4-benzyl-N-[(E)-2-(4-fluorophenyl)ethenyl]sulfonylpiperidine-1-carboxamide

C21H23FN2O3S — CID 22750835

IUPAC4-benzyl-N-[(E)-2-(4-fluorophenyl)ethenyl]sulfonylpiperidine-1-carboxamide
SMILESO=C(NS(=O)(=O)/C=C/c1ccc(F)cc1)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C21H23FN2O3S/c22-20-8-6-17(7-9-20)12-15-28(26,27)23-21(25)24-13-10-19(11-14-24)16-18-4-2-1-3-5-18/h1-9,12,15,19H,10-11,13-14,16H2,(H,23,25)/b15-12+
InChIKeyYPIWKBKNNLRZRE-NTCAYCPXSA-N
MW402.49 g/mol
LogP3.79
Rot. Bonds5

About 4-benzyl-N-[(E)-2-(4-fluorophenyl)ethenyl]sulfonylpiperidine-1-carboxamide

4-benzyl-N-[(E)-2-(4-fluorophenyl)ethenyl]sulfonylpiperidine-1-carboxamide (PubChem CID 22750835) has the molecular formula C21H23FN2O3S and a molecular weight of 402.49 g/mol. Its IUPAC name is 4-benzyl-N-[(E)-2-(4-fluorophenyl)ethenyl]sulfonylpiperidine-1-carboxamide.

Molecular Properties

Compound Name4-benzyl-N-[(E)-2-(4-fluorophenyl)ethenyl]sulfonylpiperidine-1-carboxamide
PubChem CID22750835
Molecular FormulaC21H23FN2O3S
Molecular Weight402.49 g/mol
Exact Mass402.14
IUPAC Name4-benzyl-N-[(E)-2-(4-fluorophenyl)ethenyl]sulfonylpiperidine-1-carboxamide
SMILESO=C(NS(=O)(=O)/C=C/c1ccc(F)cc1)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C21H23FN2O3S/c22-20-8-6-17(7-9-20)12-15-28(26,27)23-21(25)24-13-10-19(11-14-24)16-18-4-2-1-3-5-18/h1-9,12,15,19H,10-11,13-14,16H2,(H,23,25)/b15-12+
InChIKeyYPIWKBKNNLRZRE-NTCAYCPXSA-N
XLogP3.79
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N-[(E)-2-(4-fluorophenyl)ethenyl]sulfonylpiperidine-1-carboxamide?
The IUPAC name of 4-benzyl-N-[(E)-2-(4-fluorophenyl)ethenyl]sulfonylpiperidine-1-carboxamide (CID 22750835) is 4-benzyl-N-[(E)-2-(4-fluorophenyl)ethenyl]sulfonylpiperidine-1-carboxamide.
What is the SMILES notation for 4-benzyl-N-[(E)-2-(4-fluorophenyl)ethenyl]sulfonylpiperidine-1-carboxamide?
The canonical SMILES for 4-benzyl-N-[(E)-2-(4-fluorophenyl)ethenyl]sulfonylpiperidine-1-carboxamide is O=C(NS(=O)(=O)/C=C/c1ccc(F)cc1)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 4-benzyl-N-[(E)-2-(4-fluorophenyl)ethenyl]sulfonylpiperidine-1-carboxamide?
The InChIKey is YPIWKBKNNLRZRE-NTCAYCPXSA-N. The full InChI is InChI=1S/C21H23FN2O3S/c22-20-8-6-17(7-9-20)12-15-28(26,27)23-21(25)24-13-10-19(11-14-24)16-18-4-2-1-3-5-18/h1-9,12,15,19H,10-11,13-14,16H2,(H,23,25)/b15-12+.
What are the key properties of 4-benzyl-N-[(E)-2-(4-fluorophenyl)ethenyl]sulfonylpiperidine-1-carboxamide?
4-benzyl-N-[(E)-2-(4-fluorophenyl)ethenyl]sulfonylpiperidine-1-carboxamide has a molecular weight of 402.49 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-N-[(E)-2-(4-fluorophenyl)ethenyl]sulfonylpiperidine-1-carboxamide is sourced from PubChem (CID 22750835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).