1-[(3-chlorophenyl)methylsulfonyl]-N-[(1S)-1-(4-methylphenyl)propyl]piperidine-4-carboxamide

C23H29ClN2O3S — CID 94015750

IUPAC1-[(3-chlorophenyl)methylsulfonyl]-N-[(1S)-1-(4-methylphenyl)propyl]piperidine-4-carboxamide
SMILESCC[C@H](NC(=O)C1CCN(S(=O)(=O)Cc2cccc(Cl)c2)CC1)c1ccc(C)cc1
InChIInChI=1S/C23H29ClN2O3S/c1-3-22(19-9-7-17(2)8-10-19)25-23(27)20-11-13-26(14-12-20)30(28,29)16-18-5-4-6-21(24)15-18/h4-10,15,20,22H,3,11-14,16H2,1-2H3,(H,25,27)/t22-/m0/s1
InChIKeyJDHFWPUOBAZYPQ-QFIPXVFZSA-N
MW449.02 g/mol
LogP4.46
Rot. Bonds7

About 1-[(3-chlorophenyl)methylsulfonyl]-N-[(1S)-1-(4-methylphenyl)propyl]piperidine-4-carboxamide

1-[(3-chlorophenyl)methylsulfonyl]-N-[(1S)-1-(4-methylphenyl)propyl]piperidine-4-carboxamide (PubChem CID 94015750) has the molecular formula C23H29ClN2O3S and a molecular weight of 449.02 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methylsulfonyl]-N-[(1S)-1-(4-methylphenyl)propyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methylsulfonyl]-N-[(1S)-1-(4-methylphenyl)propyl]piperidine-4-carboxamide
PubChem CID94015750
Molecular FormulaC23H29ClN2O3S
Molecular Weight449.02 g/mol
Exact Mass448.16
IUPAC Name1-[(3-chlorophenyl)methylsulfonyl]-N-[(1S)-1-(4-methylphenyl)propyl]piperidine-4-carboxamide
SMILESCC[C@H](NC(=O)C1CCN(S(=O)(=O)Cc2cccc(Cl)c2)CC1)c1ccc(C)cc1
InChIInChI=1S/C23H29ClN2O3S/c1-3-22(19-9-7-17(2)8-10-19)25-23(27)20-11-13-26(14-12-20)30(28,29)16-18-5-4-6-21(24)15-18/h4-10,15,20,22H,3,11-14,16H2,1-2H3,(H,25,27)/t22-/m0/s1
InChIKeyJDHFWPUOBAZYPQ-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-[(3-chlorophenyl)methylsulfonyl]-N-[(1R)-1-phenylpropyl]piperidine-4-carboxamide
CID 92679179
1-[(3-chlorophenyl)methylsulfonyl]-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]piperidine-4-carboxamide
CID 100730031
1-[(2-chlorophenyl)methylsulfonyl]-N-[(1S)-1-(4-methylphenyl)propyl]piperidine-4-carboxamide
CID 94012854
1-[(3-chlorophenyl)methylsulfonyl]-N-(3-methyl-1-phenylbutyl)piperidine-4-carboxamide
CID 43885252
1-benzylsulfonyl-N-[(1S)-1-phenylpropyl]piperidine-4-carboxamide
CID 92676349
1-[(4-chlorophenyl)methylsulfonyl]-N-[(1S)-1-phenylpropyl]piperidine-4-carboxamide
CID 93486857
1-[(3-chlorophenyl)methylsulfonyl]-N-[(1R)-1-(3,4-diethoxyphenyl)ethyl]piperidine-4-carboxamide
CID 94016374
1-[(3-bromophenyl)methylsulfonyl]-N-[(1S)-1-(4-methoxyphenyl)propyl]piperidine-4-carboxamide
CID 28635610
1-[(3-chlorophenyl)methyl]-N-[1-(4-methylsulfonylphenyl)propyl]piperidine-4-carboxamide
CID 46766881
1-[(3-chlorophenyl)methylsulfonyl]-N-(2-ethylsulfanylphenyl)piperidine-4-carboxamide
CID 92671692
N-(3-methyl-1-phenylbutyl)-1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carboxamide
CID 46772832
N-(3-chloro-2-methylphenyl)-1-[(3-chlorophenyl)methylsulfonyl]piperidine-4-carboxamide
CID 92642542

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methylsulfonyl]-N-[(1S)-1-(4-methylphenyl)propyl]piperidine-4-carboxamide?
The IUPAC name of 1-[(3-chlorophenyl)methylsulfonyl]-N-[(1S)-1-(4-methylphenyl)propyl]piperidine-4-carboxamide (CID 94015750) is 1-[(3-chlorophenyl)methylsulfonyl]-N-[(1S)-1-(4-methylphenyl)propyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[(3-chlorophenyl)methylsulfonyl]-N-[(1S)-1-(4-methylphenyl)propyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[(3-chlorophenyl)methylsulfonyl]-N-[(1S)-1-(4-methylphenyl)propyl]piperidine-4-carboxamide is CC[C@H](NC(=O)C1CCN(S(=O)(=O)Cc2cccc(Cl)c2)CC1)c1ccc(C)cc1.
What is the InChIKey of 1-[(3-chlorophenyl)methylsulfonyl]-N-[(1S)-1-(4-methylphenyl)propyl]piperidine-4-carboxamide?
The InChIKey is JDHFWPUOBAZYPQ-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H29ClN2O3S/c1-3-22(19-9-7-17(2)8-10-19)25-23(27)20-11-13-26(14-12-20)30(28,29)16-18-5-4-6-21(24)15-18/h4-10,15,20,22H,3,11-14,16H2,1-2H3,(H,25,27)/t22-/m0/s1.
What are the key properties of 1-[(3-chlorophenyl)methylsulfonyl]-N-[(1S)-1-(4-methylphenyl)propyl]piperidine-4-carboxamide?
1-[(3-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-[(3-chlorophenyl)methylsulfonyl]-N-[(1S)-1-(4-methylphenyl)propyl]piperidine-4-carboxamide is sourced from PubChem (CID 94015750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).