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

C23H29ClN2O3S — CID 94012854

IUPAC1-[(2-chlorophenyl)methylsulfonyl]-N-[(1S)-1-(4-methylphenyl)propyl]piperidine-4-carboxamide
SMILESCC[C@H](NC(=O)C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1)c1ccc(C)cc1
InChIInChI=1S/C23H29ClN2O3S/c1-3-22(18-10-8-17(2)9-11-18)25-23(27)19-12-14-26(15-13-19)30(28,29)16-20-6-4-5-7-21(20)24/h4-11,19,22H,3,12-16H2,1-2H3,(H,25,27)/t22-/m0/s1
InChIKeyQFFVATFOPPNDLU-QFIPXVFZSA-N
MW449.02 g/mol
LogP4.46
Rot. Bonds7

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

1-[(2-chlorophenyl)methylsulfonyl]-N-[(1S)-1-(4-methylphenyl)propyl]piperidine-4-carboxamide (PubChem CID 94012854) has the molecular formula C23H29ClN2O3S and a molecular weight of 449.02 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methylsulfonyl]-N-[(1S)-1-(4-methylphenyl)propyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methylsulfonyl]-N-[(1S)-1-(4-methylphenyl)propyl]piperidine-4-carboxamide
PubChem CID94012854
Molecular FormulaC23H29ClN2O3S
Molecular Weight449.02 g/mol
Exact Mass448.16
IUPAC Name1-[(2-chlorophenyl)methylsulfonyl]-N-[(1S)-1-(4-methylphenyl)propyl]piperidine-4-carboxamide
SMILESCC[C@H](NC(=O)C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1)c1ccc(C)cc1
InChIInChI=1S/C23H29ClN2O3S/c1-3-22(18-10-8-17(2)9-11-18)25-23(27)19-12-14-26(15-13-19)30(28,29)16-20-6-4-5-7-21(20)24/h4-11,19,22H,3,12-16H2,1-2H3,(H,25,27)/t22-/m0/s1
InChIKeyQFFVATFOPPNDLU-QFIPXVFZSA-N
XLogP4.46
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.02
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2-chlorophenyl)methylsulfonyl]-N-[1-(4-methoxy-3-methylphenyl)propyl]piperidine-4-carboxamide
CID 133184823
1-[(3-chlorophenyl)methylsulfonyl]-N-[(1S)-1-(4-methylphenyl)propyl]piperidine-4-carboxamide
CID 94015750
1-[(2-chlorophenyl)methylsulfonyl]-N-[(1R)-1-phenylethyl]piperidine-4-carboxamide
CID 92802369
1-benzylsulfonyl-N-[(1S)-1-phenylpropyl]piperidine-4-carboxamide
CID 92676349
1-[(4-chlorophenyl)methylsulfonyl]-N-[(1S)-1-phenylpropyl]piperidine-4-carboxamide
CID 93486857
(3S)-1-[(2,4-dichlorophenyl)methylsulfonyl]-N-[(1R)-1-(4-methylphenyl)propyl]piperidine-3-carboxamide
CID 99130957
1-[(2-chlorophenyl)methylsulfonyl]-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]piperidine-4-carboxamide
CID 99131182
1-[(3-chlorophenyl)methylsulfonyl]-N-[(1R)-1-phenylpropyl]piperidine-4-carboxamide
CID 92679179
1-acetyl-N-[1-(4-methylphenyl)propyl]piperidine-4-carboxamide
CID 6469814
N-[(2S)-butan-2-yl]-1-[(2-methylphenyl)methylsulfonyl]piperidine-4-carboxamide
CID 92802448
1-[(4-fluorophenyl)methylsulfonyl]-N-[(1S)-1-phenylpropyl]piperidine-4-carboxamide
CID 92680370
N-[1-(4-chlorophenyl)propyl]-1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 24613397

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methylsulfonyl]-N-[(1S)-1-(4-methylphenyl)propyl]piperidine-4-carboxamide?
The IUPAC name of 1-[(2-chlorophenyl)methylsulfonyl]-N-[(1S)-1-(4-methylphenyl)propyl]piperidine-4-carboxamide (CID 94012854) is 1-[(2-chlorophenyl)methylsulfonyl]-N-[(1S)-1-(4-methylphenyl)propyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[(2-chlorophenyl)methylsulfonyl]-N-[(1S)-1-(4-methylphenyl)propyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[(2-chlorophenyl)methylsulfonyl]-N-[(1S)-1-(4-methylphenyl)propyl]piperidine-4-carboxamide is CC[C@H](NC(=O)C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1)c1ccc(C)cc1.
What is the InChIKey of 1-[(2-chlorophenyl)methylsulfonyl]-N-[(1S)-1-(4-methylphenyl)propyl]piperidine-4-carboxamide?
The InChIKey is QFFVATFOPPNDLU-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H29ClN2O3S/c1-3-22(18-10-8-17(2)9-11-18)25-23(27)19-12-14-26(15-13-19)30(28,29)16-20-6-4-5-7-21(20)24/h4-11,19,22H,3,12-16H2,1-2H3,(H,25,27)/t22-/m0/s1.
What are the key properties of 1-[(2-chlorophenyl)methylsulfonyl]-N-[(1S)-1-(4-methylphenyl)propyl]piperidine-4-carboxamide?
1-[(2-chlorophenyl)methylsulfonyl]-N-[(1S)-1-(4-methylphenyl)propyl]piperidine-4-carboxamide has a molecular weight of 449.02 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methylsulfonyl]-N-[(1S)-1-(4-methylphenyl)propyl]piperidine-4-carboxamide is sourced from PubChem (CID 94012854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).