N-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-[(4-methoxyphenyl)sulfamoyl]benzamide

C31H27N5O5S — CID 6902377

IUPACN-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-[(4-methoxyphenyl)sulfamoyl]benzamide
SMILESCOc1ccc(NS(=O)(=O)c2cccc(C(=O)N/N=C/c3cn(-c4ccccc4)nc3-c3ccc(OC)cc3)c2)cc1
InChIInChI=1S/C31H27N5O5S/c1-40-27-15-11-22(12-16-27)30-24(21-36(34-30)26-8-4-3-5-9-26)20-32-33-31(37)23-7-6-10-29(19-23)42(38,39)35-25-13-17-28(41-2)18-14-25/h3-21,35H,1-2H3,(H,33,37)/b32-20+
InChIKeyWMMVVGUCXPCWKK-UZWMFBFFSA-N
MW581.65 g/mol
LogP5.12
Rot. Bonds10

About N-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-[(4-methoxyphenyl)sulfamoyl]benzamide

N-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-[(4-methoxyphenyl)sulfamoyl]benzamide (PubChem CID 6902377) has the molecular formula C31H27N5O5S and a molecular weight of 581.65 g/mol. Its IUPAC name is N-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-[(4-methoxyphenyl)sulfamoyl]benzamide.

Molecular Properties

Compound NameN-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-[(4-methoxyphenyl)sulfamoyl]benzamide
PubChem CID6902377
Molecular FormulaC31H27N5O5S
Molecular Weight581.65 g/mol
Exact Mass581.17
IUPAC NameN-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-[(4-methoxyphenyl)sulfamoyl]benzamide
SMILESCOc1ccc(NS(=O)(=O)c2cccc(C(=O)N/N=C/c3cn(-c4ccccc4)nc3-c3ccc(OC)cc3)c2)cc1
InChIInChI=1S/C31H27N5O5S/c1-40-27-15-11-22(12-16-27)30-24(21-36(34-30)26-8-4-3-5-9-26)20-32-33-31(37)23-7-6-10-29(19-23)42(38,39)35-25-13-17-28(41-2)18-14-25/h3-21,35H,1-2H3,(H,33,37)/b32-20+
InChIKeyWMMVVGUCXPCWKK-UZWMFBFFSA-N
XLogP5.12
TPSA123.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.65
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-[(4-methoxyphenyl)sulfamoyl]benzamide?
The IUPAC name of N-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-[(4-methoxyphenyl)sulfamoyl]benzamide (CID 6902377) is N-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-[(4-methoxyphenyl)sulfamoyl]benzamide.
What is the SMILES notation for N-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-[(4-methoxyphenyl)sulfamoyl]benzamide?
The canonical SMILES for N-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-[(4-methoxyphenyl)sulfamoyl]benzamide is COc1ccc(NS(=O)(=O)c2cccc(C(=O)N/N=C/c3cn(-c4ccccc4)nc3-c3ccc(OC)cc3)c2)cc1.
What is the InChIKey of N-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-[(4-methoxyphenyl)sulfamoyl]benzamide?
The InChIKey is WMMVVGUCXPCWKK-UZWMFBFFSA-N. The full InChI is InChI=1S/C31H27N5O5S/c1-40-27-15-11-22(12-16-27)30-24(21-36(34-30)26-8-4-3-5-9-26)20-32-33-31(37)23-7-6-10-29(19-23)42(38,39)35-25-13-17-28(41-2)18-14-25/h3-21,35H,1-2H3,(H,33,37)/b32-20+.
What are the key properties of N-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-[(4-methoxyphenyl)sulfamoyl]benzamide?
N-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-[(4-methoxyphenyl)sulfamoyl]benzamide has a molecular weight of 581.65 g/mol, XLogP of 5.12, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-[(4-methoxyphenyl)sulfamoyl]benzamide is sourced from PubChem (CID 6902377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).