1-(benzenesulfonyl)-N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]pyrrolidine-2-carboxamide

C24H31N3O3S — CID 55735445

IUPAC1-(benzenesulfonyl)-N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]pyrrolidine-2-carboxamide
SMILESCc1cccc(CN2CCC(NC(=O)C3CCCN3S(=O)(=O)c3ccccc3)CC2)c1
InChIInChI=1S/C24H31N3O3S/c1-19-7-5-8-20(17-19)18-26-15-12-21(13-16-26)25-24(28)23-11-6-14-27(23)31(29,30)22-9-3-2-4-10-22/h2-5,7-10,17,21,23H,6,11-16,18H2,1H3,(H,25,28)
InChIKeyOFSMGTILFNWCTB-UHFFFAOYSA-N
MW441.60 g/mol
LogP2.93
Rot. Bonds6

About 1-(benzenesulfonyl)-N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]pyrrolidine-2-carboxamide

1-(benzenesulfonyl)-N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]pyrrolidine-2-carboxamide (PubChem CID 55735445) has the molecular formula C24H31N3O3S and a molecular weight of 441.60 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(benzenesulfonyl)-N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]pyrrolidine-2-carboxamide
PubChem CID55735445
Molecular FormulaC24H31N3O3S
Molecular Weight441.60 g/mol
Exact Mass441.21
IUPAC Name1-(benzenesulfonyl)-N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]pyrrolidine-2-carboxamide
SMILESCc1cccc(CN2CCC(NC(=O)C3CCCN3S(=O)(=O)c3ccccc3)CC2)c1
InChIInChI=1S/C24H31N3O3S/c1-19-7-5-8-20(17-19)18-26-15-12-21(13-16-26)25-24(28)23-11-6-14-27(23)31(29,30)22-9-3-2-4-10-22/h2-5,7-10,17,21,23H,6,11-16,18H2,1H3,(H,25,28)
InChIKeyOFSMGTILFNWCTB-UHFFFAOYSA-N
XLogP2.93
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.60
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-[(3S)-1-benzylpyrrolidin-3-yl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 124783228
1-(benzenesulfonyl)-N-cyclopentylpiperidine-2-carboxamide
CID 51159553
4-(benzenesulfonamido)-N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]benzamide
CID 46482229
N-(1-benzylpiperidin-4-yl)-2-(3-methylphenyl)acetamide
CID 6465155
N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-1-(thiophene-2-carbonyl)piperidine-2-carboxamide
CID 78879741
(2R)-N-(4-benzamidocyclohexyl)-1-(benzenesulfonyl)pyrrolidine-2-carboxamide
CID 24717448
N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 55735412
1-(4-hydroxycyclohexyl)-3-[1-[(3-methylphenyl)methyl]piperidin-4-yl]urea
CID 110892524
N-cyclohexyl-1-[(3-methylphenyl)methyl]piperidine-3-carboxamide
CID 43918586
N-(5-benzyl-5-azaspiro[2.4]heptan-7-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 165340323
2-methyl-N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-5-methylsulfonylbenzamide
CID 55745159
N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-4-[methyl(phenyl)sulfamoyl]benzamide
CID 55735053

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-(benzenesulfonyl)-N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]pyrrolidine-2-carboxamide (CID 55735445) is 1-(benzenesulfonyl)-N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(benzenesulfonyl)-N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-(benzenesulfonyl)-N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]pyrrolidine-2-carboxamide is Cc1cccc(CN2CCC(NC(=O)C3CCCN3S(=O)(=O)c3ccccc3)CC2)c1.
What is the InChIKey of 1-(benzenesulfonyl)-N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]pyrrolidine-2-carboxamide?
The InChIKey is OFSMGTILFNWCTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O3S/c1-19-7-5-8-20(17-19)18-26-15-12-21(13-16-26)25-24(28)23-11-6-14-27(23)31(29,30)22-9-3-2-4-10-22/h2-5,7-10,17,21,23H,6,11-16,18H2,1H3,(H,25,28).
What are the key properties of 1-(benzenesulfonyl)-N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]pyrrolidine-2-carboxamide?
1-(benzenesulfonyl)-N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]pyrrolidine-2-carboxamide has a molecular weight of 441.60 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 55735445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).