1-[(4-methylphenyl)methylsulfonyl]-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-4-carboxamide

C25H33N3O3S — CID 30392390

IUPAC1-[(4-methylphenyl)methylsulfonyl]-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-4-carboxamide
SMILESCc1ccc(CS(=O)(=O)N2CCC(C(=O)NCc3ccc(N4CCCC4)cc3)CC2)cc1
InChIInChI=1S/C25H33N3O3S/c1-20-4-6-22(7-5-20)19-32(30,31)28-16-12-23(13-17-28)25(29)26-18-21-8-10-24(11-9-21)27-14-2-3-15-27/h4-11,23H,2-3,12-19H2,1H3,(H,26,29)
InChIKeyDVVORXPDLLZBQD-UHFFFAOYSA-N
MW455.62 g/mol
LogP3.45
Rot. Bonds7

About 1-[(4-methylphenyl)methylsulfonyl]-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-4-carboxamide

1-[(4-methylphenyl)methylsulfonyl]-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-4-carboxamide (PubChem CID 30392390) has the molecular formula C25H33N3O3S and a molecular weight of 455.62 g/mol. Its IUPAC name is 1-[(4-methylphenyl)methylsulfonyl]-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(4-methylphenyl)methylsulfonyl]-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-4-carboxamide
PubChem CID30392390
Molecular FormulaC25H33N3O3S
Molecular Weight455.62 g/mol
Exact Mass455.22
IUPAC Name1-[(4-methylphenyl)methylsulfonyl]-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-4-carboxamide
SMILESCc1ccc(CS(=O)(=O)N2CCC(C(=O)NCc3ccc(N4CCCC4)cc3)CC2)cc1
InChIInChI=1S/C25H33N3O3S/c1-20-4-6-22(7-5-20)19-32(30,31)28-16-12-23(13-17-28)25(29)26-18-21-8-10-24(11-9-21)27-14-2-3-15-27/h4-11,23H,2-3,12-19H2,1H3,(H,26,29)
InChIKeyDVVORXPDLLZBQD-UHFFFAOYSA-N
XLogP3.45
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.62
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

1-ethylsulfonyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-4-carboxamide
CID 35614544
1-methylsulfonyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-4-carboxamide
CID 50946769
1-[(4-fluorophenyl)methylsulfonyl]-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]piperidine-4-carboxamide
CID 70702727
1-benzylsulfonyl-N-[(4-morpholin-4-ylphenyl)methyl]piperidine-4-carboxamide
CID 28636356
1-[(2-chlorophenyl)methylsulfonyl]-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-4-carboxamide
CID 99958010
N-[(4-piperidin-1-ylphenyl)methyl]-4-(pyrrolidin-1-ylsulfonylmethyl)benzamide
CID 92682536
1-[(4-methylphenyl)methylsulfonyl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
CID 46265556
1-[(4-bromophenyl)methylsulfonyl]-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]piperidine-4-carboxamide
CID 43915483
1-[(3-chlorophenyl)methylsulfonyl]-N-[(4-morpholin-4-ylphenyl)methyl]piperidine-4-carboxamide
CID 53283856
1-[(4-methylphenyl)methylsulfonyl]-N-[(2,3,4-trimethoxyphenyl)methyl]piperidine-4-carboxamide
CID 46762829
N-[(2S)-3-methylbutan-2-yl]-1-[(4-methylphenyl)methylsulfonyl]piperidine-4-carboxamide
CID 100568345
1-[(4-bromophenyl)methylsulfonyl]-N-[3-(4-methylphenyl)propyl]piperidine-4-carboxamide
CID 46764106

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methylphenyl)methylsulfonyl]-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-4-carboxamide?
The IUPAC name of 1-[(4-methylphenyl)methylsulfonyl]-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-4-carboxamide (CID 30392390) is 1-[(4-methylphenyl)methylsulfonyl]-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[(4-methylphenyl)methylsulfonyl]-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[(4-methylphenyl)methylsulfonyl]-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-4-carboxamide is Cc1ccc(CS(=O)(=O)N2CCC(C(=O)NCc3ccc(N4CCCC4)cc3)CC2)cc1.
What is the InChIKey of 1-[(4-methylphenyl)methylsulfonyl]-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-4-carboxamide?
The InChIKey is DVVORXPDLLZBQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O3S/c1-20-4-6-22(7-5-20)19-32(30,31)28-16-12-23(13-17-28)25(29)26-18-21-8-10-24(11-9-21)27-14-2-3-15-27/h4-11,23H,2-3,12-19H2,1H3,(H,26,29).
What are the key properties of 1-[(4-methylphenyl)methylsulfonyl]-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-4-carboxamide?
1-[(4-methylphenyl)methylsulfonyl]-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-4-carboxamide has a molecular weight of 455.62 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methylphenyl)methylsulfonyl]-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-4-carboxamide is sourced from PubChem (CID 30392390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).