N-[3-(azepan-1-yl)propyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide

C22H35N3O3S — CID 3238098

IUPACN-[3-(azepan-1-yl)propyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)NCCCN3CCCCCC3)CC2)cc1
InChIInChI=1S/C22H35N3O3S/c1-19-7-9-21(10-8-19)29(27,28)25-17-11-20(12-18-25)22(26)23-13-6-16-24-14-4-2-3-5-15-24/h7-10,20H,2-6,11-18H2,1H3,(H,23,26)
InChIKeyDNDQICRLHXSIEA-UHFFFAOYSA-N
MW421.61 g/mol
LogP2.78
Rot. Bonds7

About N-[3-(azepan-1-yl)propyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide

N-[3-(azepan-1-yl)propyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide (PubChem CID 3238098) has the molecular formula C22H35N3O3S and a molecular weight of 421.61 g/mol. Its IUPAC name is N-[3-(azepan-1-yl)propyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[3-(azepan-1-yl)propyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
PubChem CID3238098
Molecular FormulaC22H35N3O3S
Molecular Weight421.61 g/mol
Exact Mass421.24
IUPAC NameN-[3-(azepan-1-yl)propyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)NCCCN3CCCCCC3)CC2)cc1
InChIInChI=1S/C22H35N3O3S/c1-19-7-9-21(10-8-19)29(27,28)25-17-11-20(12-18-25)22(26)23-13-6-16-24-14-4-2-3-5-15-24/h7-10,20H,2-6,11-18H2,1H3,(H,23,26)
InChIKeyDNDQICRLHXSIEA-UHFFFAOYSA-N
XLogP2.78
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.61
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[3-(azepan-1-yl)propyl]-1-(4-methylphenyl)sulfonylpiperidine-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 N-[3-(azepan-1-yl)propyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[3-(azepan-1-yl)propyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide (CID 3238098) is N-[3-(azepan-1-yl)propyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[3-(azepan-1-yl)propyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[3-(azepan-1-yl)propyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide is Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCCCN3CCCCCC3)CC2)cc1.
What is the InChIKey of N-[3-(azepan-1-yl)propyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide?
The InChIKey is DNDQICRLHXSIEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O3S/c1-19-7-9-21(10-8-19)29(27,28)25-17-11-20(12-18-25)22(26)23-13-6-16-24-14-4-2-3-5-15-24/h7-10,20H,2-6,11-18H2,1H3,(H,23,26).
What are the key properties of N-[3-(azepan-1-yl)propyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide?
N-[3-(azepan-1-yl)propyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide has a molecular weight of 421.61 g/mol, XLogP of 2.78, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(azepan-1-yl)propyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 3238098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).