1-[(4-chlorophenyl)methylsulfonyl]-N-[2-(2-methoxyethylcarbamoyl)phenyl]piperidine-4-carboxamide

C23H28ClN3O5S — CID 92642602

IUPAC1-[(4-chlorophenyl)methylsulfonyl]-N-[2-(2-methoxyethylcarbamoyl)phenyl]piperidine-4-carboxamide
SMILESCOCCNC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C23H28ClN3O5S/c1-32-15-12-25-23(29)20-4-2-3-5-21(20)26-22(28)18-10-13-27(14-11-18)33(30,31)16-17-6-8-19(24)9-7-17/h2-9,18H,10-16H2,1H3,(H,25,29)(H,26,28)
InChIKeyUVAXKWBOCRQYSL-UHFFFAOYSA-N
MW494.01 g/mol
LogP2.90
Rot. Bonds9

About 1-[(4-chlorophenyl)methylsulfonyl]-N-[2-(2-methoxyethylcarbamoyl)phenyl]piperidine-4-carboxamide

1-[(4-chlorophenyl)methylsulfonyl]-N-[2-(2-methoxyethylcarbamoyl)phenyl]piperidine-4-carboxamide (PubChem CID 92642602) has the molecular formula C23H28ClN3O5S and a molecular weight of 494.01 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methylsulfonyl]-N-[2-(2-methoxyethylcarbamoyl)phenyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methylsulfonyl]-N-[2-(2-methoxyethylcarbamoyl)phenyl]piperidine-4-carboxamide
PubChem CID92642602
Molecular FormulaC23H28ClN3O5S
Molecular Weight494.01 g/mol
Exact Mass493.14
IUPAC Name1-[(4-chlorophenyl)methylsulfonyl]-N-[2-(2-methoxyethylcarbamoyl)phenyl]piperidine-4-carboxamide
SMILESCOCCNC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C23H28ClN3O5S/c1-32-15-12-25-23(29)20-4-2-3-5-21(20)26-22(28)18-10-13-27(14-11-18)33(30,31)16-17-6-8-19(24)9-7-17/h2-9,18H,10-16H2,1H3,(H,25,29)(H,26,28)
InChIKeyUVAXKWBOCRQYSL-UHFFFAOYSA-N
XLogP2.90
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.01
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-(3-methoxypropylcarbamoyl)phenyl]-1-[(4-methylphenyl)methylsulfonyl]piperidine-4-carboxamide
CID 92642478
N-(2-methoxyethyl)-2-[[4-(piperidin-1-ylsulfonylmethyl)benzoyl]amino]benzamide
CID 99960058
1-ethylsulfonyl-N-[2-(2-methoxyethylcarbamoyl)phenyl]piperidine-3-carboxamide
CID 132660688
methyl 2-[[(3S)-1-[(4-chlorophenyl)methylsulfonyl]piperidine-3-carbonyl]amino]benzoate
CID 92641920
1-[(4-bromophenyl)methylsulfonyl]-N-(2-methoxyethyl)piperidine-4-carboxamide
CID 53283935
N-[2-(2-methoxyethylcarbamoyl)phenyl]-1-methylsulfonylpiperidine-3-carboxamide
CID 132657722
1-[(3-bromophenyl)methylsulfonyl]-N-[2-[[(2R)-butan-2-yl]carbamoyl]phenyl]piperidine-4-carboxamide
CID 99939801
methyl 2-[[1-(4-chlorophenyl)sulfonylpiperidine-4-carbonyl]amino]benzoate
CID 1326683
(3S)-N-[2-(2-methoxyethylcarbamoyl)phenyl]-1-methylpiperidine-3-carboxamide
CID 99970188
N-[2-(benzylcarbamoyl)phenyl]-1-[(4-chlorophenyl)methyl]piperidine-4-carboxamide
CID 45013822
N-(3-chloro-4-methylphenyl)-1-[(4-chlorophenyl)methylsulfonyl]piperidine-4-carboxamide
CID 92642585
1-[(4-bromophenyl)methylsulfonyl]-N-(5-chloro-2-methylphenyl)piperidine-4-carboxamide
CID 92676894

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methylsulfonyl]-N-[2-(2-methoxyethylcarbamoyl)phenyl]piperidine-4-carboxamide?
The IUPAC name of 1-[(4-chlorophenyl)methylsulfonyl]-N-[2-(2-methoxyethylcarbamoyl)phenyl]piperidine-4-carboxamide (CID 92642602) is 1-[(4-chlorophenyl)methylsulfonyl]-N-[2-(2-methoxyethylcarbamoyl)phenyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[(4-chlorophenyl)methylsulfonyl]-N-[2-(2-methoxyethylcarbamoyl)phenyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[(4-chlorophenyl)methylsulfonyl]-N-[2-(2-methoxyethylcarbamoyl)phenyl]piperidine-4-carboxamide is COCCNC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[(4-chlorophenyl)methylsulfonyl]-N-[2-(2-methoxyethylcarbamoyl)phenyl]piperidine-4-carboxamide?
The InChIKey is UVAXKWBOCRQYSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3O5S/c1-32-15-12-25-23(29)20-4-2-3-5-21(20)26-22(28)18-10-13-27(14-11-18)33(30,31)16-17-6-8-19(24)9-7-17/h2-9,18H,10-16H2,1H3,(H,25,29)(H,26,28).
What are the key properties of 1-[(4-chlorophenyl)methylsulfonyl]-N-[2-(2-methoxyethylcarbamoyl)phenyl]piperidine-4-carboxamide?
1-[(4-chlorophenyl)methylsulfonyl]-N-[2-(2-methoxyethylcarbamoyl)phenyl]piperidine-4-carboxamide has a molecular weight of 494.01 g/mol, XLogP of 2.90, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methylsulfonyl]-N-[2-(2-methoxyethylcarbamoyl)phenyl]piperidine-4-carboxamide is sourced from PubChem (CID 92642602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).