1-methylsulfonyl-N-(2-phenylethyl)-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide

C21H27N3O3S — CID 52906751

IUPAC1-methylsulfonyl-N-(2-phenylethyl)-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
SMILESCS(=O)(=O)N1CCC(C(=O)N(CCc2ccccc2)Cc2ccccn2)CC1
InChIInChI=1S/C21H27N3O3S/c1-28(26,27)24-15-11-19(12-16-24)21(25)23(17-20-9-5-6-13-22-20)14-10-18-7-3-2-4-8-18/h2-9,13,19H,10-12,14-17H2,1H3
InChIKeySZXYBUIMZPDBCR-UHFFFAOYSA-N
MW401.53 g/mol
LogP2.32
Rot. Bonds7

About 1-methylsulfonyl-N-(2-phenylethyl)-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide

1-methylsulfonyl-N-(2-phenylethyl)-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide (PubChem CID 52906751) has the molecular formula C21H27N3O3S and a molecular weight of 401.53 g/mol. Its IUPAC name is 1-methylsulfonyl-N-(2-phenylethyl)-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-methylsulfonyl-N-(2-phenylethyl)-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
PubChem CID52906751
Molecular FormulaC21H27N3O3S
Molecular Weight401.53 g/mol
Exact Mass401.18
IUPAC Name1-methylsulfonyl-N-(2-phenylethyl)-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
SMILESCS(=O)(=O)N1CCC(C(=O)N(CCc2ccccc2)Cc2ccccn2)CC1
InChIInChI=1S/C21H27N3O3S/c1-28(26,27)24-15-11-19(12-16-24)21(25)23(17-20-9-5-6-13-22-20)14-10-18-7-3-2-4-8-18/h2-9,13,19H,10-12,14-17H2,1H3
InChIKeySZXYBUIMZPDBCR-UHFFFAOYSA-N
XLogP2.32
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-methylsulfonyl-N-(2-phenylethyl)-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-N-(2-phenylethyl)-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide?
The IUPAC name of 1-methylsulfonyl-N-(2-phenylethyl)-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide (CID 52906751) is 1-methylsulfonyl-N-(2-phenylethyl)-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-methylsulfonyl-N-(2-phenylethyl)-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide?
The canonical SMILES for 1-methylsulfonyl-N-(2-phenylethyl)-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide is CS(=O)(=O)N1CCC(C(=O)N(CCc2ccccc2)Cc2ccccn2)CC1.
What is the InChIKey of 1-methylsulfonyl-N-(2-phenylethyl)-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide?
The InChIKey is SZXYBUIMZPDBCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3S/c1-28(26,27)24-15-11-19(12-16-24)21(25)23(17-20-9-5-6-13-22-20)14-10-18-7-3-2-4-8-18/h2-9,13,19H,10-12,14-17H2,1H3.
What are the key properties of 1-methylsulfonyl-N-(2-phenylethyl)-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide?
1-methylsulfonyl-N-(2-phenylethyl)-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide has a molecular weight of 401.53 g/mol, XLogP of 2.32, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-N-(2-phenylethyl)-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide is sourced from PubChem (CID 52906751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).