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

C23H28Cl2N2O5S — CID 28579799

IUPAC(3R)-1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]piperidine-3-carboxamide
SMILESCOc1ccc([C@@H](C)NC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)C2)cc1OC
InChIInChI=1S/C23H28Cl2N2O5S/c1-15(17-7-9-21(31-2)22(12-17)32-3)26-23(28)18-5-4-10-27(13-18)33(29,30)14-16-6-8-19(24)20(25)11-16/h6-9,11-12,15,18H,4-5,10,13-14H2,1-3H3,(H,26,28)/t15-,18-/m1/s1
InChIKeyNAESFRDWGMJYML-CRAIPNDOSA-N
MW515.46 g/mol
LogP4.43
Rot. Bonds8

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

(3R)-1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]piperidine-3-carboxamide (PubChem CID 28579799) has the molecular formula C23H28Cl2N2O5S and a molecular weight of 515.46 g/mol. Its IUPAC name is (3R)-1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]piperidine-3-carboxamide
PubChem CID28579799
Molecular FormulaC23H28Cl2N2O5S
Molecular Weight515.46 g/mol
Exact Mass514.11
IUPAC Name(3R)-1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]piperidine-3-carboxamide
SMILESCOc1ccc([C@@H](C)NC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)C2)cc1OC
InChIInChI=1S/C23H28Cl2N2O5S/c1-15(17-7-9-21(31-2)22(12-17)32-3)26-23(28)18-5-4-10-27(13-18)33(29,30)14-16-6-8-19(24)20(25)11-16/h6-9,11-12,15,18H,4-5,10,13-14H2,1-3H3,(H,26,28)/t15-,18-/m1/s1
InChIKeyNAESFRDWGMJYML-CRAIPNDOSA-N
XLogP4.43
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.46
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[(1R)-1-(4-ethoxyphenyl)ethyl]piperidine-3-carboxamide
CID 92674116
1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[1-(2,4-dimethylphenyl)ethyl]piperidine-3-carboxamide
CID 53282828
(3S)-1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]piperidine-3-carboxamide
CID 125087730
N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-1-[(4-methylphenyl)methylsulfonyl]piperidine-4-carboxamide
CID 92675014
1-[(4-chlorophenyl)methylsulfonyl]-N-[1-(2-methoxyphenyl)ethyl]piperidine-3-carboxamide
CID 133161828
(3S)-N-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-1-ethylsulfonylpiperidine-3-carboxamide
CID 125042906
N-[1-(4-chlorophenyl)ethyl]-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 133163361
(3S)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 94019231
1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[1-(4-ethylphenyl)ethyl]piperidine-4-carboxamide
CID 133201697
(3R)-1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[(R)-(2-methylphenyl)-phenylmethyl]piperidine-3-carboxamide
CID 94864635
(3S)-1-[(3-chlorophenyl)methylsulfonyl]-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperidine-3-carboxamide
CID 125063260
(3S)-1-[(3-chlorophenyl)methylsulfonyl]-N-[(1R)-1-(4-fluorophenyl)ethyl]piperidine-3-carboxamide
CID 124561555

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]piperidine-3-carboxamide?
The IUPAC name of (3R)-1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]piperidine-3-carboxamide (CID 28579799) is (3R)-1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]piperidine-3-carboxamide.
What is the SMILES notation for (3R)-1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]piperidine-3-carboxamide?
The canonical SMILES for (3R)-1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]piperidine-3-carboxamide is COc1ccc([C@@H](C)NC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)C2)cc1OC.
What is the InChIKey of (3R)-1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]piperidine-3-carboxamide?
The InChIKey is NAESFRDWGMJYML-CRAIPNDOSA-N. The full InChI is InChI=1S/C23H28Cl2N2O5S/c1-15(17-7-9-21(31-2)22(12-17)32-3)26-23(28)18-5-4-10-27(13-18)33(29,30)14-16-6-8-19(24)20(25)11-16/h6-9,11-12,15,18H,4-5,10,13-14H2,1-3H3,(H,26,28)/t15-,18-/m1/s1.
What are the key properties of (3R)-1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]piperidine-3-carboxamide?
(3R)-1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]piperidine-3-carboxamide has a molecular weight of 515.46 g/mol, XLogP of 4.43, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]piperidine-3-carboxamide is sourced from PubChem (CID 28579799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).