N-(3-methyl-1-phenylbutyl)-1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carboxamide

C25H34N2O3S — CID 46772832

IUPACN-(3-methyl-1-phenylbutyl)-1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carboxamide
SMILESCc1cccc(CS(=O)(=O)N2CCC(C(=O)NC(CC(C)C)c3ccccc3)CC2)c1
InChIInChI=1S/C25H34N2O3S/c1-19(2)16-24(22-10-5-4-6-11-22)26-25(28)23-12-14-27(15-13-23)31(29,30)18-21-9-7-8-20(3)17-21/h4-11,17,19,23-24H,12-16,18H2,1-3H3,(H,26,28)
InChIKeyGMYHVUTUAPDDJA-UHFFFAOYSA-N
MW442.63 g/mol
LogP4.44
Rot. Bonds8

About N-(3-methyl-1-phenylbutyl)-1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carboxamide

N-(3-methyl-1-phenylbutyl)-1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carboxamide (PubChem CID 46772832) has the molecular formula C25H34N2O3S and a molecular weight of 442.63 g/mol. Its IUPAC name is N-(3-methyl-1-phenylbutyl)-1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(3-methyl-1-phenylbutyl)-1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carboxamide
PubChem CID46772832
Molecular FormulaC25H34N2O3S
Molecular Weight442.63 g/mol
Exact Mass442.23
IUPAC NameN-(3-methyl-1-phenylbutyl)-1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carboxamide
SMILESCc1cccc(CS(=O)(=O)N2CCC(C(=O)NC(CC(C)C)c3ccccc3)CC2)c1
InChIInChI=1S/C25H34N2O3S/c1-19(2)16-24(22-10-5-4-6-11-22)26-25(28)23-12-14-27(15-13-23)31(29,30)18-21-9-7-8-20(3)17-21/h4-11,17,19,23-24H,12-16,18H2,1-3H3,(H,26,28)
InChIKeyGMYHVUTUAPDDJA-UHFFFAOYSA-N
XLogP4.44
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.63
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3-chlorophenyl)methylsulfonyl]-N-(3-methyl-1-phenylbutyl)piperidine-4-carboxamide
CID 43885252
1-[(3-methylphenyl)methylsulfonyl]-N-[(2-methylphenyl)-phenylmethyl]piperidine-4-carboxamide
CID 43916659
1-benzylsulfonyl-N-[(1S)-1-phenylpropyl]piperidine-4-carboxamide
CID 92676349
1-[(3-chlorophenyl)methylsulfonyl]-N-[(1R)-1-phenylpropyl]piperidine-4-carboxamide
CID 92679179
N-[(1R)-3-methyl-1-phenylbutyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 25478191
N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carboxamide
CID 28565359
1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carboxylic acid
CID 91671442
1-[(3-chlorophenyl)methylsulfonyl]-N-[(1S)-1-(4-methylphenyl)propyl]piperidine-4-carboxamide
CID 94015750
1-[(4-chlorophenyl)methylsulfonyl]-N-[(1S)-1-phenylpropyl]piperidine-4-carboxamide
CID 93486857
1-[(4-fluorophenyl)methylsulfonyl]-N-[(1S)-1-phenylpropyl]piperidine-4-carboxamide
CID 92680370
1-[(3-methylphenyl)methylsulfonyl]-N-[(2S)-2-methyl-3-pyrrolidin-1-ylpropyl]piperidine-4-carboxamide
CID 95880409
1-[(3-methylphenyl)methylsulfonyl]-N-[3-(4-methylpiperazin-1-yl)propyl]piperidine-4-carboxamide
CID 99952977

Frequently Asked Questions

What is the IUPAC name of N-(3-methyl-1-phenylbutyl)-1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carboxamide?
The IUPAC name of N-(3-methyl-1-phenylbutyl)-1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carboxamide (CID 46772832) is N-(3-methyl-1-phenylbutyl)-1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carboxamide.
What is the SMILES notation for N-(3-methyl-1-phenylbutyl)-1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carboxamide?
The canonical SMILES for N-(3-methyl-1-phenylbutyl)-1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carboxamide is Cc1cccc(CS(=O)(=O)N2CCC(C(=O)NC(CC(C)C)c3ccccc3)CC2)c1.
What is the InChIKey of N-(3-methyl-1-phenylbutyl)-1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carboxamide?
The InChIKey is GMYHVUTUAPDDJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O3S/c1-19(2)16-24(22-10-5-4-6-11-22)26-25(28)23-12-14-27(15-13-23)31(29,30)18-21-9-7-8-20(3)17-21/h4-11,17,19,23-24H,12-16,18H2,1-3H3,(H,26,28).
What are the key properties of N-(3-methyl-1-phenylbutyl)-1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carboxamide?
N-(3-methyl-1-phenylbutyl)-1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carboxamide has a molecular weight of 442.63 g/mol, XLogP of 4.44, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methyl-1-phenylbutyl)-1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carboxamide is sourced from PubChem (CID 46772832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).