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

C25H24Cl2N4O6S — CID 19159709

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

N-[(E)-[2-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-4-methylbenzenesulfonamide (PubChem CID 19159709) has the molecular formula C25H24Cl2N4O6S and a molecular weight of 579.46 g/mol. Its IUPAC name is N-[(E)-[2-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-4-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: N-[(E)-[2-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-4-methylbenzenesulfonamide
• PubChem CID: 19159709
• Molecular Formula: C25H24Cl2N4O6S
• Molecular Weight: 579.46 g/mol
• Exact Mass: 578.08
• IUPAC Name: N-[(E)-[2-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-4-methylbenzenesulfonamide
• SMILES: Cc1ccc(S(=O)(=O)N/N=C2\CCCc3oc(C(=O)NNC(=O)COc4ccc(Cl)cc4Cl)c(C)c32)cc1
• InChI: InChI=1S/C25H24Cl2N4O6S/c1-14-6-9-17(10-7-14)38(34,35)31-28-19-4-3-5-21-23(19)15(2)24(37-21)25(33)30-29-22(32)13-36-20-11-8-16(26)12-18(20)27/h6-12,31H,3-5,13H2,1-2H3,(H,29,32)(H,30,33)/b28-19+
• InChIKey: GNEQSZFCHLGEPL-TURZUDJPSA-N
• XLogP: 4.06
• TPSA: 139.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.46
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-4-methylbenzenesulfonamide?

The IUPAC name of N-[(E)-[2-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-4-methylbenzenesulfonamide (CID 19159709) is N-[(E)-[2-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-4-methylbenzenesulfonamide.

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

The canonical SMILES for N-[(E)-[2-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N/N=C2\CCCc3oc(C(=O)NNC(=O)COc4ccc(Cl)cc4Cl)c(C)c32)cc1.

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

The InChIKey is GNEQSZFCHLGEPL-TURZUDJPSA-N. The full InChI is InChI=1S/C25H24Cl2N4O6S/c1-14-6-9-17(10-7-14)38(34,35)31-28-19-4-3-5-21-23(19)15(2)24(37-21)25(33)30-29-22(32)13-36-20-11-8-16(26)12-18(20)27/h6-12,31H,3-5,13H2,1-2H3,(H,29,32)(H,30,33)/b28-19+.

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

N-[(E)-[2-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-4-methylbenzenesulfonamide has a molecular weight of 579.46 g/mol, XLogP of 4.06, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[2-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-4-methylbenzenesulfonamide is sourced from PubChem (CID 19159709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).