1-[(2-chlorophenyl)methylsulfonyl]-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]piperidine-4-carboxamide

C23H29ClN2O3S — CID 99131182

IUPAC1-[(2-chlorophenyl)methylsulfonyl]-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]piperidine-4-carboxamide
SMILESCc1ccc(C)c([C@H](C)NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3Cl)CC2)c1
InChIInChI=1S/C23H29ClN2O3S/c1-16-8-9-17(2)21(14-16)18(3)25-23(27)19-10-12-26(13-11-19)30(28,29)15-20-6-4-5-7-22(20)24/h4-9,14,18-19H,10-13,15H2,1-3H3,(H,25,27)/t18-/m0/s1
InChIKeyJZHGKRALGFPSLT-SFHVURJKSA-N
MW449.02 g/mol
LogP4.38
Rot. Bonds6

About 1-[(2-chlorophenyl)methylsulfonyl]-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]piperidine-4-carboxamide

1-[(2-chlorophenyl)methylsulfonyl]-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]piperidine-4-carboxamide (PubChem CID 99131182) 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-(2,5-dimethylphenyl)ethyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methylsulfonyl]-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]piperidine-4-carboxamide
PubChem CID99131182
Molecular FormulaC23H29ClN2O3S
Molecular Weight449.02 g/mol
Exact Mass448.16
IUPAC Name1-[(2-chlorophenyl)methylsulfonyl]-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]piperidine-4-carboxamide
SMILESCc1ccc(C)c([C@H](C)NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3Cl)CC2)c1
InChIInChI=1S/C23H29ClN2O3S/c1-16-8-9-17(2)21(14-16)18(3)25-23(27)19-10-12-26(13-11-19)30(28,29)15-20-6-4-5-7-22(20)24/h4-9,14,18-19H,10-13,15H2,1-3H3,(H,25,27)/t18-/m0/s1
InChIKeyJZHGKRALGFPSLT-SFHVURJKSA-N
XLogP4.38
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.02
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2-chloro-6-fluorophenyl)methylsulfonyl]-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]piperidine-4-carboxamide
CID 30380253
1-[(2-chlorophenyl)methylsulfonyl]-N-[(1R)-1-phenylethyl]piperidine-4-carboxamide
CID 92802369
1-[(4-bromophenyl)methylsulfonyl]-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]piperidine-4-carboxamide
CID 92677078
1-[(2-chlorophenyl)methylsulfonyl]-N-[(1S)-1-(4-methylphenyl)propyl]piperidine-4-carboxamide
CID 94012854
1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[1-(2,4-dimethylphenyl)ethyl]piperidine-4-carboxamide
CID 43916436
1-[(2-methylphenyl)methylsulfonyl]-N-[(1S)-1-phenylethyl]piperidine-4-carboxamide
CID 92802456
N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carboxamide
CID 28565359
1-[(2-chlorophenyl)methylsulfonyl]-N-[3-(3-methylphenyl)propyl]piperidine-4-carboxamide
CID 46771864
N-[(2S)-butan-2-yl]-1-[(2-methylphenyl)methylsulfonyl]piperidine-4-carboxamide
CID 92802448
1-[(4-bromophenyl)methylsulfonyl]-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]piperidine-4-carboxamide
CID 92674415
2-(2-chlorophenyl)-N-[1-(2,5-dimethylphenyl)ethyl]acetamide
CID 17327434
1-[(2-chlorophenyl)methylsulfonyl]-N-[1-(4-methoxy-3-methylphenyl)propyl]piperidine-4-carboxamide
CID 133184823

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methylsulfonyl]-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]piperidine-4-carboxamide?
The IUPAC name of 1-[(2-chlorophenyl)methylsulfonyl]-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]piperidine-4-carboxamide (CID 99131182) is 1-[(2-chlorophenyl)methylsulfonyl]-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[(2-chlorophenyl)methylsulfonyl]-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[(2-chlorophenyl)methylsulfonyl]-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]piperidine-4-carboxamide is Cc1ccc(C)c([C@H](C)NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3Cl)CC2)c1.
What is the InChIKey of 1-[(2-chlorophenyl)methylsulfonyl]-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]piperidine-4-carboxamide?
The InChIKey is JZHGKRALGFPSLT-SFHVURJKSA-N. The full InChI is InChI=1S/C23H29ClN2O3S/c1-16-8-9-17(2)21(14-16)18(3)25-23(27)19-10-12-26(13-11-19)30(28,29)15-20-6-4-5-7-22(20)24/h4-9,14,18-19H,10-13,15H2,1-3H3,(H,25,27)/t18-/m0/s1.
What are the key properties of 1-[(2-chlorophenyl)methylsulfonyl]-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]piperidine-4-carboxamide?
1-[(2-chlorophenyl)methylsulfonyl]-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]piperidine-4-carboxamide has a molecular weight of 449.02 g/mol, XLogP of 4.38, 6 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-(2,5-dimethylphenyl)ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 99131182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).