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

C23H29BrN2O3S — CID 46764106

IUPAC1-[(4-bromophenyl)methylsulfonyl]-N-[3-(4-methylphenyl)propyl]piperidine-4-carboxamide
SMILESCc1ccc(CCCNC(=O)C2CCN(S(=O)(=O)Cc3ccc(Br)cc3)CC2)cc1
InChIInChI=1S/C23H29BrN2O3S/c1-18-4-6-19(7-5-18)3-2-14-25-23(27)21-12-15-26(16-13-21)30(28,29)17-20-8-10-22(24)11-9-20/h4-11,21H,2-3,12-17H2,1H3,(H,25,27)
InChIKeyAUFJKNCERSIBMO-UHFFFAOYSA-N
MW493.47 g/mol
LogP4.05
Rot. Bonds8

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

1-[(4-bromophenyl)methylsulfonyl]-N-[3-(4-methylphenyl)propyl]piperidine-4-carboxamide (PubChem CID 46764106) has the molecular formula C23H29BrN2O3S and a molecular weight of 493.47 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methylsulfonyl]-N-[3-(4-methylphenyl)propyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(4-bromophenyl)methylsulfonyl]-N-[3-(4-methylphenyl)propyl]piperidine-4-carboxamide
PubChem CID46764106
Molecular FormulaC23H29BrN2O3S
Molecular Weight493.47 g/mol
Exact Mass492.11
IUPAC Name1-[(4-bromophenyl)methylsulfonyl]-N-[3-(4-methylphenyl)propyl]piperidine-4-carboxamide
SMILESCc1ccc(CCCNC(=O)C2CCN(S(=O)(=O)Cc3ccc(Br)cc3)CC2)cc1
InChIInChI=1S/C23H29BrN2O3S/c1-18-4-6-19(7-5-18)3-2-14-25-23(27)21-12-15-26(16-13-21)30(28,29)17-20-8-10-22(24)11-9-20/h4-11,21H,2-3,12-17H2,1H3,(H,25,27)
InChIKeyAUFJKNCERSIBMO-UHFFFAOYSA-N
XLogP4.05
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.47
LogP ≤ 54.05
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-[(4-bromophenyl)methylsulfonyl]-N-[2-(4-methoxyphenyl)ethyl]piperidine-4-carboxamide
CID 28632134
1-[(4-bromophenyl)methylsulfonyl]-N-[3-(4-methylpiperidin-1-yl)propyl]piperidine-4-carboxamide
CID 92682266
1-[(4-bromophenyl)methylsulfonyl]-N-[3-(furan-2-yl)propyl]piperidine-4-carboxamide
CID 53283991
1-[(4-bromophenyl)methylsulfonyl]-N-(2-methoxyethyl)piperidine-4-carboxamide
CID 53283935
1-[(4-bromophenyl)methylsulfonyl]-N-[3-(3,5-dimethylpiperidin-1-yl)propyl]piperidine-4-carboxamide
CID 43876468
1-[(4-fluorophenyl)methylsulfonyl]-N-(3-phenylpropyl)piperidine-4-carboxamide
CID 30391483
1-[(4-bromophenyl)methylsulfonyl]-N-[2-(cyclohexen-1-yl)ethyl]piperidine-4-carboxamide
CID 43908976
1-(4-methylphenyl)sulfonyl-N-(3-phenylpropyl)piperidine-4-carboxamide
CID 8795286
1-[(4-fluorophenyl)methylsulfonyl]-N-[3-(4-propan-2-yloxyphenyl)propyl]piperidine-4-carboxamide
CID 38006975
1-[(4-bromophenyl)methylsulfonyl]-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]piperidine-4-carboxamide
CID 92677078
1-[(4-bromophenyl)methylsulfonyl]-N-[4-[(4-methylphenyl)sulfamoyl]phenyl]piperidine-4-carboxamide
CID 99940101
1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[3-(3-methylphenyl)propyl]piperidine-4-carboxamide
CID 92680331

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methylsulfonyl]-N-[3-(4-methylphenyl)propyl]piperidine-4-carboxamide?
The IUPAC name of 1-[(4-bromophenyl)methylsulfonyl]-N-[3-(4-methylphenyl)propyl]piperidine-4-carboxamide (CID 46764106) is 1-[(4-bromophenyl)methylsulfonyl]-N-[3-(4-methylphenyl)propyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[(4-bromophenyl)methylsulfonyl]-N-[3-(4-methylphenyl)propyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[(4-bromophenyl)methylsulfonyl]-N-[3-(4-methylphenyl)propyl]piperidine-4-carboxamide is Cc1ccc(CCCNC(=O)C2CCN(S(=O)(=O)Cc3ccc(Br)cc3)CC2)cc1.
What is the InChIKey of 1-[(4-bromophenyl)methylsulfonyl]-N-[3-(4-methylphenyl)propyl]piperidine-4-carboxamide?
The InChIKey is AUFJKNCERSIBMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29BrN2O3S/c1-18-4-6-19(7-5-18)3-2-14-25-23(27)21-12-15-26(16-13-21)30(28,29)17-20-8-10-22(24)11-9-20/h4-11,21H,2-3,12-17H2,1H3,(H,25,27).
What are the key properties of 1-[(4-bromophenyl)methylsulfonyl]-N-[3-(4-methylphenyl)propyl]piperidine-4-carboxamide?
1-[(4-bromophenyl)methylsulfonyl]-N-[3-(4-methylphenyl)propyl]piperidine-4-carboxamide has a molecular weight of 493.47 g/mol, XLogP of 4.05, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methylsulfonyl]-N-[3-(4-methylphenyl)propyl]piperidine-4-carboxamide is sourced from PubChem (CID 46764106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).