1-ethylsulfonyl-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]piperidine-4-carboxamide

C23H38N4O3S — CID 55671400

IUPAC1-ethylsulfonyl-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]piperidine-4-carboxamide
SMILESCCS(=O)(=O)N1CCC(C(=O)NCCCCN2CCN(c3cccc(C)c3)CC2)CC1
InChIInChI=1S/C23H38N4O3S/c1-3-31(29,30)27-13-9-21(10-14-27)23(28)24-11-4-5-12-25-15-17-26(18-16-25)22-8-6-7-20(2)19-22/h6-8,19,21H,3-5,9-18H2,1-2H3,(H,24,28)
InChIKeySOCBZCKGOINHAU-UHFFFAOYSA-N
MW450.65 g/mol
LogP2.08
Rot. Bonds9

About 1-ethylsulfonyl-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]piperidine-4-carboxamide

1-ethylsulfonyl-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]piperidine-4-carboxamide (PubChem CID 55671400) has the molecular formula C23H38N4O3S and a molecular weight of 450.65 g/mol. Its IUPAC name is 1-ethylsulfonyl-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-ethylsulfonyl-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]piperidine-4-carboxamide
PubChem CID55671400
Molecular FormulaC23H38N4O3S
Molecular Weight450.65 g/mol
Exact Mass450.27
IUPAC Name1-ethylsulfonyl-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]piperidine-4-carboxamide
SMILESCCS(=O)(=O)N1CCC(C(=O)NCCCCN2CCN(c3cccc(C)c3)CC2)CC1
InChIInChI=1S/C23H38N4O3S/c1-3-31(29,30)27-13-9-21(10-14-27)23(28)24-11-4-5-12-25-15-17-26(18-16-25)22-8-6-7-20(2)19-22/h6-8,19,21H,3-5,9-18H2,1-2H3,(H,24,28)
InChIKeySOCBZCKGOINHAU-UHFFFAOYSA-N
XLogP2.08
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.65
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]cyclobutanecarboxamide
CID 38440971
N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 38441347
1-[(3-methylphenyl)methylsulfonyl]-N-[3-(4-methylpiperazin-1-yl)propyl]piperidine-4-carboxamide
CID 99952977
1-acetyl-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]piperidine-3-carboxamide
CID 42959855
1-acetyl-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]piperidine-3-carboxamide
CID 42957664
2-methyl-1-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine;hydroiodide
CID 75532336
N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carboxamide
CID 99949522
N-[2-[[N-ethyl-N'-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111927427
N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]propane-1-sulfonamide
CID 60580865
2-methyl-N-[3-[4-[4-(3-methylphenyl)piperazin-1-yl]butylamino]-3-oxopropyl]cyclopropane-1-carboxamide
CID 55662153
N-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]cyclopropanecarboxamide
CID 51114169
2-chloro-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]benzamide
CID 38441075

Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfonyl-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]piperidine-4-carboxamide?
The IUPAC name of 1-ethylsulfonyl-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]piperidine-4-carboxamide (CID 55671400) is 1-ethylsulfonyl-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-ethylsulfonyl-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]piperidine-4-carboxamide?
The canonical SMILES for 1-ethylsulfonyl-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]piperidine-4-carboxamide is CCS(=O)(=O)N1CCC(C(=O)NCCCCN2CCN(c3cccc(C)c3)CC2)CC1.
What is the InChIKey of 1-ethylsulfonyl-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]piperidine-4-carboxamide?
The InChIKey is SOCBZCKGOINHAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N4O3S/c1-3-31(29,30)27-13-9-21(10-14-27)23(28)24-11-4-5-12-25-15-17-26(18-16-25)22-8-6-7-20(2)19-22/h6-8,19,21H,3-5,9-18H2,1-2H3,(H,24,28).
What are the key properties of 1-ethylsulfonyl-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]piperidine-4-carboxamide?
1-ethylsulfonyl-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]piperidine-4-carboxamide has a molecular weight of 450.65 g/mol, XLogP of 2.08, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfonyl-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]piperidine-4-carboxamide is sourced from PubChem (CID 55671400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).