1-[(2-chlorophenyl)methylsulfonyl]-N-[3-(3-methylphenyl)propyl]piperidine-4-carboxamide

C23H29ClN2O3S — CID 46771864

IUPAC1-[(2-chlorophenyl)methylsulfonyl]-N-[3-(3-methylphenyl)propyl]piperidine-4-carboxamide
SMILESCc1cccc(CCCNC(=O)C2CCN(S(=O)(=O)Cc3ccccc3Cl)CC2)c1
InChIInChI=1S/C23H29ClN2O3S/c1-18-6-4-7-19(16-18)8-5-13-25-23(27)20-11-14-26(15-12-20)30(28,29)17-21-9-2-3-10-22(21)24/h2-4,6-7,9-10,16,20H,5,8,11-15,17H2,1H3,(H,25,27)
InChIKeyJTNVSJKMKCROEL-UHFFFAOYSA-N
MW449.02 g/mol
LogP3.94
Rot. Bonds8

About 1-[(2-chlorophenyl)methylsulfonyl]-N-[3-(3-methylphenyl)propyl]piperidine-4-carboxamide

1-[(2-chlorophenyl)methylsulfonyl]-N-[3-(3-methylphenyl)propyl]piperidine-4-carboxamide (PubChem CID 46771864) has the molecular formula C23H29ClN2O3S and a molecular weight of 449.02 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methylsulfonyl]-N-[3-(3-methylphenyl)propyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methylsulfonyl]-N-[3-(3-methylphenyl)propyl]piperidine-4-carboxamide
PubChem CID46771864
Molecular FormulaC23H29ClN2O3S
Molecular Weight449.02 g/mol
Exact Mass448.16
IUPAC Name1-[(2-chlorophenyl)methylsulfonyl]-N-[3-(3-methylphenyl)propyl]piperidine-4-carboxamide
SMILESCc1cccc(CCCNC(=O)C2CCN(S(=O)(=O)Cc3ccccc3Cl)CC2)c1
InChIInChI=1S/C23H29ClN2O3S/c1-18-6-4-7-19(16-18)8-5-13-25-23(27)20-11-14-26(15-12-20)30(28,29)17-21-9-2-3-10-22(21)24/h2-4,6-7,9-10,16,20H,5,8,11-15,17H2,1H3,(H,25,27)
InChIKeyJTNVSJKMKCROEL-UHFFFAOYSA-N
XLogP3.94
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.02
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(2-chlorophenyl)methylsulfonyl]-N-(3-phenylpropyl)piperidine-4-carboxamide
CID 28637020
1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[3-(3-methylphenyl)propyl]piperidine-4-carboxamide
CID 92680331
1-[(3-chlorophenyl)methylsulfonyl]-N-[3-(3-methylphenyl)propyl]piperidine-4-carboxamide
CID 99951535
1-[(2-chlorophenyl)methylsulfonyl]-N-[3-(4-methylpiperazin-1-yl)propyl]piperidine-4-carboxamide
CID 28574520
1-[(2-chlorophenyl)methylsulfonyl]-N-[3-(furan-2-yl)propyl]piperidine-4-carboxamide
CID 53283985
1-[(3-methylphenyl)methylsulfonyl]-N-[3-(4-methylpiperazin-1-yl)propyl]piperidine-4-carboxamide
CID 99952977
1-[(2,6-dichlorophenyl)methyl]-N-[3-(3-methylphenyl)propyl]piperidine-4-carboxamide
CID 46774026
1-[(2-fluorophenyl)methylsulfonyl]-N-[(3-methylphenyl)methyl]piperidine-4-carboxamide
CID 28571919
1-[(2-chlorophenyl)methylsulfonyl]-N-[2-(4-propan-2-ylphenyl)ethyl]piperidine-4-carboxamide
CID 43909904
(3R)-1-[(2-chlorophenyl)methyl]-N-[3-(3-methylphenyl)propyl]piperidine-3-carboxamide
CID 94021178
(3R)-1-[(2-chlorophenyl)methylsulfonyl]-N-[(3-methylphenyl)methyl]piperidine-3-carboxamide
CID 92642351
1-[(2-chlorophenyl)methylsulfonyl]-N-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]piperidine-4-carboxamide
CID 92672052

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methylsulfonyl]-N-[3-(3-methylphenyl)propyl]piperidine-4-carboxamide?
The IUPAC name of 1-[(2-chlorophenyl)methylsulfonyl]-N-[3-(3-methylphenyl)propyl]piperidine-4-carboxamide (CID 46771864) is 1-[(2-chlorophenyl)methylsulfonyl]-N-[3-(3-methylphenyl)propyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[(2-chlorophenyl)methylsulfonyl]-N-[3-(3-methylphenyl)propyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[(2-chlorophenyl)methylsulfonyl]-N-[3-(3-methylphenyl)propyl]piperidine-4-carboxamide is Cc1cccc(CCCNC(=O)C2CCN(S(=O)(=O)Cc3ccccc3Cl)CC2)c1.
What is the InChIKey of 1-[(2-chlorophenyl)methylsulfonyl]-N-[3-(3-methylphenyl)propyl]piperidine-4-carboxamide?
The InChIKey is JTNVSJKMKCROEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN2O3S/c1-18-6-4-7-19(16-18)8-5-13-25-23(27)20-11-14-26(15-12-20)30(28,29)17-21-9-2-3-10-22(21)24/h2-4,6-7,9-10,16,20H,5,8,11-15,17H2,1H3,(H,25,27).
What are the key properties of 1-[(2-chlorophenyl)methylsulfonyl]-N-[3-(3-methylphenyl)propyl]piperidine-4-carboxamide?
1-[(2-chlorophenyl)methylsulfonyl]-N-[3-(3-methylphenyl)propyl]piperidine-4-carboxamide has a molecular weight of 449.02 g/mol, XLogP of 3.94, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methylsulfonyl]-N-[3-(3-methylphenyl)propyl]piperidine-4-carboxamide is sourced from PubChem (CID 46771864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).