N-[(Z)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide

C32H30BrCl2N3O6S — CID 126190485

About N-[(Z)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide

N-[(Z)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide (PubChem CID 126190485) has the molecular formula C32H30BrCl2N3O6S and a molecular weight of 735.48 g/mol. Its IUPAC name is N-[(Z)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide.

Molecular Properties

• Compound Name: N-[(Z)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide
• PubChem CID: 126190485
• Molecular Formula: C32H30BrCl2N3O6S
• Molecular Weight: 735.48 g/mol
• Exact Mass: 733.04
• IUPAC Name: N-[(Z)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide
• SMILES: CCOc1ccc(S(=O)(=O)N(CC(=O)N/N=C\c2cc(Br)c(OCc3ccc(Cl)cc3Cl)c(OC)c2)c2ccc(C)cc2)cc1
• InChI: InChI=1S/C32H30BrCl2N3O6S/c1-4-43-26-11-13-27(14-12-26)45(40,41)38(25-9-5-21(2)6-10-25)19-31(39)37-36-18-22-15-28(33)32(30(16-22)42-3)44-20-23-7-8-24(34)17-29(23)35/h5-18H,4,19-20H2,1-3H3,(H,37,39)/b36-18-
• InChIKey: FVSOWYQQPRBYNS-VHFSBPNMSA-N
• XLogP: 7.40
• TPSA: 106.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.48
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	1
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-[(Z)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide?

The IUPAC name of N-[(Z)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide (CID 126190485) is N-[(Z)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide.

What is the SMILES notation for N-[(Z)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide?

The canonical SMILES for N-[(Z)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide is CCOc1ccc(S(=O)(=O)N(CC(=O)N/N=C\c2cc(Br)c(OCc3ccc(Cl)cc3Cl)c(OC)c2)c2ccc(C)cc2)cc1.

What is the InChIKey of N-[(Z)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide?

The InChIKey is FVSOWYQQPRBYNS-VHFSBPNMSA-N. The full InChI is InChI=1S/C32H30BrCl2N3O6S/c1-4-43-26-11-13-27(14-12-26)45(40,41)38(25-9-5-21(2)6-10-25)19-31(39)37-36-18-22-15-28(33)32(30(16-22)42-3)44-20-23-7-8-24(34)17-29(23)35/h5-18H,4,19-20H2,1-3H3,(H,37,39)/b36-18-.

What are the key properties of N-[(Z)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide?

N-[(Z)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide has a molecular weight of 735.48 g/mol, XLogP of 7.40, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide is sourced from PubChem (CID 126190485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).