N-(4-methylphenyl)-4-[[(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)amino]carbamoyl]benzenesulfonamide

C27H23N5O4S2 — CID 4848832

About N-(4-methylphenyl)-4-[[(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)amino]carbamoyl]benzenesulfonamide

N-(4-methylphenyl)-4-[[(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)amino]carbamoyl]benzenesulfonamide (PubChem CID 4848832) has the molecular formula C27H23N5O4S2 and a molecular weight of 545.65 g/mol. Its IUPAC name is N-(4-methylphenyl)-4-[[(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)amino]carbamoyl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-(4-methylphenyl)-4-[[(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)amino]carbamoyl]benzenesulfonamide
• PubChem CID: 4848832
• Molecular Formula: C27H23N5O4S2
• Molecular Weight: 545.65 g/mol
• Exact Mass: 545.12
• IUPAC Name: N-(4-methylphenyl)-4-[[(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)amino]carbamoyl]benzenesulfonamide
• SMILES: Cc1ccc(NS(=O)(=O)c2ccc(C(=O)NNC(=O)c3cc4c(C)nn(-c5ccccc5)c4s3)cc2)cc1
• InChI: InChI=1S/C27H23N5O4S2/c1-17-8-12-20(13-9-17)31-38(35,36)22-14-10-19(11-15-22)25(33)28-29-26(34)24-16-23-18(2)30-32(27(23)37-24)21-6-4-3-5-7-21/h3-16,31H,1-2H3,(H,28,33)(H,29,34)
• InChIKey: DCZKUXUQVZBBFN-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 122.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.65
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-4-[[(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)amino]carbamoyl]benzenesulfonamide?

The IUPAC name of N-(4-methylphenyl)-4-[[(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)amino]carbamoyl]benzenesulfonamide (CID 4848832) is N-(4-methylphenyl)-4-[[(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)amino]carbamoyl]benzenesulfonamide.

What is the SMILES notation for N-(4-methylphenyl)-4-[[(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)amino]carbamoyl]benzenesulfonamide?

The canonical SMILES for N-(4-methylphenyl)-4-[[(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)amino]carbamoyl]benzenesulfonamide is Cc1ccc(NS(=O)(=O)c2ccc(C(=O)NNC(=O)c3cc4c(C)nn(-c5ccccc5)c4s3)cc2)cc1.

What is the InChIKey of N-(4-methylphenyl)-4-[[(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)amino]carbamoyl]benzenesulfonamide?

The InChIKey is DCZKUXUQVZBBFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5O4S2/c1-17-8-12-20(13-9-17)31-38(35,36)22-14-10-19(11-15-22)25(33)28-29-26(34)24-16-23-18(2)30-32(27(23)37-24)21-6-4-3-5-7-21/h3-16,31H,1-2H3,(H,28,33)(H,29,34).

What are the key properties of N-(4-methylphenyl)-4-[[(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)amino]carbamoyl]benzenesulfonamide?

N-(4-methylphenyl)-4-[[(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)amino]carbamoyl]benzenesulfonamide has a molecular weight of 545.65 g/mol, XLogP of 4.58, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-methylphenyl)-4-[[(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)amino]carbamoyl]benzenesulfonamide is sourced from PubChem (CID 4848832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).