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

C27H28Cl2N2O3S — CID 94864635

IUPAC(3R)-1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[(R)-(2-methylphenyl)-phenylmethyl]piperidine-3-carboxamide
SMILESCc1ccccc1[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)C1)c1ccccc1
InChIInChI=1S/C27H28Cl2N2O3S/c1-19-8-5-6-12-23(19)26(21-9-3-2-4-10-21)30-27(32)22-11-7-15-31(17-22)35(33,34)18-20-13-14-24(28)25(29)16-20/h2-6,8-10,12-14,16,22,26H,7,11,15,17-18H2,1H3,(H,30,32)/t22-,26-/m1/s1
InChIKeyIEGUJEJPKCPMGL-ATIYNZHBSA-N
MW531.51 g/mol
LogP5.75
Rot. Bonds7

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

(3R)-1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[(R)-(2-methylphenyl)-phenylmethyl]piperidine-3-carboxamide (PubChem CID 94864635) has the molecular formula C27H28Cl2N2O3S and a molecular weight of 531.51 g/mol. Its IUPAC name is (3R)-1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[(R)-(2-methylphenyl)-phenylmethyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[(R)-(2-methylphenyl)-phenylmethyl]piperidine-3-carboxamide
PubChem CID94864635
Molecular FormulaC27H28Cl2N2O3S
Molecular Weight531.51 g/mol
Exact Mass530.12
IUPAC Name(3R)-1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[(R)-(2-methylphenyl)-phenylmethyl]piperidine-3-carboxamide
SMILESCc1ccccc1[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)C1)c1ccccc1
InChIInChI=1S/C27H28Cl2N2O3S/c1-19-8-5-6-12-23(19)26(21-9-3-2-4-10-21)30-27(32)22-11-7-15-31(17-22)35(33,34)18-20-13-14-24(28)25(29)16-20/h2-6,8-10,12-14,16,22,26H,7,11,15,17-18H2,1H3,(H,30,32)/t22-,26-/m1/s1
InChIKeyIEGUJEJPKCPMGL-ATIYNZHBSA-N
XLogP5.75
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.51
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[1-(2,4-dimethylphenyl)ethyl]piperidine-3-carboxamide
CID 53282828
(3R)-1-(dimethylsulfamoyl)-N-[(S)-(2-methylphenyl)-phenylmethyl]piperidine-3-carboxamide
CID 92673525
1-[(3-methylphenyl)methylsulfonyl]-N-[(2-methylphenyl)-phenylmethyl]piperidine-4-carboxamide
CID 43916659
(3S)-1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[(1R)-1-(4-ethoxyphenyl)ethyl]piperidine-3-carboxamide
CID 92674116
(3R)-1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]piperidine-3-carboxamide
CID 28579799
(3S)-1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]piperidine-3-carboxamide
CID 125087730
1-[(3,4-dichlorophenyl)methylsulfonyl]-N-(6-methyl-2-pyridinyl)piperidine-3-carboxamide
CID 56581953
(3R)-1-[(3-chlorophenyl)methylsulfonyl]-N-propan-2-ylpiperidine-3-carboxamide
CID 92641652
N-[2-(2-chlorophenoxy)ethyl]-1-[(3,4-dichlorophenyl)methylsulfonyl]piperidine-3-carboxamide
CID 133164333
(3R)-1-[(3-chlorophenyl)methylsulfonyl]-N-[(2R)-4-phenylbutan-2-yl]piperidine-3-carboxamide
CID 92641829
(3S)-1-[(4-chlorophenyl)methylsulfonyl]-N-(2,6-dimethylphenyl)piperidine-3-carboxamide
CID 92641894
(3R)-1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[4-(diethylsulfamoyl)phenyl]piperidine-3-carboxamide
CID 98054329

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[(R)-(2-methylphenyl)-phenylmethyl]piperidine-3-carboxamide?
The IUPAC name of (3R)-1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[(R)-(2-methylphenyl)-phenylmethyl]piperidine-3-carboxamide (CID 94864635) is (3R)-1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[(R)-(2-methylphenyl)-phenylmethyl]piperidine-3-carboxamide.
What is the SMILES notation for (3R)-1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[(R)-(2-methylphenyl)-phenylmethyl]piperidine-3-carboxamide?
The canonical SMILES for (3R)-1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[(R)-(2-methylphenyl)-phenylmethyl]piperidine-3-carboxamide is Cc1ccccc1[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)C1)c1ccccc1.
What is the InChIKey of (3R)-1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[(R)-(2-methylphenyl)-phenylmethyl]piperidine-3-carboxamide?
The InChIKey is IEGUJEJPKCPMGL-ATIYNZHBSA-N. The full InChI is InChI=1S/C27H28Cl2N2O3S/c1-19-8-5-6-12-23(19)26(21-9-3-2-4-10-21)30-27(32)22-11-7-15-31(17-22)35(33,34)18-20-13-14-24(28)25(29)16-20/h2-6,8-10,12-14,16,22,26H,7,11,15,17-18H2,1H3,(H,30,32)/t22-,26-/m1/s1.
What are the key properties of (3R)-1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[(R)-(2-methylphenyl)-phenylmethyl]piperidine-3-carboxamide?
(3R)-1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[(R)-(2-methylphenyl)-phenylmethyl]piperidine-3-carboxamide has a molecular weight of 531.51 g/mol, XLogP of 5.75, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[(R)-(2-methylphenyl)-phenylmethyl]piperidine-3-carboxamide is sourced from PubChem (CID 94864635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).