N-[(E)-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]methylideneamino]-4-methylbenzenesulfonamide

C27H22Cl3N3O4S — CID 139388802

About N-[(E)-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]methylideneamino]-4-methylbenzenesulfonamide

N-[(E)-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]methylideneamino]-4-methylbenzenesulfonamide (PubChem CID 139388802) has the molecular formula C27H22Cl3N3O4S and a molecular weight of 590.92 g/mol. Its IUPAC name is N-[(E)-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]methylideneamino]-4-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: N-[(E)-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]methylideneamino]-4-methylbenzenesulfonamide
• PubChem CID: 139388802
• Molecular Formula: C27H22Cl3N3O4S
• Molecular Weight: 590.92 g/mol
• Exact Mass: 589.04
• IUPAC Name: N-[(E)-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]methylideneamino]-4-methylbenzenesulfonamide
• SMILES: Cc1ccc(S(=O)(=O)N/N=C/c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2Cl)cc1
• InChI: InChI=1S/C27H22Cl3N3O4S/c1-16-5-11-20(12-6-16)38(34,35)33-31-14-18-9-10-19(13-24(18)30)36-15-21-26(32-37-27(21)17-7-8-17)25-22(28)3-2-4-23(25)29/h2-6,9-14,17,33H,7-8,15H2,1H3/b31-14+
• InChIKey: FOQOAOYSGIPDFK-XAZZYMPDSA-N
• XLogP: 7.38
• TPSA: 93.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.92
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	1
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-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]methylideneamino]-4-methylbenzenesulfonamide?

The IUPAC name of N-[(E)-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]methylideneamino]-4-methylbenzenesulfonamide (CID 139388802) is N-[(E)-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]methylideneamino]-4-methylbenzenesulfonamide.

What is the SMILES notation for N-[(E)-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]methylideneamino]-4-methylbenzenesulfonamide?

The canonical SMILES for N-[(E)-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]methylideneamino]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N/N=C/c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2Cl)cc1.

What is the InChIKey of N-[(E)-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]methylideneamino]-4-methylbenzenesulfonamide?

The InChIKey is FOQOAOYSGIPDFK-XAZZYMPDSA-N. The full InChI is InChI=1S/C27H22Cl3N3O4S/c1-16-5-11-20(12-6-16)38(34,35)33-31-14-18-9-10-19(13-24(18)30)36-15-21-26(32-37-27(21)17-7-8-17)25-22(28)3-2-4-23(25)29/h2-6,9-14,17,33H,7-8,15H2,1H3/b31-14+.

What are the key properties of N-[(E)-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]methylideneamino]-4-methylbenzenesulfonamide?

N-[(E)-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]methylideneamino]-4-methylbenzenesulfonamide has a molecular weight of 590.92 g/mol, XLogP of 7.38, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]methylideneamino]-4-methylbenzenesulfonamide is sourced from PubChem (CID 139388802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).