N-[(E)-[2-[[(3-chlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-4-fluorobenzenesulfonamide

C23H20ClFN4O5S — CID 19163059

About N-[(E)-[2-[[(3-chlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-4-fluorobenzenesulfonamide

N-[(E)-[2-[[(3-chlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-4-fluorobenzenesulfonamide (PubChem CID 19163059) has the molecular formula C23H20ClFN4O5S and a molecular weight of 518.95 g/mol. Its IUPAC name is N-[(E)-[2-[[(3-chlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-4-fluorobenzenesulfonamide.

Molecular Properties

• Compound Name: N-[(E)-[2-[[(3-chlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-4-fluorobenzenesulfonamide
• PubChem CID: 19163059
• Molecular Formula: C23H20ClFN4O5S
• Molecular Weight: 518.95 g/mol
• Exact Mass: 518.08
• IUPAC Name: N-[(E)-[2-[[(3-chlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-4-fluorobenzenesulfonamide
• SMILES: Cc1c(C(=O)NNC(=O)c2cccc(Cl)c2)oc2c1/C(=N/NS(=O)(=O)c1ccc(F)cc1)CCC2
• InChI: InChI=1S/C23H20ClFN4O5S/c1-13-20-18(26-29-35(32,33)17-10-8-16(25)9-11-17)6-3-7-19(20)34-21(13)23(31)28-27-22(30)14-4-2-5-15(24)12-14/h2,4-5,8-12,29H,3,6-7H2,1H3,(H,27,30)(H,28,31)/b26-18+
• InChIKey: WIACSCXIGCVTDP-NLRVBDNBSA-N
• XLogP: 3.47
• TPSA: 129.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.95
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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)-[2-[[(3-chlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-4-fluorobenzenesulfonamide?

The IUPAC name of N-[(E)-[2-[[(3-chlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-4-fluorobenzenesulfonamide (CID 19163059) is N-[(E)-[2-[[(3-chlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-4-fluorobenzenesulfonamide.

What is the SMILES notation for N-[(E)-[2-[[(3-chlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-4-fluorobenzenesulfonamide?

The canonical SMILES for N-[(E)-[2-[[(3-chlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-4-fluorobenzenesulfonamide is Cc1c(C(=O)NNC(=O)c2cccc(Cl)c2)oc2c1/C(=N/NS(=O)(=O)c1ccc(F)cc1)CCC2.

What is the InChIKey of N-[(E)-[2-[[(3-chlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-4-fluorobenzenesulfonamide?

The InChIKey is WIACSCXIGCVTDP-NLRVBDNBSA-N. The full InChI is InChI=1S/C23H20ClFN4O5S/c1-13-20-18(26-29-35(32,33)17-10-8-16(25)9-11-17)6-3-7-19(20)34-21(13)23(31)28-27-22(30)14-4-2-5-15(24)12-14/h2,4-5,8-12,29H,3,6-7H2,1H3,(H,27,30)(H,28,31)/b26-18+.

What are the key properties of N-[(E)-[2-[[(3-chlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-4-fluorobenzenesulfonamide?

N-[(E)-[2-[[(3-chlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-4-fluorobenzenesulfonamide has a molecular weight of 518.95 g/mol, XLogP of 3.47, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[2-[[(3-chlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 19163059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).