1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[1-(2,4-dimethylphenyl)ethyl]piperidine-3-carboxamide

C23H28Cl2N2O3S — CID 53282828

IUPAC1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[1-(2,4-dimethylphenyl)ethyl]piperidine-3-carboxamide
SMILESCc1ccc(C(C)NC(=O)C2CCCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)C2)c(C)c1
InChIInChI=1S/C23H28Cl2N2O3S/c1-15-6-8-20(16(2)11-15)17(3)26-23(28)19-5-4-10-27(13-19)31(29,30)14-18-7-9-21(24)22(25)12-18/h6-9,11-12,17,19H,4-5,10,13-14H2,1-3H3,(H,26,28)
InChIKeyQRZYHSVEUHWURA-UHFFFAOYSA-N
MW483.46 g/mol
LogP5.03
Rot. Bonds6

About 1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[1-(2,4-dimethylphenyl)ethyl]piperidine-3-carboxamide

1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[1-(2,4-dimethylphenyl)ethyl]piperidine-3-carboxamide (PubChem CID 53282828) has the molecular formula C23H28Cl2N2O3S and a molecular weight of 483.46 g/mol. Its IUPAC name is 1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[1-(2,4-dimethylphenyl)ethyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[1-(2,4-dimethylphenyl)ethyl]piperidine-3-carboxamide
PubChem CID53282828
Molecular FormulaC23H28Cl2N2O3S
Molecular Weight483.46 g/mol
Exact Mass482.12
IUPAC Name1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[1-(2,4-dimethylphenyl)ethyl]piperidine-3-carboxamide
SMILESCc1ccc(C(C)NC(=O)C2CCCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)C2)c(C)c1
InChIInChI=1S/C23H28Cl2N2O3S/c1-15-6-8-20(16(2)11-15)17(3)26-23(28)19-5-4-10-27(13-19)31(29,30)14-18-7-9-21(24)22(25)12-18/h6-9,11-12,17,19H,4-5,10,13-14H2,1-3H3,(H,26,28)
InChIKeyQRZYHSVEUHWURA-UHFFFAOYSA-N
XLogP5.03
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.46
LogP ≤ 55.03
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-4-carboxamide
CID 43916436
(3S)-1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[(1R)-1-(4-ethoxyphenyl)ethyl]piperidine-3-carboxamide
CID 92674116
(3R)-1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[(R)-(2-methylphenyl)-phenylmethyl]piperidine-3-carboxamide
CID 94864635
(3R)-1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]piperidine-3-carboxamide
CID 28579799
(3S)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 38012103
(3R)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]-1-(dimethylsulfamoyl)piperidine-3-carboxamide
CID 93488028
N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carboxamide
CID 28565359
1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide
CID 133210379
1-[(4-bromophenyl)methylsulfonyl]-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]piperidine-4-carboxamide
CID 92674415
(3S)-1-ethylsulfonyl-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]piperidine-3-carboxamide
CID 30401682
(3R)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-1-methylpiperidine-3-carboxamide
CID 95396939
(3R)-1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[(1S)-1-(4-methylphenyl)ethyl]piperidine-3-carboxamide
CID 28635944

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[1-(2,4-dimethylphenyl)ethyl]piperidine-3-carboxamide?
The IUPAC name of 1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[1-(2,4-dimethylphenyl)ethyl]piperidine-3-carboxamide (CID 53282828) is 1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[1-(2,4-dimethylphenyl)ethyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[1-(2,4-dimethylphenyl)ethyl]piperidine-3-carboxamide?
The canonical SMILES for 1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[1-(2,4-dimethylphenyl)ethyl]piperidine-3-carboxamide is Cc1ccc(C(C)NC(=O)C2CCCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)C2)c(C)c1.
What is the InChIKey of 1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[1-(2,4-dimethylphenyl)ethyl]piperidine-3-carboxamide?
The InChIKey is QRZYHSVEUHWURA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28Cl2N2O3S/c1-15-6-8-20(16(2)11-15)17(3)26-23(28)19-5-4-10-27(13-19)31(29,30)14-18-7-9-21(24)22(25)12-18/h6-9,11-12,17,19H,4-5,10,13-14H2,1-3H3,(H,26,28).
What are the key properties of 1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[1-(2,4-dimethylphenyl)ethyl]piperidine-3-carboxamide?
1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[1-(2,4-dimethylphenyl)ethyl]piperidine-3-carboxamide has a molecular weight of 483.46 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[1-(2,4-dimethylphenyl)ethyl]piperidine-3-carboxamide is sourced from PubChem (CID 53282828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).