(E)-N-[4-methyl-3-[(3-methylphenyl)sulfamoyl]phenyl]-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide

C30H26N4O3S2 — CID 75535278

About (E)-N-[4-methyl-3-[(3-methylphenyl)sulfamoyl]phenyl]-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide

(E)-N-[4-methyl-3-[(3-methylphenyl)sulfamoyl]phenyl]-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide (PubChem CID 75535278) has the molecular formula C30H26N4O3S2 and a molecular weight of 554.70 g/mol. Its IUPAC name is (E)-N-[4-methyl-3-[(3-methylphenyl)sulfamoyl]phenyl]-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[4-methyl-3-[(3-methylphenyl)sulfamoyl]phenyl]-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide
• PubChem CID: 75535278
• Molecular Formula: C30H26N4O3S2
• Molecular Weight: 554.70 g/mol
• Exact Mass: 554.14
• IUPAC Name: (E)-N-[4-methyl-3-[(3-methylphenyl)sulfamoyl]phenyl]-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide
• SMILES: Cc1cccc(NS(=O)(=O)c2cc(NC(=O)/C=C/c3cn(-c4ccccc4)nc3-c3cccs3)ccc2C)c1
• InChI: InChI=1S/C30H26N4O3S2/c1-21-8-6-9-25(18-21)33-39(36,37)28-19-24(15-13-22(28)2)31-29(35)16-14-23-20-34(26-10-4-3-5-11-26)32-30(23)27-12-7-17-38-27/h3-20,33H,1-2H3,(H,31,35)/b16-14+
• InChIKey: BNKVSGQFKXNFTE-JQIJEIRASA-N
• XLogP: 6.67
• TPSA: 93.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.70
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-methyl-3-[(3-methylphenyl)sulfamoyl]phenyl]-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide?

The IUPAC name of (E)-N-[4-methyl-3-[(3-methylphenyl)sulfamoyl]phenyl]-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide (CID 75535278) is (E)-N-[4-methyl-3-[(3-methylphenyl)sulfamoyl]phenyl]-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide.

What is the SMILES notation for (E)-N-[4-methyl-3-[(3-methylphenyl)sulfamoyl]phenyl]-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide?

The canonical SMILES for (E)-N-[4-methyl-3-[(3-methylphenyl)sulfamoyl]phenyl]-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide is Cc1cccc(NS(=O)(=O)c2cc(NC(=O)/C=C/c3cn(-c4ccccc4)nc3-c3cccs3)ccc2C)c1.

What is the InChIKey of (E)-N-[4-methyl-3-[(3-methylphenyl)sulfamoyl]phenyl]-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide?

The InChIKey is BNKVSGQFKXNFTE-JQIJEIRASA-N. The full InChI is InChI=1S/C30H26N4O3S2/c1-21-8-6-9-25(18-21)33-39(36,37)28-19-24(15-13-22(28)2)31-29(35)16-14-23-20-34(26-10-4-3-5-11-26)32-30(23)27-12-7-17-38-27/h3-20,33H,1-2H3,(H,31,35)/b16-14+.

What are the key properties of (E)-N-[4-methyl-3-[(3-methylphenyl)sulfamoyl]phenyl]-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide?

(E)-N-[4-methyl-3-[(3-methylphenyl)sulfamoyl]phenyl]-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide has a molecular weight of 554.70 g/mol, XLogP of 6.67, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[4-methyl-3-[(3-methylphenyl)sulfamoyl]phenyl]-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 75535278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).