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

C23H29ClN2O3S — CID 99951535

IUPAC1-[(3-chlorophenyl)methylsulfonyl]-N-[3-(3-methylphenyl)propyl]piperidine-4-carboxamide
SMILESCc1cccc(CCCNC(=O)C2CCN(S(=O)(=O)Cc3cccc(Cl)c3)CC2)c1
InChIInChI=1S/C23H29ClN2O3S/c1-18-5-2-6-19(15-18)8-4-12-25-23(27)21-10-13-26(14-11-21)30(28,29)17-20-7-3-9-22(24)16-20/h2-3,5-7,9,15-16,21H,4,8,10-14,17H2,1H3,(H,25,27)
InChIKeyTVDNPGXTZIKDFL-UHFFFAOYSA-N
MW449.02 g/mol
LogP3.94
Rot. Bonds8

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

1-[(3-chlorophenyl)methylsulfonyl]-N-[3-(3-methylphenyl)propyl]piperidine-4-carboxamide (PubChem CID 99951535) has the molecular formula C23H29ClN2O3S and a molecular weight of 449.02 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methylsulfonyl]-N-[3-(3-methylphenyl)propyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methylsulfonyl]-N-[3-(3-methylphenyl)propyl]piperidine-4-carboxamide
PubChem CID99951535
Molecular FormulaC23H29ClN2O3S
Molecular Weight449.02 g/mol
Exact Mass448.16
IUPAC Name1-[(3-chlorophenyl)methylsulfonyl]-N-[3-(3-methylphenyl)propyl]piperidine-4-carboxamide
SMILESCc1cccc(CCCNC(=O)C2CCN(S(=O)(=O)Cc3cccc(Cl)c3)CC2)c1
InChIInChI=1S/C23H29ClN2O3S/c1-18-5-2-6-19(15-18)8-4-12-25-23(27)21-10-13-26(14-11-21)30(28,29)17-20-7-3-9-22(24)16-20/h2-3,5-7,9,15-16,21H,4,8,10-14,17H2,1H3,(H,25,27)
InChIKeyTVDNPGXTZIKDFL-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-[(3,4-dichlorophenyl)methylsulfonyl]-N-[3-(3-methylphenyl)propyl]piperidine-4-carboxamide
CID 92680331
1-[(2-chlorophenyl)methylsulfonyl]-N-[3-(3-methylphenyl)propyl]piperidine-4-carboxamide
CID 46771864
1-[(3-methylphenyl)methylsulfonyl]-N-[3-(4-methylpiperazin-1-yl)propyl]piperidine-4-carboxamide
CID 99952977
N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carboxamide
CID 99949522
1-[(3-chlorophenyl)methylsulfonyl]-N-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]piperidine-4-carboxamide
CID 92680805
N-[3-(2-ethylpiperidin-1-yl)propyl]-1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carboxamide
CID 46772307
N-(5-chloro-2-methylphenyl)-1-[(3-chlorophenyl)methylsulfonyl]piperidine-4-carboxamide
CID 92642541
1-[(2,6-dichlorophenyl)methyl]-N-[3-(3-methylphenyl)propyl]piperidine-4-carboxamide
CID 46774026
N-(3-chloro-2-methylphenyl)-1-[(3-chlorophenyl)methylsulfonyl]piperidine-4-carboxamide
CID 92642542
1-[(2-chlorophenyl)methylsulfonyl]-N-(3-phenylpropyl)piperidine-4-carboxamide
CID 28637020
1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carboxylic acid
CID 91671442
1-[(4-bromophenyl)methylsulfonyl]-N-[3-(4-methylphenyl)propyl]piperidine-4-carboxamide
CID 46764106

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methylsulfonyl]-N-[3-(3-methylphenyl)propyl]piperidine-4-carboxamide?
The IUPAC name of 1-[(3-chlorophenyl)methylsulfonyl]-N-[3-(3-methylphenyl)propyl]piperidine-4-carboxamide (CID 99951535) is 1-[(3-chlorophenyl)methylsulfonyl]-N-[3-(3-methylphenyl)propyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[(3-chlorophenyl)methylsulfonyl]-N-[3-(3-methylphenyl)propyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[(3-chlorophenyl)methylsulfonyl]-N-[3-(3-methylphenyl)propyl]piperidine-4-carboxamide is Cc1cccc(CCCNC(=O)C2CCN(S(=O)(=O)Cc3cccc(Cl)c3)CC2)c1.
What is the InChIKey of 1-[(3-chlorophenyl)methylsulfonyl]-N-[3-(3-methylphenyl)propyl]piperidine-4-carboxamide?
The InChIKey is TVDNPGXTZIKDFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN2O3S/c1-18-5-2-6-19(15-18)8-4-12-25-23(27)21-10-13-26(14-11-21)30(28,29)17-20-7-3-9-22(24)16-20/h2-3,5-7,9,15-16,21H,4,8,10-14,17H2,1H3,(H,25,27).
What are the key properties of 1-[(3-chlorophenyl)methylsulfonyl]-N-[3-(3-methylphenyl)propyl]piperidine-4-carboxamide?
1-[(3-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-[(3-chlorophenyl)methylsulfonyl]-N-[3-(3-methylphenyl)propyl]piperidine-4-carboxamide is sourced from PubChem (CID 99951535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).