(2S)-N-(3,4-dimethoxyphenyl)sulfonyl-N-(1,7-diphenylheptan-4-yl)piperidine-2-carboxamide

C33H42N2O5S — CID 70186026

IUPAC(2S)-N-(3,4-dimethoxyphenyl)sulfonyl-N-(1,7-diphenylheptan-4-yl)piperidine-2-carboxamide
SMILESCOc1ccc(S(=O)(=O)N(C(=O)[C@@H]2CCCCN2)C(CCCc2ccccc2)CCCc2ccccc2)cc1OC
InChIInChI=1S/C33H42N2O5S/c1-39-31-23-22-29(25-32(31)40-2)41(37,38)35(33(36)30-21-9-10-24-34-30)28(19-11-17-26-13-5-3-6-14-26)20-12-18-27-15-7-4-8-16-27/h3-8,13-16,22-23,25,28,30,34H,9-12,17-21,24H2,1-2H3/t30-/m0/s1
InChIKeyMHEGRDUZSXUZPB-PMERELPUSA-N
MW578.78 g/mol
LogP5.78
Rot. Bonds14

About (2S)-N-(3,4-dimethoxyphenyl)sulfonyl-N-(1,7-diphenylheptan-4-yl)piperidine-2-carboxamide

(2S)-N-(3,4-dimethoxyphenyl)sulfonyl-N-(1,7-diphenylheptan-4-yl)piperidine-2-carboxamide (PubChem CID 70186026) has the molecular formula C33H42N2O5S and a molecular weight of 578.78 g/mol. Its IUPAC name is (2S)-N-(3,4-dimethoxyphenyl)sulfonyl-N-(1,7-diphenylheptan-4-yl)piperidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(3,4-dimethoxyphenyl)sulfonyl-N-(1,7-diphenylheptan-4-yl)piperidine-2-carboxamide
PubChem CID70186026
Molecular FormulaC33H42N2O5S
Molecular Weight578.78 g/mol
Exact Mass578.28
IUPAC Name(2S)-N-(3,4-dimethoxyphenyl)sulfonyl-N-(1,7-diphenylheptan-4-yl)piperidine-2-carboxamide
SMILESCOc1ccc(S(=O)(=O)N(C(=O)[C@@H]2CCCCN2)C(CCCc2ccccc2)CCCc2ccccc2)cc1OC
InChIInChI=1S/C33H42N2O5S/c1-39-31-23-22-29(25-32(31)40-2)41(37,38)35(33(36)30-21-9-10-24-34-30)28(19-11-17-26-13-5-3-6-14-26)20-12-18-27-15-7-4-8-16-27/h3-8,13-16,22-23,25,28,30,34H,9-12,17-21,24H2,1-2H3/t30-/m0/s1
InChIKeyMHEGRDUZSXUZPB-PMERELPUSA-N
XLogP5.78
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.78
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-N-(3,4-dimethoxyphenyl)sulfonyl-N-(1,7-diphenylheptan-4-yl)piperidine-2-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 (2S)-N-(3,4-dimethoxyphenyl)sulfonyl-N-(1,7-diphenylheptan-4-yl)piperidine-2-carboxamide?
The IUPAC name of (2S)-N-(3,4-dimethoxyphenyl)sulfonyl-N-(1,7-diphenylheptan-4-yl)piperidine-2-carboxamide (CID 70186026) is (2S)-N-(3,4-dimethoxyphenyl)sulfonyl-N-(1,7-diphenylheptan-4-yl)piperidine-2-carboxamide.
What is the SMILES notation for (2S)-N-(3,4-dimethoxyphenyl)sulfonyl-N-(1,7-diphenylheptan-4-yl)piperidine-2-carboxamide?
The canonical SMILES for (2S)-N-(3,4-dimethoxyphenyl)sulfonyl-N-(1,7-diphenylheptan-4-yl)piperidine-2-carboxamide is COc1ccc(S(=O)(=O)N(C(=O)[C@@H]2CCCCN2)C(CCCc2ccccc2)CCCc2ccccc2)cc1OC.
What is the InChIKey of (2S)-N-(3,4-dimethoxyphenyl)sulfonyl-N-(1,7-diphenylheptan-4-yl)piperidine-2-carboxamide?
The InChIKey is MHEGRDUZSXUZPB-PMERELPUSA-N. The full InChI is InChI=1S/C33H42N2O5S/c1-39-31-23-22-29(25-32(31)40-2)41(37,38)35(33(36)30-21-9-10-24-34-30)28(19-11-17-26-13-5-3-6-14-26)20-12-18-27-15-7-4-8-16-27/h3-8,13-16,22-23,25,28,30,34H,9-12,17-21,24H2,1-2H3/t30-/m0/s1.
What are the key properties of (2S)-N-(3,4-dimethoxyphenyl)sulfonyl-N-(1,7-diphenylheptan-4-yl)piperidine-2-carboxamide?
(2S)-N-(3,4-dimethoxyphenyl)sulfonyl-N-(1,7-diphenylheptan-4-yl)piperidine-2-carboxamide has a molecular weight of 578.78 g/mol, XLogP of 5.78, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3,4-dimethoxyphenyl)sulfonyl-N-(1,7-diphenylheptan-4-yl)piperidine-2-carboxamide is sourced from PubChem (CID 70186026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).