4-[[2-(5-chloro-1,3-benzoxazol-2-yl)-3-oxoprop-1-enyl]amino]-3-methoxy-N-(3-methylphenyl)benzenesulfonamide

C24H20ClN3O5S — CID 4126791

About 4-[[2-(5-chloro-1,3-benzoxazol-2-yl)-3-oxoprop-1-enyl]amino]-3-methoxy-N-(3-methylphenyl)benzenesulfonamide

4-[[2-(5-chloro-1,3-benzoxazol-2-yl)-3-oxoprop-1-enyl]amino]-3-methoxy-N-(3-methylphenyl)benzenesulfonamide (PubChem CID 4126791) has the molecular formula C24H20ClN3O5S and a molecular weight of 497.96 g/mol. Its IUPAC name is 4-[[2-(5-chloro-1,3-benzoxazol-2-yl)-3-oxoprop-1-enyl]amino]-3-methoxy-N-(3-methylphenyl)benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[[2-(5-chloro-1,3-benzoxazol-2-yl)-3-oxoprop-1-enyl]amino]-3-methoxy-N-(3-methylphenyl)benzenesulfonamide
• PubChem CID: 4126791
• Molecular Formula: C24H20ClN3O5S
• Molecular Weight: 497.96 g/mol
• Exact Mass: 497.08
• IUPAC Name: 4-[[2-(5-chloro-1,3-benzoxazol-2-yl)-3-oxoprop-1-enyl]amino]-3-methoxy-N-(3-methylphenyl)benzenesulfonamide
• SMILES: COc1cc(S(=O)(=O)Nc2cccc(C)c2)ccc1NC=C(C=O)c1nc2cc(Cl)ccc2o1
• InChI: InChI=1S/C24H20ClN3O5S/c1-15-4-3-5-18(10-15)28-34(30,31)19-7-8-20(23(12-19)32-2)26-13-16(14-29)24-27-21-11-17(25)6-9-22(21)33-24/h3-14,26,28H,1-2H3
• InChIKey: RERIUHYWQWVTKV-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 110.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.96
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(5-chloro-1,3-benzoxazol-2-yl)-3-oxoprop-1-enyl]amino]-3-methoxy-N-(3-methylphenyl)benzenesulfonamide?

The IUPAC name of 4-[[2-(5-chloro-1,3-benzoxazol-2-yl)-3-oxoprop-1-enyl]amino]-3-methoxy-N-(3-methylphenyl)benzenesulfonamide (CID 4126791) is 4-[[2-(5-chloro-1,3-benzoxazol-2-yl)-3-oxoprop-1-enyl]amino]-3-methoxy-N-(3-methylphenyl)benzenesulfonamide.

What is the SMILES notation for 4-[[2-(5-chloro-1,3-benzoxazol-2-yl)-3-oxoprop-1-enyl]amino]-3-methoxy-N-(3-methylphenyl)benzenesulfonamide?

The canonical SMILES for 4-[[2-(5-chloro-1,3-benzoxazol-2-yl)-3-oxoprop-1-enyl]amino]-3-methoxy-N-(3-methylphenyl)benzenesulfonamide is COc1cc(S(=O)(=O)Nc2cccc(C)c2)ccc1NC=C(C=O)c1nc2cc(Cl)ccc2o1.

What is the InChIKey of 4-[[2-(5-chloro-1,3-benzoxazol-2-yl)-3-oxoprop-1-enyl]amino]-3-methoxy-N-(3-methylphenyl)benzenesulfonamide?

The InChIKey is RERIUHYWQWVTKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN3O5S/c1-15-4-3-5-18(10-15)28-34(30,31)19-7-8-20(23(12-19)32-2)26-13-16(14-29)24-27-21-11-17(25)6-9-22(21)33-24/h3-14,26,28H,1-2H3.

What are the key properties of 4-[[2-(5-chloro-1,3-benzoxazol-2-yl)-3-oxoprop-1-enyl]amino]-3-methoxy-N-(3-methylphenyl)benzenesulfonamide?

4-[[2-(5-chloro-1,3-benzoxazol-2-yl)-3-oxoprop-1-enyl]amino]-3-methoxy-N-(3-methylphenyl)benzenesulfonamide has a molecular weight of 497.96 g/mol, XLogP of 5.25, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-(5-chloro-1,3-benzoxazol-2-yl)-3-oxoprop-1-enyl]amino]-3-methoxy-N-(3-methylphenyl)benzenesulfonamide is sourced from PubChem (CID 4126791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).