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

C29H28ClN3O4S — CID 83276896

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

2-chloro-N-[3-[4-(3,4-dimethylanilino)-1-(3-methoxypropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide (PubChem CID 83276896) has the molecular formula C29H28ClN3O4S and a molecular weight of 550.08 g/mol. Its IUPAC name is 2-chloro-N-[3-[4-(3,4-dimethylanilino)-1-(3-methoxypropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[3-[4-(3,4-dimethylanilino)-1-(3-methoxypropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
• PubChem CID: 83276896
• Molecular Formula: C29H28ClN3O4S
• Molecular Weight: 550.08 g/mol
• Exact Mass: 549.15
• IUPAC Name: 2-chloro-N-[3-[4-(3,4-dimethylanilino)-1-(3-methoxypropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
• SMILES: COCCCN1C(=O)C(Nc2ccc(C)c(C)c2)=C(Sc2cccc(NC(=O)c3ccccc3Cl)c2)C1=O
• InChI: InChI=1S/C29H28ClN3O4S/c1-18-12-13-21(16-19(18)2)31-25-26(29(36)33(28(25)35)14-7-15-37-3)38-22-9-6-8-20(17-22)32-27(34)23-10-4-5-11-24(23)30/h4-6,8-13,16-17,31H,7,14-15H2,1-3H3,(H,32,34)
• InChIKey: GPKAHCRDIOOYGY-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.08
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of 2-chloro-N-[3-[4-(3,4-dimethylanilino)-1-(3-methoxypropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide (CID 83276896) is 2-chloro-N-[3-[4-(3,4-dimethylanilino)-1-(3-methoxypropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide.

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

The canonical SMILES for 2-chloro-N-[3-[4-(3,4-dimethylanilino)-1-(3-methoxypropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide is COCCCN1C(=O)C(Nc2ccc(C)c(C)c2)=C(Sc2cccc(NC(=O)c3ccccc3Cl)c2)C1=O.

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

The InChIKey is GPKAHCRDIOOYGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClN3O4S/c1-18-12-13-21(16-19(18)2)31-25-26(29(36)33(28(25)35)14-7-15-37-3)38-22-9-6-8-20(17-22)32-27(34)23-10-4-5-11-24(23)30/h4-6,8-13,16-17,31H,7,14-15H2,1-3H3,(H,32,34).

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

2-chloro-N-[3-[4-(3,4-dimethylanilino)-1-(3-methoxypropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide has a molecular weight of 550.08 g/mol, XLogP of 6.03, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[3-[4-(3,4-dimethylanilino)-1-(3-methoxypropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide is sourced from PubChem (CID 83276896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).