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

C27H38N4O3S — CID 38441347

IUPACN-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)NCCCN3CCN(c4cccc(C)c4)CC3)CC2)cc1
InChIInChI=1S/C27H38N4O3S/c1-22-7-9-26(10-8-22)35(33,34)31-15-11-24(12-16-31)27(32)28-13-4-14-29-17-19-30(20-18-29)25-6-3-5-23(2)21-25/h3,5-10,21,24H,4,11-20H2,1-2H3,(H,28,32)
InChIKeyPORRSESBNMUMNJ-UHFFFAOYSA-N
MW498.69 g/mol
LogP3.03
Rot. Bonds8

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

N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide (PubChem CID 38441347) has the molecular formula C27H38N4O3S and a molecular weight of 498.69 g/mol. Its IUPAC name is N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
PubChem CID38441347
Molecular FormulaC27H38N4O3S
Molecular Weight498.69 g/mol
Exact Mass498.27
IUPAC NameN-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)NCCCN3CCN(c4cccc(C)c4)CC3)CC2)cc1
InChIInChI=1S/C27H38N4O3S/c1-22-7-9-26(10-8-22)35(33,34)31-15-11-24(12-16-31)27(32)28-13-4-14-29-17-19-30(20-18-29)25-6-3-5-23(2)21-25/h3,5-10,21,24H,4,11-20H2,1-2H3,(H,28,32)
InChIKeyPORRSESBNMUMNJ-UHFFFAOYSA-N
XLogP3.03
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.69
LogP ≤ 53.03
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

1-ethylsulfonyl-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]piperidine-4-carboxamide
CID 55671400
N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]cyclobutanecarboxamide
CID 38440971
N-(3-hydroxypropyl)-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 3152303
1-acetyl-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]piperidine-3-carboxamide
CID 42957664
1-(4-methylphenyl)sulfonyl-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]piperidine-4-carboxamide
CID 100650018
1-acetyl-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]piperidine-3-carboxamide
CID 42959855
1-(4-methylphenyl)sulfonyl-N-(3-phenylpropyl)piperidine-4-carboxamide
CID 8795286
(3S)-1-(4-methylphenyl)sulfonyl-N-(3-pyrrolidin-1-ylpropyl)piperidine-3-carboxamide
CID 124626205
1-[(3-methylphenyl)methylsulfonyl]-N-[3-(4-methylpiperazin-1-yl)propyl]piperidine-4-carboxamide
CID 99952977
1-(3,4-difluorophenyl)sulfonyl-N-[2-(4-phenylpiperazin-1-yl)ethyl]piperidine-4-carboxamide
CID 46410411
N-[3-(2-chlorophenyl)propyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 100649073
1-(4-acetylphenyl)sulfonyl-N-[3-(4-ethylpiperazin-1-yl)propyl]piperidine-4-carboxamide
CID 55660055

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide (CID 38441347) is N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide is Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCCCN3CCN(c4cccc(C)c4)CC3)CC2)cc1.
What is the InChIKey of N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide?
The InChIKey is PORRSESBNMUMNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N4O3S/c1-22-7-9-26(10-8-22)35(33,34)31-15-11-24(12-16-31)27(32)28-13-4-14-29-17-19-30(20-18-29)25-6-3-5-23(2)21-25/h3,5-10,21,24H,4,11-20H2,1-2H3,(H,28,32).
What are the key properties of N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide?
N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide has a molecular weight of 498.69 g/mol, XLogP of 3.03, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 38441347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).