(3S)-1-[(2,4-dichlorophenyl)methylsulfonyl]-N-[(1R)-1-(4-methylphenyl)propyl]piperidine-3-carboxamide

C23H28Cl2N2O3S — CID 99130957

IUPAC(3S)-1-[(2,4-dichlorophenyl)methylsulfonyl]-N-[(1R)-1-(4-methylphenyl)propyl]piperidine-3-carboxamide
SMILESCC[C@@H](NC(=O)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)C1)c1ccc(C)cc1
InChIInChI=1S/C23H28Cl2N2O3S/c1-3-22(17-8-6-16(2)7-9-17)26-23(28)18-5-4-12-27(14-18)31(29,30)15-19-10-11-20(24)13-21(19)25/h6-11,13,18,22H,3-5,12,14-15H2,1-2H3,(H,26,28)/t18-,22+/m0/s1
InChIKeyXPFGYICCMOIWQR-PGRDOPGGSA-N
MW483.46 g/mol
LogP5.11
Rot. Bonds7

About (3S)-1-[(2,4-dichlorophenyl)methylsulfonyl]-N-[(1R)-1-(4-methylphenyl)propyl]piperidine-3-carboxamide

(3S)-1-[(2,4-dichlorophenyl)methylsulfonyl]-N-[(1R)-1-(4-methylphenyl)propyl]piperidine-3-carboxamide (PubChem CID 99130957) has the molecular formula C23H28Cl2N2O3S and a molecular weight of 483.46 g/mol. Its IUPAC name is (3S)-1-[(2,4-dichlorophenyl)methylsulfonyl]-N-[(1R)-1-(4-methylphenyl)propyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[(2,4-dichlorophenyl)methylsulfonyl]-N-[(1R)-1-(4-methylphenyl)propyl]piperidine-3-carboxamide
PubChem CID99130957
Molecular FormulaC23H28Cl2N2O3S
Molecular Weight483.46 g/mol
Exact Mass482.12
IUPAC Name(3S)-1-[(2,4-dichlorophenyl)methylsulfonyl]-N-[(1R)-1-(4-methylphenyl)propyl]piperidine-3-carboxamide
SMILESCC[C@@H](NC(=O)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)C1)c1ccc(C)cc1
InChIInChI=1S/C23H28Cl2N2O3S/c1-3-22(17-8-6-16(2)7-9-17)26-23(28)18-5-4-12-27(14-18)31(29,30)15-19-10-11-20(24)13-21(19)25/h6-11,13,18,22H,3-5,12,14-15H2,1-2H3,(H,26,28)/t18-,22+/m0/s1
InChIKeyXPFGYICCMOIWQR-PGRDOPGGSA-N
XLogP5.11
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.46
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2,4-dichlorophenyl)methylsulfonyl]-N-[1-(4-methylphenyl)ethyl]piperidine-3-carboxamide
CID 53282722
(3S)-1-[(2,4-dichlorophenyl)methylsulfonyl]-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]piperidine-3-carboxamide
CID 125088254
1-ethylsulfonyl-N-[1-(4-methylphenyl)propyl]piperidine-3-carboxamide
CID 50946502
(3R)-1-ethylsulfonyl-N-[(1R)-1-(4-methylphenyl)propyl]piperidine-3-carboxamide
CID 95118826
(3S)-1-[(2,4-dichlorophenyl)methylsulfonyl]-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]piperidine-3-carboxamide
CID 125064514
1-[(2-chlorophenyl)methylsulfonyl]-N-[(1S)-1-(4-methylphenyl)propyl]piperidine-4-carboxamide
CID 94012854
1-(dimethylsulfamoyl)-N-[1-(4-methylphenyl)propyl]piperidine-3-carboxamide
CID 43876701
(3S)-1-[(4-chlorophenyl)methylsulfonyl]-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]piperidine-3-carboxamide
CID 125086257
(3S)-1-ethylsulfonyl-N-[(1S)-1-(4-methylsulfonylphenyl)propyl]piperidine-3-carboxamide
CID 125042948
N-[1-(4-methylphenyl)propyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 43909641
1-[(3-chlorophenyl)methylsulfonyl]-N-[(1S)-1-(4-methylphenyl)propyl]piperidine-4-carboxamide
CID 94015750
(3R)-1-(4-chlorophenyl)sulfonyl-N-[(1S)-1-(3,4-dimethylphenyl)propyl]piperidine-3-carboxamide
CID 100676462

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2,4-dichlorophenyl)methylsulfonyl]-N-[(1R)-1-(4-methylphenyl)propyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-[(2,4-dichlorophenyl)methylsulfonyl]-N-[(1R)-1-(4-methylphenyl)propyl]piperidine-3-carboxamide (CID 99130957) is (3S)-1-[(2,4-dichlorophenyl)methylsulfonyl]-N-[(1R)-1-(4-methylphenyl)propyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[(2,4-dichlorophenyl)methylsulfonyl]-N-[(1R)-1-(4-methylphenyl)propyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[(2,4-dichlorophenyl)methylsulfonyl]-N-[(1R)-1-(4-methylphenyl)propyl]piperidine-3-carboxamide is CC[C@@H](NC(=O)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)C1)c1ccc(C)cc1.
What is the InChIKey of (3S)-1-[(2,4-dichlorophenyl)methylsulfonyl]-N-[(1R)-1-(4-methylphenyl)propyl]piperidine-3-carboxamide?
The InChIKey is XPFGYICCMOIWQR-PGRDOPGGSA-N. The full InChI is InChI=1S/C23H28Cl2N2O3S/c1-3-22(17-8-6-16(2)7-9-17)26-23(28)18-5-4-12-27(14-18)31(29,30)15-19-10-11-20(24)13-21(19)25/h6-11,13,18,22H,3-5,12,14-15H2,1-2H3,(H,26,28)/t18-,22+/m0/s1.
What are the key properties of (3S)-1-[(2,4-dichlorophenyl)methylsulfonyl]-N-[(1R)-1-(4-methylphenyl)propyl]piperidine-3-carboxamide?
(3S)-1-[(2,4-dichlorophenyl)methylsulfonyl]-N-[(1R)-1-(4-methylphenyl)propyl]piperidine-3-carboxamide has a molecular weight of 483.46 g/mol, XLogP of 5.11, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(2,4-dichlorophenyl)methylsulfonyl]-N-[(1R)-1-(4-methylphenyl)propyl]piperidine-3-carboxamide is sourced from PubChem (CID 99130957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).