N-[4-[(Z)-[3-methyl-5-oxo-1-(4-sulfamoylphenyl)pyrazol-4-ylidene]methyl]phenyl]naphthalene-2-carboxamide

C28H22N4O4S — CID 143349110

About N-[4-[(Z)-[3-methyl-5-oxo-1-(4-sulfamoylphenyl)pyrazol-4-ylidene]methyl]phenyl]naphthalene-2-carboxamide

N-[4-[(Z)-[3-methyl-5-oxo-1-(4-sulfamoylphenyl)pyrazol-4-ylidene]methyl]phenyl]naphthalene-2-carboxamide (PubChem CID 143349110) has the molecular formula C28H22N4O4S and a molecular weight of 510.58 g/mol. Its IUPAC name is N-[4-[(Z)-[3-methyl-5-oxo-1-(4-sulfamoylphenyl)pyrazol-4-ylidene]methyl]phenyl]naphthalene-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[(Z)-[3-methyl-5-oxo-1-(4-sulfamoylphenyl)pyrazol-4-ylidene]methyl]phenyl]naphthalene-2-carboxamide
• PubChem CID: 143349110
• Molecular Formula: C28H22N4O4S
• Molecular Weight: 510.58 g/mol
• Exact Mass: 510.14
• IUPAC Name: N-[4-[(Z)-[3-methyl-5-oxo-1-(4-sulfamoylphenyl)pyrazol-4-ylidene]methyl]phenyl]naphthalene-2-carboxamide
• SMILES: CC1=NN(c2ccc(S(N)(=O)=O)cc2)C(=O)/C1=C\c1ccc(NC(=O)c2ccc3ccccc3c2)cc1
• InChI: InChI=1S/C28H22N4O4S/c1-18-26(28(34)32(31-18)24-12-14-25(15-13-24)37(29,35)36)16-19-6-10-23(11-7-19)30-27(33)22-9-8-20-4-2-3-5-21(20)17-22/h2-17H,1H3,(H,30,33)(H2,29,35,36)/b26-16-
• InChIKey: BDIJYSJKDCHAQX-QQXSKIMKSA-N
• XLogP: 4.55
• TPSA: 121.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.58
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[(Z)-[3-methyl-5-oxo-1-(4-sulfamoylphenyl)pyrazol-4-ylidene]methyl]phenyl]naphthalene-2-carboxamide?

The IUPAC name of N-[4-[(Z)-[3-methyl-5-oxo-1-(4-sulfamoylphenyl)pyrazol-4-ylidene]methyl]phenyl]naphthalene-2-carboxamide (CID 143349110) is N-[4-[(Z)-[3-methyl-5-oxo-1-(4-sulfamoylphenyl)pyrazol-4-ylidene]methyl]phenyl]naphthalene-2-carboxamide.

What is the SMILES notation for N-[4-[(Z)-[3-methyl-5-oxo-1-(4-sulfamoylphenyl)pyrazol-4-ylidene]methyl]phenyl]naphthalene-2-carboxamide?

The canonical SMILES for N-[4-[(Z)-[3-methyl-5-oxo-1-(4-sulfamoylphenyl)pyrazol-4-ylidene]methyl]phenyl]naphthalene-2-carboxamide is CC1=NN(c2ccc(S(N)(=O)=O)cc2)C(=O)/C1=C\c1ccc(NC(=O)c2ccc3ccccc3c2)cc1.

What is the InChIKey of N-[4-[(Z)-[3-methyl-5-oxo-1-(4-sulfamoylphenyl)pyrazol-4-ylidene]methyl]phenyl]naphthalene-2-carboxamide?

The InChIKey is BDIJYSJKDCHAQX-QQXSKIMKSA-N. The full InChI is InChI=1S/C28H22N4O4S/c1-18-26(28(34)32(31-18)24-12-14-25(15-13-24)37(29,35)36)16-19-6-10-23(11-7-19)30-27(33)22-9-8-20-4-2-3-5-21(20)17-22/h2-17H,1H3,(H,30,33)(H2,29,35,36)/b26-16-.

What are the key properties of N-[4-[(Z)-[3-methyl-5-oxo-1-(4-sulfamoylphenyl)pyrazol-4-ylidene]methyl]phenyl]naphthalene-2-carboxamide?

N-[4-[(Z)-[3-methyl-5-oxo-1-(4-sulfamoylphenyl)pyrazol-4-ylidene]methyl]phenyl]naphthalene-2-carboxamide has a molecular weight of 510.58 g/mol, XLogP of 4.55, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(Z)-[3-methyl-5-oxo-1-(4-sulfamoylphenyl)pyrazol-4-ylidene]methyl]phenyl]naphthalene-2-carboxamide is sourced from PubChem (CID 143349110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).