N-[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-4-(2-phenylbutyl)piperidine-1-carboxamide

C24H29ClN2O3S — CID 22751102

IUPACN-[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-4-(2-phenylbutyl)piperidine-1-carboxamide
SMILESCCC(CC1CCN(C(=O)NS(=O)(=O)/C=C/c2ccc(Cl)cc2)CC1)c1ccccc1
InChIInChI=1S/C24H29ClN2O3S/c1-2-21(22-6-4-3-5-7-22)18-20-12-15-27(16-13-20)24(28)26-31(29,30)17-14-19-8-10-23(25)11-9-19/h3-11,14,17,20-21H,2,12-13,15-16,18H2,1H3,(H,26,28)/b17-14+
InChIKeyBTIAQCCHVWGZML-SAPNQHFASA-N
MW461.03 g/mol
LogP5.65
Rot. Bonds7

About N-[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-4-(2-phenylbutyl)piperidine-1-carboxamide

N-[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-4-(2-phenylbutyl)piperidine-1-carboxamide (PubChem CID 22751102) has the molecular formula C24H29ClN2O3S and a molecular weight of 461.03 g/mol. Its IUPAC name is N-[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-4-(2-phenylbutyl)piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-4-(2-phenylbutyl)piperidine-1-carboxamide
PubChem CID22751102
Molecular FormulaC24H29ClN2O3S
Molecular Weight461.03 g/mol
Exact Mass460.16
IUPAC NameN-[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-4-(2-phenylbutyl)piperidine-1-carboxamide
SMILESCCC(CC1CCN(C(=O)NS(=O)(=O)/C=C/c2ccc(Cl)cc2)CC1)c1ccccc1
InChIInChI=1S/C24H29ClN2O3S/c1-2-21(22-6-4-3-5-7-22)18-20-12-15-27(16-13-20)24(28)26-31(29,30)17-14-19-8-10-23(25)11-9-19/h3-11,14,17,20-21H,2,12-13,15-16,18H2,1H3,(H,26,28)/b17-14+
InChIKeyBTIAQCCHVWGZML-SAPNQHFASA-N
XLogP5.65
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.03
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-4-(2-phenylbutyl)piperidine-1-carboxamide?
The IUPAC name of N-[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-4-(2-phenylbutyl)piperidine-1-carboxamide (CID 22751102) is N-[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-4-(2-phenylbutyl)piperidine-1-carboxamide.
What is the SMILES notation for N-[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-4-(2-phenylbutyl)piperidine-1-carboxamide?
The canonical SMILES for N-[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-4-(2-phenylbutyl)piperidine-1-carboxamide is CCC(CC1CCN(C(=O)NS(=O)(=O)/C=C/c2ccc(Cl)cc2)CC1)c1ccccc1.
What is the InChIKey of N-[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-4-(2-phenylbutyl)piperidine-1-carboxamide?
The InChIKey is BTIAQCCHVWGZML-SAPNQHFASA-N. The full InChI is InChI=1S/C24H29ClN2O3S/c1-2-21(22-6-4-3-5-7-22)18-20-12-15-27(16-13-20)24(28)26-31(29,30)17-14-19-8-10-23(25)11-9-19/h3-11,14,17,20-21H,2,12-13,15-16,18H2,1H3,(H,26,28)/b17-14+.
What are the key properties of N-[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-4-(2-phenylbutyl)piperidine-1-carboxamide?
N-[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-4-(2-phenylbutyl)piperidine-1-carboxamide has a molecular weight of 461.03 g/mol, XLogP of 5.65, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-4-(2-phenylbutyl)piperidine-1-carboxamide is sourced from PubChem (CID 22751102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).