N-[4-[(6-chloropyridazin-3-yl)sulfamoyl]phenyl]-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide

C27H21ClN4O3S2 — CID 110500680

About N-[4-[(6-chloropyridazin-3-yl)sulfamoyl]phenyl]-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide

N-[4-[(6-chloropyridazin-3-yl)sulfamoyl]phenyl]-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide (PubChem CID 110500680) has the molecular formula C27H21ClN4O3S2 and a molecular weight of 549.08 g/mol. Its IUPAC name is N-[4-[(6-chloropyridazin-3-yl)sulfamoyl]phenyl]-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[(6-chloropyridazin-3-yl)sulfamoyl]phenyl]-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
• PubChem CID: 110500680
• Molecular Formula: C27H21ClN4O3S2
• Molecular Weight: 549.08 g/mol
• Exact Mass: 548.07
• IUPAC Name: N-[4-[(6-chloropyridazin-3-yl)sulfamoyl]phenyl]-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
• SMILES: Cc1ccc(Cc2c(C(=O)Nc3ccc(S(=O)(=O)Nc4ccc(Cl)nn4)cc3)sc3ccccc23)cc1
• InChI: InChI=1S/C27H21ClN4O3S2/c1-17-6-8-18(9-7-17)16-22-21-4-2-3-5-23(21)36-26(22)27(33)29-19-10-12-20(13-11-19)37(34,35)32-25-15-14-24(28)30-31-25/h2-15H,16H2,1H3,(H,29,33)(H,31,32)
• InChIKey: SCYXEBJPEDSFNA-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 101.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.08
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-[(6-chloropyridazin-3-yl)sulfamoyl]phenyl]-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide?

The IUPAC name of N-[4-[(6-chloropyridazin-3-yl)sulfamoyl]phenyl]-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide (CID 110500680) is N-[4-[(6-chloropyridazin-3-yl)sulfamoyl]phenyl]-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide.

What is the SMILES notation for N-[4-[(6-chloropyridazin-3-yl)sulfamoyl]phenyl]-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide?

The canonical SMILES for N-[4-[(6-chloropyridazin-3-yl)sulfamoyl]phenyl]-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide is Cc1ccc(Cc2c(C(=O)Nc3ccc(S(=O)(=O)Nc4ccc(Cl)nn4)cc3)sc3ccccc23)cc1.

What is the InChIKey of N-[4-[(6-chloropyridazin-3-yl)sulfamoyl]phenyl]-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide?

The InChIKey is SCYXEBJPEDSFNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClN4O3S2/c1-17-6-8-18(9-7-17)16-22-21-4-2-3-5-23(21)36-26(22)27(33)29-19-10-12-20(13-11-19)37(34,35)32-25-15-14-24(28)30-31-25/h2-15H,16H2,1H3,(H,29,33)(H,31,32).

What are the key properties of N-[4-[(6-chloropyridazin-3-yl)sulfamoyl]phenyl]-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide?

N-[4-[(6-chloropyridazin-3-yl)sulfamoyl]phenyl]-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide has a molecular weight of 549.08 g/mol, XLogP of 6.30, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(6-chloropyridazin-3-yl)sulfamoyl]phenyl]-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 110500680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).