1-[(2-methylphenyl)methylsulfonyl]-N-[(1S)-1-phenylethyl]piperidine-4-carboxamide

C22H28N2O3S — CID 92802456

IUPAC1-[(2-methylphenyl)methylsulfonyl]-N-[(1S)-1-phenylethyl]piperidine-4-carboxamide
SMILESCc1ccccc1CS(=O)(=O)N1CCC(C(=O)N[C@@H](C)c2ccccc2)CC1
InChIInChI=1S/C22H28N2O3S/c1-17-8-6-7-11-21(17)16-28(26,27)24-14-12-20(13-15-24)22(25)23-18(2)19-9-4-3-5-10-19/h3-11,18,20H,12-16H2,1-2H3,(H,23,25)/t18-/m0/s1
InChIKeyVBTOTVGVOKGWNE-SFHVURJKSA-N
MW400.54 g/mol
LogP3.41
Rot. Bonds6

About 1-[(2-methylphenyl)methylsulfonyl]-N-[(1S)-1-phenylethyl]piperidine-4-carboxamide

1-[(2-methylphenyl)methylsulfonyl]-N-[(1S)-1-phenylethyl]piperidine-4-carboxamide (PubChem CID 92802456) has the molecular formula C22H28N2O3S and a molecular weight of 400.54 g/mol. Its IUPAC name is 1-[(2-methylphenyl)methylsulfonyl]-N-[(1S)-1-phenylethyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(2-methylphenyl)methylsulfonyl]-N-[(1S)-1-phenylethyl]piperidine-4-carboxamide
PubChem CID92802456
Molecular FormulaC22H28N2O3S
Molecular Weight400.54 g/mol
Exact Mass400.18
IUPAC Name1-[(2-methylphenyl)methylsulfonyl]-N-[(1S)-1-phenylethyl]piperidine-4-carboxamide
SMILESCc1ccccc1CS(=O)(=O)N1CCC(C(=O)N[C@@H](C)c2ccccc2)CC1
InChIInChI=1S/C22H28N2O3S/c1-17-8-6-7-11-21(17)16-28(26,27)24-14-12-20(13-15-24)22(25)23-18(2)19-9-4-3-5-10-19/h3-11,18,20H,12-16H2,1-2H3,(H,23,25)/t18-/m0/s1
InChIKeyVBTOTVGVOKGWNE-SFHVURJKSA-N
XLogP3.41
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.54
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2-chlorophenyl)methylsulfonyl]-N-[(1R)-1-phenylethyl]piperidine-4-carboxamide
CID 92802369
N-[(2S)-butan-2-yl]-1-[(2-methylphenyl)methylsulfonyl]piperidine-4-carboxamide
CID 92802448
1-[(4-chlorophenyl)methylsulfonyl]-N-[(1R)-1-phenylethyl]piperidine-4-carboxamide
CID 92802401
1-[(2-fluorophenyl)methylsulfonyl]-N-[1-(4-methylsulfonylphenyl)ethyl]piperidine-4-carboxamide
CID 133165622
1-[(2-fluorophenyl)methylsulfonyl]-N-[(S)-(2-methylphenyl)-phenylmethyl]piperidine-4-carboxamide
CID 92675568
N-[1-(4-methylphenyl)ethyl]-1-[(4-methylphenyl)methylsulfonyl]piperidine-4-carboxamide
CID 43916032
1-benzylsulfonyl-N-[(1S)-1-(4-methoxyphenyl)ethyl]piperidine-4-carboxamide
CID 92675990
N-[1-(4-ethoxyphenyl)ethyl]-1-[(2-fluorophenyl)methylsulfonyl]piperidine-4-carboxamide
CID 132612610
1-[(2-chlorophenyl)methylsulfonyl]-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]piperidine-4-carboxamide
CID 99131182
N-(3,4-dichlorophenyl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-4-carboxamide
CID 92642430
1-[(2-methylphenyl)methylsulfonyl]-N-[[(2S)-oxolan-2-yl]methyl]piperidine-4-carboxamide
CID 92802453
1-[bis(2-methylpropyl)sulfamoyl]-N-(1-phenylethyl)piperidine-4-carboxamide
CID 20968188

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylphenyl)methylsulfonyl]-N-[(1S)-1-phenylethyl]piperidine-4-carboxamide?
The IUPAC name of 1-[(2-methylphenyl)methylsulfonyl]-N-[(1S)-1-phenylethyl]piperidine-4-carboxamide (CID 92802456) is 1-[(2-methylphenyl)methylsulfonyl]-N-[(1S)-1-phenylethyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[(2-methylphenyl)methylsulfonyl]-N-[(1S)-1-phenylethyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[(2-methylphenyl)methylsulfonyl]-N-[(1S)-1-phenylethyl]piperidine-4-carboxamide is Cc1ccccc1CS(=O)(=O)N1CCC(C(=O)N[C@@H](C)c2ccccc2)CC1.
What is the InChIKey of 1-[(2-methylphenyl)methylsulfonyl]-N-[(1S)-1-phenylethyl]piperidine-4-carboxamide?
The InChIKey is VBTOTVGVOKGWNE-SFHVURJKSA-N. The full InChI is InChI=1S/C22H28N2O3S/c1-17-8-6-7-11-21(17)16-28(26,27)24-14-12-20(13-15-24)22(25)23-18(2)19-9-4-3-5-10-19/h3-11,18,20H,12-16H2,1-2H3,(H,23,25)/t18-/m0/s1.
What are the key properties of 1-[(2-methylphenyl)methylsulfonyl]-N-[(1S)-1-phenylethyl]piperidine-4-carboxamide?
1-[(2-methylphenyl)methylsulfonyl]-N-[(1S)-1-phenylethyl]piperidine-4-carboxamide has a molecular weight of 400.54 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylphenyl)methylsulfonyl]-N-[(1S)-1-phenylethyl]piperidine-4-carboxamide is sourced from PubChem (CID 92802456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).