N-[[1-[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]triazol-4-yl]methyl]-4-sulfamoylbenzamide

C24H26N6O4S — CID 25177728

IUPACN-[[1-[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]triazol-4-yl]methyl]-4-sulfamoylbenzamide
SMILESNS(=O)(=O)c1ccc(C(=O)NCc2cn(C3CCN(C(=O)/C=C/c4ccccc4)CC3)nn2)cc1
InChIInChI=1S/C24H26N6O4S/c25-35(33,34)22-9-7-19(8-10-22)24(32)26-16-20-17-30(28-27-20)21-12-14-29(15-13-21)23(31)11-6-18-4-2-1-3-5-18/h1-11,17,21H,12-16H2,(H,26,32)(H2,25,33,34)/b11-6+
InChIKeyFSUXOPIGWZSJHC-IZZDOVSWSA-N
MW494.58 g/mol
LogP1.73
Rot. Bonds7

About N-[[1-[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]triazol-4-yl]methyl]-4-sulfamoylbenzamide

N-[[1-[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]triazol-4-yl]methyl]-4-sulfamoylbenzamide (PubChem CID 25177728) has the molecular formula C24H26N6O4S and a molecular weight of 494.58 g/mol. Its IUPAC name is N-[[1-[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]triazol-4-yl]methyl]-4-sulfamoylbenzamide.

Molecular Properties

Compound NameN-[[1-[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]triazol-4-yl]methyl]-4-sulfamoylbenzamide
PubChem CID25177728
Molecular FormulaC24H26N6O4S
Molecular Weight494.58 g/mol
Exact Mass494.17
IUPAC NameN-[[1-[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]triazol-4-yl]methyl]-4-sulfamoylbenzamide
SMILESNS(=O)(=O)c1ccc(C(=O)NCc2cn(C3CCN(C(=O)/C=C/c4ccccc4)CC3)nn2)cc1
InChIInChI=1S/C24H26N6O4S/c25-35(33,34)22-9-7-19(8-10-22)24(32)26-16-20-17-30(28-27-20)21-12-14-29(15-13-21)23(31)11-6-18-4-2-1-3-5-18/h1-11,17,21H,12-16H2,(H,26,32)(H2,25,33,34)/b11-6+
InChIKeyFSUXOPIGWZSJHC-IZZDOVSWSA-N
XLogP1.73
TPSA140.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.58
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]triazol-4-yl]methyl]-4-sulfamoylbenzamide?
The IUPAC name of N-[[1-[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]triazol-4-yl]methyl]-4-sulfamoylbenzamide (CID 25177728) is N-[[1-[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]triazol-4-yl]methyl]-4-sulfamoylbenzamide.
What is the SMILES notation for N-[[1-[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]triazol-4-yl]methyl]-4-sulfamoylbenzamide?
The canonical SMILES for N-[[1-[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]triazol-4-yl]methyl]-4-sulfamoylbenzamide is NS(=O)(=O)c1ccc(C(=O)NCc2cn(C3CCN(C(=O)/C=C/c4ccccc4)CC3)nn2)cc1.
What is the InChIKey of N-[[1-[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]triazol-4-yl]methyl]-4-sulfamoylbenzamide?
The InChIKey is FSUXOPIGWZSJHC-IZZDOVSWSA-N. The full InChI is InChI=1S/C24H26N6O4S/c25-35(33,34)22-9-7-19(8-10-22)24(32)26-16-20-17-30(28-27-20)21-12-14-29(15-13-21)23(31)11-6-18-4-2-1-3-5-18/h1-11,17,21H,12-16H2,(H,26,32)(H2,25,33,34)/b11-6+.
What are the key properties of N-[[1-[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]triazol-4-yl]methyl]-4-sulfamoylbenzamide?
N-[[1-[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]triazol-4-yl]methyl]-4-sulfamoylbenzamide has a molecular weight of 494.58 g/mol, XLogP of 1.73, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]triazol-4-yl]methyl]-4-sulfamoylbenzamide is sourced from PubChem (CID 25177728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).