N-[3-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]anilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

C29H27N5O7S — CID 3114470

About N-[3-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]anilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[3-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]anilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 3114470) has the molecular formula C29H27N5O7S and a molecular weight of 589.63 g/mol. Its IUPAC name is N-[3-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]anilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[3-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]anilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 3114470
• Molecular Formula: C29H27N5O7S
• Molecular Weight: 589.63 g/mol
• Exact Mass: 589.16
• IUPAC Name: N-[3-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]anilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: COc1ccc(C=C(NC(=O)c2ccccc2)C(=O)Nc2ccc(S(=O)(=O)Nc3cc(OC)nc(OC)n3)cc2)cc1
• InChI: InChI=1S/C29H27N5O7S/c1-39-22-13-9-19(10-14-22)17-24(31-27(35)20-7-5-4-6-8-20)28(36)30-21-11-15-23(16-12-21)42(37,38)34-25-18-26(40-2)33-29(32-25)41-3/h4-18H,1-3H3,(H,30,36)(H,31,35)(H,32,33,34)
• InChIKey: SHIAFDWUWRQURS-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 157.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.63
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]anilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[3-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]anilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 3114470) is N-[3-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]anilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[3-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]anilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[3-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]anilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is COc1ccc(C=C(NC(=O)c2ccccc2)C(=O)Nc2ccc(S(=O)(=O)Nc3cc(OC)nc(OC)n3)cc2)cc1.

What is the InChIKey of N-[3-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]anilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is SHIAFDWUWRQURS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5O7S/c1-39-22-13-9-19(10-14-22)17-24(31-27(35)20-7-5-4-6-8-20)28(36)30-21-11-15-23(16-12-21)42(37,38)34-25-18-26(40-2)33-29(32-25)41-3/h4-18H,1-3H3,(H,30,36)(H,31,35)(H,32,33,34).

What are the key properties of N-[3-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]anilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

N-[3-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]anilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 589.63 g/mol, XLogP of 3.71, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]anilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 3114470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).