILESCN(Cc1ccc(Cl)cc1)C(=O)c1ccccc1SCC(=O)N1CCCC1
InChIInChI=1S/C21H23ClN2O2S/c1-23(14-16-8-10-17(22)11-9-16)21(26)18-6-2-3-7-19(18)27-15-20(25)24-12-4-5-13-24/h2-3,6-11H,4-5,12-15H2,1H3
InChIKeyKGMKZFXXWOMWJQ-UHFFFAOYSA-N
XLogP4.33
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.95
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-N-methyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-N-methyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide (CID 25163082) is N-[(4-chlorophenyl)methyl]-N-methyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-N-methyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-N-methyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide is CN(Cc1ccc(Cl)cc1)C(=O)c1ccccc1SCC(=O)N1CCCC1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-N-methyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide?
The InChIKey is KGMKZFXXWOMWJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O2S/c1-23(14-16-8-10-17(22)11-9-16)21(26)18-6-2-3-7-19(18)27-15-20(25)24-12-4-5-13-24/h2-3,6-11H,4-5,12-15H2,1H3.
What are the key properties of N-[(4-chlorophenyl)methyl]-N-methyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide?
N-[(4-chlorophenyl)methyl]-N-methyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide has a molecular weight of 402.95 g/mol, XLogP of 4.33, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-N-methyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide is sourced from PubChem (CID 25163082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).