N-[2-(cyclohexen-1-yl)ethyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide

C21H30N2O4S — CID 2980804

IUPACN-[2-(cyclohexen-1-yl)ethyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCCC(C(=O)NCCC3=CCCCC3)C2)cc1
InChIInChI=1S/C21H30N2O4S/c1-27-19-9-11-20(12-10-19)28(25,26)23-15-5-8-18(16-23)21(24)22-14-13-17-6-3-2-4-7-17/h6,9-12,18H,2-5,7-8,13-16H2,1H3,(H,22,24)
InChIKeyMBFLGSQIZNPJDQ-UHFFFAOYSA-N
MW406.55 g/mol
LogP3.10
Rot. Bonds7

About N-[2-(cyclohexen-1-yl)ethyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide

N-[2-(cyclohexen-1-yl)ethyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide (PubChem CID 2980804) has the molecular formula C21H30N2O4S and a molecular weight of 406.55 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
PubChem CID2980804
Molecular FormulaC21H30N2O4S
Molecular Weight406.55 g/mol
Exact Mass406.19
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCCC(C(=O)NCCC3=CCCCC3)C2)cc1
InChIInChI=1S/C21H30N2O4S/c1-27-19-9-11-20(12-10-19)28(25,26)23-15-5-8-18(16-23)21(24)22-14-13-17-6-3-2-4-7-17/h6,9-12,18H,2-5,7-8,13-16H2,1H3,(H,22,24)
InChIKeyMBFLGSQIZNPJDQ-UHFFFAOYSA-N
XLogP3.10
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.55
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[2-(cyclohexen-1-yl)ethyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-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 N-[2-(cyclohexen-1-yl)ethyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide (CID 2980804) is N-[2-(cyclohexen-1-yl)ethyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide is COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCCC3=CCCCC3)C2)cc1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide?
The InChIKey is MBFLGSQIZNPJDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O4S/c1-27-19-9-11-20(12-10-19)28(25,26)23-15-5-8-18(16-23)21(24)22-14-13-17-6-3-2-4-7-17/h6,9-12,18H,2-5,7-8,13-16H2,1H3,(H,22,24).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide?
N-[2-(cyclohexen-1-yl)ethyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide has a molecular weight of 406.55 g/mol, XLogP of 3.10, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 2980804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).