3-chloro-N-[4-[4-(2-methoxy-5-methylanilino)-1-(3-methoxypropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide

C29H28ClN3O5S — CID 83276063

About 3-chloro-N-[4-[4-(2-methoxy-5-methylanilino)-1-(3-methoxypropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide

3-chloro-N-[4-[4-(2-methoxy-5-methylanilino)-1-(3-methoxypropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide (PubChem CID 83276063) has the molecular formula C29H28ClN3O5S and a molecular weight of 566.08 g/mol. Its IUPAC name is 3-chloro-N-[4-[4-(2-methoxy-5-methylanilino)-1-(3-methoxypropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide.

Molecular Properties

• Compound Name: 3-chloro-N-[4-[4-(2-methoxy-5-methylanilino)-1-(3-methoxypropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
• PubChem CID: 83276063
• Molecular Formula: C29H28ClN3O5S
• Molecular Weight: 566.08 g/mol
• Exact Mass: 565.14
• IUPAC Name: 3-chloro-N-[4-[4-(2-methoxy-5-methylanilino)-1-(3-methoxypropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
• SMILES: COCCCN1C(=O)C(Nc2cc(C)ccc2OC)=C(Sc2ccc(NC(=O)c3cccc(Cl)c3)cc2)C1=O
• InChI: InChI=1S/C29H28ClN3O5S/c1-18-8-13-24(38-3)23(16-18)32-25-26(29(36)33(28(25)35)14-5-15-37-2)39-22-11-9-21(10-12-22)31-27(34)19-6-4-7-20(30)17-19/h4,6-13,16-17,32H,5,14-15H2,1-3H3,(H,31,34)
• InChIKey: DKXFKZXAIOBHPC-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.08
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-[4-(2-methoxy-5-methylanilino)-1-(3-methoxypropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide?

The IUPAC name of 3-chloro-N-[4-[4-(2-methoxy-5-methylanilino)-1-(3-methoxypropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide (CID 83276063) is 3-chloro-N-[4-[4-(2-methoxy-5-methylanilino)-1-(3-methoxypropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide.

What is the SMILES notation for 3-chloro-N-[4-[4-(2-methoxy-5-methylanilino)-1-(3-methoxypropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide?

The canonical SMILES for 3-chloro-N-[4-[4-(2-methoxy-5-methylanilino)-1-(3-methoxypropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide is COCCCN1C(=O)C(Nc2cc(C)ccc2OC)=C(Sc2ccc(NC(=O)c3cccc(Cl)c3)cc2)C1=O.

What is the InChIKey of 3-chloro-N-[4-[4-(2-methoxy-5-methylanilino)-1-(3-methoxypropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide?

The InChIKey is DKXFKZXAIOBHPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClN3O5S/c1-18-8-13-24(38-3)23(16-18)32-25-26(29(36)33(28(25)35)14-5-15-37-2)39-22-11-9-21(10-12-22)31-27(34)19-6-4-7-20(30)17-19/h4,6-13,16-17,32H,5,14-15H2,1-3H3,(H,31,34).

What are the key properties of 3-chloro-N-[4-[4-(2-methoxy-5-methylanilino)-1-(3-methoxypropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide?

3-chloro-N-[4-[4-(2-methoxy-5-methylanilino)-1-(3-methoxypropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide has a molecular weight of 566.08 g/mol, XLogP of 5.73, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[4-[4-(2-methoxy-5-methylanilino)-1-(3-methoxypropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide is sourced from PubChem (CID 83276063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).