(4E)-4-(4-acetamidophenyl)sulfonylimino-N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-1-oxonaphthalene-2-carboxamide

C38H45N3O6S — CID 12525045

About (4E)-4-(4-acetamidophenyl)sulfonylimino-N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-1-oxonaphthalene-2-carboxamide

(4E)-4-(4-acetamidophenyl)sulfonylimino-N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-1-oxonaphthalene-2-carboxamide (PubChem CID 12525045) has the molecular formula C38H45N3O6S and a molecular weight of 671.86 g/mol. Its IUPAC name is (4E)-4-(4-acetamidophenyl)sulfonylimino-N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-1-oxonaphthalene-2-carboxamide.

Molecular Properties

• Compound Name: (4E)-4-(4-acetamidophenyl)sulfonylimino-N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-1-oxonaphthalene-2-carboxamide
• PubChem CID: 12525045
• Molecular Formula: C38H45N3O6S
• Molecular Weight: 671.86 g/mol
• Exact Mass: 671.30
• IUPAC Name: (4E)-4-(4-acetamidophenyl)sulfonylimino-N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-1-oxonaphthalene-2-carboxamide
• SMILES: CCC(C)(C)c1ccc(OCCCNC(=O)C2=C/C(=N\S(=O)(=O)c3ccc(NC(C)=O)cc3)c3ccccc3C2=O)c(C(C)(C)CC)c1
• InChI: InChI=1S/C38H45N3O6S/c1-8-37(4,5)26-15-20-34(32(23-26)38(6,7)9-2)47-22-12-21-39-36(44)31-24-33(29-13-10-11-14-30(29)35(31)43)41-48(45,46)28-18-16-27(17-19-28)40-25(3)42/h10-11,13-20,23-24H,8-9,12,21-22H2,1-7H3,(H,39,44)(H,40,42)/b41-33+
• InChIKey: INQMLUFSUFKRME-ZSJGZSGZSA-N
• XLogP: 6.91
• TPSA: 131.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.86
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4E)-4-(4-acetamidophenyl)sulfonylimino-N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-1-oxonaphthalene-2-carboxamide?

The IUPAC name of (4E)-4-(4-acetamidophenyl)sulfonylimino-N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-1-oxonaphthalene-2-carboxamide (CID 12525045) is (4E)-4-(4-acetamidophenyl)sulfonylimino-N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-1-oxonaphthalene-2-carboxamide.

What is the SMILES notation for (4E)-4-(4-acetamidophenyl)sulfonylimino-N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-1-oxonaphthalene-2-carboxamide?

The canonical SMILES for (4E)-4-(4-acetamidophenyl)sulfonylimino-N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-1-oxonaphthalene-2-carboxamide is CCC(C)(C)c1ccc(OCCCNC(=O)C2=C/C(=N\S(=O)(=O)c3ccc(NC(C)=O)cc3)c3ccccc3C2=O)c(C(C)(C)CC)c1.

What is the InChIKey of (4E)-4-(4-acetamidophenyl)sulfonylimino-N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-1-oxonaphthalene-2-carboxamide?

The InChIKey is INQMLUFSUFKRME-ZSJGZSGZSA-N. The full InChI is InChI=1S/C38H45N3O6S/c1-8-37(4,5)26-15-20-34(32(23-26)38(6,7)9-2)47-22-12-21-39-36(44)31-24-33(29-13-10-11-14-30(29)35(31)43)41-48(45,46)28-18-16-27(17-19-28)40-25(3)42/h10-11,13-20,23-24H,8-9,12,21-22H2,1-7H3,(H,39,44)(H,40,42)/b41-33+.

What are the key properties of (4E)-4-(4-acetamidophenyl)sulfonylimino-N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-1-oxonaphthalene-2-carboxamide?

(4E)-4-(4-acetamidophenyl)sulfonylimino-N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-1-oxonaphthalene-2-carboxamide has a molecular weight of 671.86 g/mol, XLogP of 6.91, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-(4-acetamidophenyl)sulfonylimino-N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-1-oxonaphthalene-2-carboxamide is sourced from PubChem (CID 12525045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).