(3E,7E)-N-[3-[3-[(2,3-dimethylphenyl)sulfamoyl]anilino]-3-oxopropyl]-4,8,12-trimethyltrideca-3,7,11-trienamide

C33H45N3O4S — CID 10393422

About (3E,7E)-N-[3-[3-[(2,3-dimethylphenyl)sulfamoyl]anilino]-3-oxopropyl]-4,8,12-trimethyltrideca-3,7,11-trienamide

(3E,7E)-N-[3-[3-[(2,3-dimethylphenyl)sulfamoyl]anilino]-3-oxopropyl]-4,8,12-trimethyltrideca-3,7,11-trienamide (PubChem CID 10393422) has the molecular formula C33H45N3O4S and a molecular weight of 579.81 g/mol. Its IUPAC name is (3E,7E)-N-[3-[3-[(2,3-dimethylphenyl)sulfamoyl]anilino]-3-oxopropyl]-4,8,12-trimethyltrideca-3,7,11-trienamide.

Molecular Properties

• Compound Name: (3E,7E)-N-[3-[3-[(2,3-dimethylphenyl)sulfamoyl]anilino]-3-oxopropyl]-4,8,12-trimethyltrideca-3,7,11-trienamide
• PubChem CID: 10393422
• Molecular Formula: C33H45N3O4S
• Molecular Weight: 579.81 g/mol
• Exact Mass: 579.31
• IUPAC Name: (3E,7E)-N-[3-[3-[(2,3-dimethylphenyl)sulfamoyl]anilino]-3-oxopropyl]-4,8,12-trimethyltrideca-3,7,11-trienamide
• SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CC(=O)NCCC(=O)Nc1cccc(S(=O)(=O)Nc2cccc(C)c2C)c1
• InChI: InChI=1S/C33H45N3O4S/c1-24(2)11-7-12-25(3)13-8-14-26(4)19-20-32(37)34-22-21-33(38)35-29-16-10-17-30(23-29)41(39,40)36-31-18-9-15-27(5)28(31)6/h9-11,13,15-19,23,36H,7-8,12,14,20-22H2,1-6H3,(H,34,37)(H,35,38)/b25-13+,26-19+
• InChIKey: GYEIMWDCOLSUKW-OXSKGNKOSA-N
• XLogP: 7.36
• TPSA: 104.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.81
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3E,7E)-N-[3-[3-[(2,3-dimethylphenyl)sulfamoyl]anilino]-3-oxopropyl]-4,8,12-trimethyltrideca-3,7,11-trienamide?

The IUPAC name of (3E,7E)-N-[3-[3-[(2,3-dimethylphenyl)sulfamoyl]anilino]-3-oxopropyl]-4,8,12-trimethyltrideca-3,7,11-trienamide (CID 10393422) is (3E,7E)-N-[3-[3-[(2,3-dimethylphenyl)sulfamoyl]anilino]-3-oxopropyl]-4,8,12-trimethyltrideca-3,7,11-trienamide.

What is the SMILES notation for (3E,7E)-N-[3-[3-[(2,3-dimethylphenyl)sulfamoyl]anilino]-3-oxopropyl]-4,8,12-trimethyltrideca-3,7,11-trienamide?

The canonical SMILES for (3E,7E)-N-[3-[3-[(2,3-dimethylphenyl)sulfamoyl]anilino]-3-oxopropyl]-4,8,12-trimethyltrideca-3,7,11-trienamide is CC(C)=CCC/C(C)=C/CC/C(C)=C/CC(=O)NCCC(=O)Nc1cccc(S(=O)(=O)Nc2cccc(C)c2C)c1.

What is the InChIKey of (3E,7E)-N-[3-[3-[(2,3-dimethylphenyl)sulfamoyl]anilino]-3-oxopropyl]-4,8,12-trimethyltrideca-3,7,11-trienamide?

The InChIKey is GYEIMWDCOLSUKW-OXSKGNKOSA-N. The full InChI is InChI=1S/C33H45N3O4S/c1-24(2)11-7-12-25(3)13-8-14-26(4)19-20-32(37)34-22-21-33(38)35-29-16-10-17-30(23-29)41(39,40)36-31-18-9-15-27(5)28(31)6/h9-11,13,15-19,23,36H,7-8,12,14,20-22H2,1-6H3,(H,34,37)(H,35,38)/b25-13+,26-19+.

What are the key properties of (3E,7E)-N-[3-[3-[(2,3-dimethylphenyl)sulfamoyl]anilino]-3-oxopropyl]-4,8,12-trimethyltrideca-3,7,11-trienamide?

(3E,7E)-N-[3-[3-[(2,3-dimethylphenyl)sulfamoyl]anilino]-3-oxopropyl]-4,8,12-trimethyltrideca-3,7,11-trienamide has a molecular weight of 579.81 g/mol, XLogP of 7.36, 15 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3E,7E)-N-[3-[3-[(2,3-dimethylphenyl)sulfamoyl]anilino]-3-oxopropyl]-4,8,12-trimethyltrideca-3,7,11-trienamide is sourced from PubChem (CID 10393422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).