N-ethyl-N-phenyl-N'-[(E)-2-phenylethenyl]sulfonyl-2-[[1-(1-phenylethyl)pyrazol-4-yl]methyl]propanediamide

C31H32N4O4S — CID 68509098

IUPACN-ethyl-N-phenyl-N'-[(E)-2-phenylethenyl]sulfonyl-2-[[1-(1-phenylethyl)pyrazol-4-yl]methyl]propanediamide
SMILESCCN(C(=O)C(Cc1cnn(C(C)c2ccccc2)c1)C(=O)NS(=O)(=O)/C=C/c1ccccc1)c1ccccc1
InChIInChI=1S/C31H32N4O4S/c1-3-34(28-17-11-6-12-18-28)31(37)29(30(36)33-40(38,39)20-19-25-13-7-4-8-14-25)21-26-22-32-35(23-26)24(2)27-15-9-5-10-16-27/h4-20,22-24,29H,3,21H2,1-2H3,(H,33,36)/b20-19+
InChIKeyCVWLZBHIMZQGGC-FMQUCBEESA-N
MW556.69 g/mol
LogP4.82
Rot. Bonds11

About N-ethyl-N-phenyl-N'-[(E)-2-phenylethenyl]sulfonyl-2-[[1-(1-phenylethyl)pyrazol-4-yl]methyl]propanediamide

N-ethyl-N-phenyl-N'-[(E)-2-phenylethenyl]sulfonyl-2-[[1-(1-phenylethyl)pyrazol-4-yl]methyl]propanediamide (PubChem CID 68509098) has the molecular formula C31H32N4O4S and a molecular weight of 556.69 g/mol. Its IUPAC name is N-ethyl-N-phenyl-N'-[(E)-2-phenylethenyl]sulfonyl-2-[[1-(1-phenylethyl)pyrazol-4-yl]methyl]propanediamide.

Molecular Properties

Compound NameN-ethyl-N-phenyl-N'-[(E)-2-phenylethenyl]sulfonyl-2-[[1-(1-phenylethyl)pyrazol-4-yl]methyl]propanediamide
PubChem CID68509098
Molecular FormulaC31H32N4O4S
Molecular Weight556.69 g/mol
Exact Mass556.21
IUPAC NameN-ethyl-N-phenyl-N'-[(E)-2-phenylethenyl]sulfonyl-2-[[1-(1-phenylethyl)pyrazol-4-yl]methyl]propanediamide
SMILESCCN(C(=O)C(Cc1cnn(C(C)c2ccccc2)c1)C(=O)NS(=O)(=O)/C=C/c1ccccc1)c1ccccc1
InChIInChI=1S/C31H32N4O4S/c1-3-34(28-17-11-6-12-18-28)31(37)29(30(36)33-40(38,39)20-19-25-13-7-4-8-14-25)21-26-22-32-35(23-26)24(2)27-15-9-5-10-16-27/h4-20,22-24,29H,3,21H2,1-2H3,(H,33,36)/b20-19+
InChIKeyCVWLZBHIMZQGGC-FMQUCBEESA-N
XLogP4.82
TPSA101.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.69
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-phenyl-N'-[(E)-2-phenylethenyl]sulfonyl-2-[[1-(1-phenylethyl)pyrazol-4-yl]methyl]propanediamide?
The IUPAC name of N-ethyl-N-phenyl-N'-[(E)-2-phenylethenyl]sulfonyl-2-[[1-(1-phenylethyl)pyrazol-4-yl]methyl]propanediamide (CID 68509098) is N-ethyl-N-phenyl-N'-[(E)-2-phenylethenyl]sulfonyl-2-[[1-(1-phenylethyl)pyrazol-4-yl]methyl]propanediamide.
What is the SMILES notation for N-ethyl-N-phenyl-N'-[(E)-2-phenylethenyl]sulfonyl-2-[[1-(1-phenylethyl)pyrazol-4-yl]methyl]propanediamide?
The canonical SMILES for N-ethyl-N-phenyl-N'-[(E)-2-phenylethenyl]sulfonyl-2-[[1-(1-phenylethyl)pyrazol-4-yl]methyl]propanediamide is CCN(C(=O)C(Cc1cnn(C(C)c2ccccc2)c1)C(=O)NS(=O)(=O)/C=C/c1ccccc1)c1ccccc1.
What is the InChIKey of N-ethyl-N-phenyl-N'-[(E)-2-phenylethenyl]sulfonyl-2-[[1-(1-phenylethyl)pyrazol-4-yl]methyl]propanediamide?
The InChIKey is CVWLZBHIMZQGGC-FMQUCBEESA-N. The full InChI is InChI=1S/C31H32N4O4S/c1-3-34(28-17-11-6-12-18-28)31(37)29(30(36)33-40(38,39)20-19-25-13-7-4-8-14-25)21-26-22-32-35(23-26)24(2)27-15-9-5-10-16-27/h4-20,22-24,29H,3,21H2,1-2H3,(H,33,36)/b20-19+.
What are the key properties of N-ethyl-N-phenyl-N'-[(E)-2-phenylethenyl]sulfonyl-2-[[1-(1-phenylethyl)pyrazol-4-yl]methyl]propanediamide?
N-ethyl-N-phenyl-N'-[(E)-2-phenylethenyl]sulfonyl-2-[[1-(1-phenylethyl)pyrazol-4-yl]methyl]propanediamide has a molecular weight of 556.69 g/mol, XLogP of 4.82, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-phenyl-N'-[(E)-2-phenylethenyl]sulfonyl-2-[[1-(1-phenylethyl)pyrazol-4-yl]methyl]propanediamide is sourced from PubChem (CID 68509098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).