N-[(E)-(4-chloro-2-oxochromen-3-yl)methylideneamino]-5-(4-ethoxyphenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxamide

C28H22ClN5O6S — CID 127051106

About N-[(E)-(4-chloro-2-oxochromen-3-yl)methylideneamino]-5-(4-ethoxyphenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxamide

N-[(E)-(4-chloro-2-oxochromen-3-yl)methylideneamino]-5-(4-ethoxyphenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxamide (PubChem CID 127051106) has the molecular formula C28H22ClN5O6S and a molecular weight of 592.03 g/mol. Its IUPAC name is N-[(E)-(4-chloro-2-oxochromen-3-yl)methylideneamino]-5-(4-ethoxyphenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(E)-(4-chloro-2-oxochromen-3-yl)methylideneamino]-5-(4-ethoxyphenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxamide
• PubChem CID: 127051106
• Molecular Formula: C28H22ClN5O6S
• Molecular Weight: 592.03 g/mol
• Exact Mass: 591.10
• IUPAC Name: N-[(E)-(4-chloro-2-oxochromen-3-yl)methylideneamino]-5-(4-ethoxyphenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxamide
• SMILES: CCOc1ccc(-c2cc(C(=O)N/N=C/c3c(Cl)c4ccccc4oc3=O)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
• InChI: InChI=1S/C28H22ClN5O6S/c1-2-39-19-11-7-17(8-12-19)24-15-23(33-34(24)18-9-13-20(14-10-18)41(30,37)38)27(35)32-31-16-22-26(29)21-5-3-4-6-25(21)40-28(22)36/h3-16H,2H2,1H3,(H,32,35)(H2,30,37,38)/b31-16+
• InChIKey: KQBTWCZJNAENTC-WCMJOSRZSA-N
• XLogP: 4.11
• TPSA: 158.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.03
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-chloro-2-oxochromen-3-yl)methylideneamino]-5-(4-ethoxyphenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxamide?

The IUPAC name of N-[(E)-(4-chloro-2-oxochromen-3-yl)methylideneamino]-5-(4-ethoxyphenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxamide (CID 127051106) is N-[(E)-(4-chloro-2-oxochromen-3-yl)methylideneamino]-5-(4-ethoxyphenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxamide.

What is the SMILES notation for N-[(E)-(4-chloro-2-oxochromen-3-yl)methylideneamino]-5-(4-ethoxyphenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxamide?

The canonical SMILES for N-[(E)-(4-chloro-2-oxochromen-3-yl)methylideneamino]-5-(4-ethoxyphenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxamide is CCOc1ccc(-c2cc(C(=O)N/N=C/c3c(Cl)c4ccccc4oc3=O)nn2-c2ccc(S(N)(=O)=O)cc2)cc1.

What is the InChIKey of N-[(E)-(4-chloro-2-oxochromen-3-yl)methylideneamino]-5-(4-ethoxyphenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxamide?

The InChIKey is KQBTWCZJNAENTC-WCMJOSRZSA-N. The full InChI is InChI=1S/C28H22ClN5O6S/c1-2-39-19-11-7-17(8-12-19)24-15-23(33-34(24)18-9-13-20(14-10-18)41(30,37)38)27(35)32-31-16-22-26(29)21-5-3-4-6-25(21)40-28(22)36/h3-16H,2H2,1H3,(H,32,35)(H2,30,37,38)/b31-16+.

What are the key properties of N-[(E)-(4-chloro-2-oxochromen-3-yl)methylideneamino]-5-(4-ethoxyphenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxamide?

N-[(E)-(4-chloro-2-oxochromen-3-yl)methylideneamino]-5-(4-ethoxyphenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxamide has a molecular weight of 592.03 g/mol, XLogP of 4.11, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-(4-chloro-2-oxochromen-3-yl)methylideneamino]-5-(4-ethoxyphenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxamide is sourced from PubChem (CID 127051106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).