(3S)-1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[(1R)-1-(4-ethoxyphenyl)ethyl]piperidine-3-carboxamide

C23H28Cl2N2O4S — CID 92674116

IUPAC(3S)-1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[(1R)-1-(4-ethoxyphenyl)ethyl]piperidine-3-carboxamide
SMILESCCOc1ccc([C@@H](C)NC(=O)[C@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)C2)cc1
InChIInChI=1S/C23H28Cl2N2O4S/c1-3-31-20-9-7-18(8-10-20)16(2)26-23(28)19-5-4-12-27(14-19)32(29,30)15-17-6-11-21(24)22(25)13-17/h6-11,13,16,19H,3-5,12,14-15H2,1-2H3,(H,26,28)/t16-,19+/m1/s1
InChIKeyKOQJMLQTWJSZRJ-APWZRJJASA-N
MW499.46 g/mol
LogP4.81
Rot. Bonds8

About (3S)-1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[(1R)-1-(4-ethoxyphenyl)ethyl]piperidine-3-carboxamide

(3S)-1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[(1R)-1-(4-ethoxyphenyl)ethyl]piperidine-3-carboxamide (PubChem CID 92674116) has the molecular formula C23H28Cl2N2O4S and a molecular weight of 499.46 g/mol. Its IUPAC name is (3S)-1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[(1R)-1-(4-ethoxyphenyl)ethyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[(1R)-1-(4-ethoxyphenyl)ethyl]piperidine-3-carboxamide
PubChem CID92674116
Molecular FormulaC23H28Cl2N2O4S
Molecular Weight499.46 g/mol
Exact Mass498.11
IUPAC Name(3S)-1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[(1R)-1-(4-ethoxyphenyl)ethyl]piperidine-3-carboxamide
SMILESCCOc1ccc([C@@H](C)NC(=O)[C@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)C2)cc1
InChIInChI=1S/C23H28Cl2N2O4S/c1-3-31-20-9-7-18(8-10-20)16(2)26-23(28)19-5-4-12-27(14-19)32(29,30)15-17-6-11-21(24)22(25)13-17/h6-11,13,16,19H,3-5,12,14-15H2,1-2H3,(H,26,28)/t16-,19+/m1/s1
InChIKeyKOQJMLQTWJSZRJ-APWZRJJASA-N
XLogP4.81
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.46
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]piperidine-3-carboxamide
CID 28579799
1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[1-(2,4-dimethylphenyl)ethyl]piperidine-3-carboxamide
CID 53282828
(3R)-1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]piperidine-3-carboxamide
CID 98055283
1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[1-(4-ethylphenyl)ethyl]piperidine-4-carboxamide
CID 133201697
(3S)-1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]piperidine-3-carboxamide
CID 125087730
(3S)-N-[(1S)-1-(4-ethylphenyl)ethyl]-1-ethylsulfonylpiperidine-3-carboxamide
CID 94782531
(3R)-1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[(R)-(2-methylphenyl)-phenylmethyl]piperidine-3-carboxamide
CID 94864635
(3S)-1-[(3-chlorophenyl)methylsulfonyl]-N-[(1R)-1-(4-fluorophenyl)ethyl]piperidine-3-carboxamide
CID 124561555
(3R)-1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[(1S)-1-(4-methylphenyl)ethyl]piperidine-3-carboxamide
CID 28635944
(3S)-1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[(1R)-1-(4-methylphenyl)ethyl]piperidine-3-carboxamide
CID 28635945
(3R)-1-(5-chloro-2-ethoxyphenyl)sulfonyl-N-[(1R)-1-(4-methoxyphenyl)ethyl]piperidine-3-carboxamide
CID 125049728
1-[(2,4-dichlorophenyl)methylsulfonyl]-N-[1-(4-methylphenyl)ethyl]piperidine-3-carboxamide
CID 53282722

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[(1R)-1-(4-ethoxyphenyl)ethyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[(1R)-1-(4-ethoxyphenyl)ethyl]piperidine-3-carboxamide (CID 92674116) is (3S)-1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[(1R)-1-(4-ethoxyphenyl)ethyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[(1R)-1-(4-ethoxyphenyl)ethyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[(1R)-1-(4-ethoxyphenyl)ethyl]piperidine-3-carboxamide is CCOc1ccc([C@@H](C)NC(=O)[C@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)C2)cc1.
What is the InChIKey of (3S)-1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[(1R)-1-(4-ethoxyphenyl)ethyl]piperidine-3-carboxamide?
The InChIKey is KOQJMLQTWJSZRJ-APWZRJJASA-N. The full InChI is InChI=1S/C23H28Cl2N2O4S/c1-3-31-20-9-7-18(8-10-20)16(2)26-23(28)19-5-4-12-27(14-19)32(29,30)15-17-6-11-21(24)22(25)13-17/h6-11,13,16,19H,3-5,12,14-15H2,1-2H3,(H,26,28)/t16-,19+/m1/s1.
What are the key properties of (3S)-1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[(1R)-1-(4-ethoxyphenyl)ethyl]piperidine-3-carboxamide?
(3S)-1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[(1R)-1-(4-ethoxyphenyl)ethyl]piperidine-3-carboxamide has a molecular weight of 499.46 g/mol, XLogP of 4.81, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[(1R)-1-(4-ethoxyphenyl)ethyl]piperidine-3-carboxamide is sourced from PubChem (CID 92674116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).