1-[(3-methylphenyl)methylsulfonyl]-N-[3-(4-methylpiperazin-1-yl)propyl]piperidine-4-carboxamide

C22H36N4O3S — CID 99952977

IUPAC1-[(3-methylphenyl)methylsulfonyl]-N-[3-(4-methylpiperazin-1-yl)propyl]piperidine-4-carboxamide
SMILESCc1cccc(CS(=O)(=O)N2CCC(C(=O)NCCCN3CCN(C)CC3)CC2)c1
InChIInChI=1S/C22H36N4O3S/c1-19-5-3-6-20(17-19)18-30(28,29)26-11-7-21(8-12-26)22(27)23-9-4-10-25-15-13-24(2)14-16-25/h3,5-6,17,21H,4,7-16,18H2,1-2H3,(H,23,27)
InChIKeyNVSNFYLLPCCNPS-UHFFFAOYSA-N
MW436.62 g/mol
LogP1.29
Rot. Bonds8

About 1-[(3-methylphenyl)methylsulfonyl]-N-[3-(4-methylpiperazin-1-yl)propyl]piperidine-4-carboxamide

1-[(3-methylphenyl)methylsulfonyl]-N-[3-(4-methylpiperazin-1-yl)propyl]piperidine-4-carboxamide (PubChem CID 99952977) has the molecular formula C22H36N4O3S and a molecular weight of 436.62 g/mol. Its IUPAC name is 1-[(3-methylphenyl)methylsulfonyl]-N-[3-(4-methylpiperazin-1-yl)propyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(3-methylphenyl)methylsulfonyl]-N-[3-(4-methylpiperazin-1-yl)propyl]piperidine-4-carboxamide
PubChem CID99952977
Molecular FormulaC22H36N4O3S
Molecular Weight436.62 g/mol
Exact Mass436.25
IUPAC Name1-[(3-methylphenyl)methylsulfonyl]-N-[3-(4-methylpiperazin-1-yl)propyl]piperidine-4-carboxamide
SMILESCc1cccc(CS(=O)(=O)N2CCC(C(=O)NCCCN3CCN(C)CC3)CC2)c1
InChIInChI=1S/C22H36N4O3S/c1-19-5-3-6-20(17-19)18-30(28,29)26-11-7-21(8-12-26)22(27)23-9-4-10-25-15-13-24(2)14-16-25/h3,5-6,17,21H,4,7-16,18H2,1-2H3,(H,23,27)
InChIKeyNVSNFYLLPCCNPS-UHFFFAOYSA-N
XLogP1.29
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.62
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[(3-methylphenyl)methylsulfonyl]-N-[3-(4-methylpiperazin-1-yl)propyl]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

Related Compounds

N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carboxamide
CID 99949522
1-benzylsulfonyl-N-[4-(4-methylpiperazin-1-yl)butyl]piperidine-4-carboxamide
CID 55691039
N-[3-(2-ethylpiperidin-1-yl)propyl]-1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carboxamide
CID 46772307
1-[(3-chlorophenyl)methylsulfonyl]-N-[3-(3-methylphenyl)propyl]piperidine-4-carboxamide
CID 99951535
1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[3-(3-methylphenyl)propyl]piperidine-4-carboxamide
CID 92680331
1-ethylsulfonyl-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]piperidine-4-carboxamide
CID 55671400
1-[(2-chlorophenyl)methylsulfonyl]-N-[3-(4-methylpiperazin-1-yl)propyl]piperidine-4-carboxamide
CID 28574520
1-[(2-chlorophenyl)methylsulfonyl]-N-[3-(3-methylphenyl)propyl]piperidine-4-carboxamide
CID 46771864
1-[(3-methylphenyl)methylsulfonyl]-N-[(2S)-2-methyl-3-pyrrolidin-1-ylpropyl]piperidine-4-carboxamide
CID 95880409
1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carboxylic acid
CID 91671442
N,N-dimethyl-1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carboxamide
CID 46265543
N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 38441347

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methylphenyl)methylsulfonyl]-N-[3-(4-methylpiperazin-1-yl)propyl]piperidine-4-carboxamide?
The IUPAC name of 1-[(3-methylphenyl)methylsulfonyl]-N-[3-(4-methylpiperazin-1-yl)propyl]piperidine-4-carboxamide (CID 99952977) is 1-[(3-methylphenyl)methylsulfonyl]-N-[3-(4-methylpiperazin-1-yl)propyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[(3-methylphenyl)methylsulfonyl]-N-[3-(4-methylpiperazin-1-yl)propyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[(3-methylphenyl)methylsulfonyl]-N-[3-(4-methylpiperazin-1-yl)propyl]piperidine-4-carboxamide is Cc1cccc(CS(=O)(=O)N2CCC(C(=O)NCCCN3CCN(C)CC3)CC2)c1.
What is the InChIKey of 1-[(3-methylphenyl)methylsulfonyl]-N-[3-(4-methylpiperazin-1-yl)propyl]piperidine-4-carboxamide?
The InChIKey is NVSNFYLLPCCNPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O3S/c1-19-5-3-6-20(17-19)18-30(28,29)26-11-7-21(8-12-26)22(27)23-9-4-10-25-15-13-24(2)14-16-25/h3,5-6,17,21H,4,7-16,18H2,1-2H3,(H,23,27).
What are the key properties of 1-[(3-methylphenyl)methylsulfonyl]-N-[3-(4-methylpiperazin-1-yl)propyl]piperidine-4-carboxamide?
1-[(3-methylphenyl)methylsulfonyl]-N-[3-(4-methylpiperazin-1-yl)propyl]piperidine-4-carboxamide has a molecular weight of 436.62 g/mol, XLogP of 1.29, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methylphenyl)methylsulfonyl]-N-[3-(4-methylpiperazin-1-yl)propyl]piperidine-4-carboxamide is sourced from PubChem (CID 99952977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).