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

C29H22ClN3O4S — CID 83277780

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

3-chloro-N-[4-[1-(furan-2-ylmethyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide (PubChem CID 83277780) has the molecular formula C29H22ClN3O4S and a molecular weight of 544.03 g/mol. Its IUPAC name is 3-chloro-N-[4-[1-(furan-2-ylmethyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide.

Molecular Properties

• Compound Name: 3-chloro-N-[4-[1-(furan-2-ylmethyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
• PubChem CID: 83277780
• Molecular Formula: C29H22ClN3O4S
• Molecular Weight: 544.03 g/mol
• Exact Mass: 543.10
• IUPAC Name: 3-chloro-N-[4-[1-(furan-2-ylmethyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
• SMILES: Cc1ccc(NC2=C(Sc3ccc(NC(=O)c4cccc(Cl)c4)cc3)C(=O)N(Cc3ccco3)C2=O)cc1
• InChI: InChI=1S/C29H22ClN3O4S/c1-18-7-9-21(10-8-18)31-25-26(29(36)33(28(25)35)17-23-6-3-15-37-23)38-24-13-11-22(12-14-24)32-27(34)19-4-2-5-20(30)16-19/h2-16,31H,17H2,1H3,(H,32,34)
• InChIKey: UVGGTNKRUFFDCT-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 91.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.03
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-chloro-N-[4-[1-(furan-2-ylmethyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide (CID 83277780) is 3-chloro-N-[4-[1-(furan-2-ylmethyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide.

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

The canonical SMILES for 3-chloro-N-[4-[1-(furan-2-ylmethyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide is Cc1ccc(NC2=C(Sc3ccc(NC(=O)c4cccc(Cl)c4)cc3)C(=O)N(Cc3ccco3)C2=O)cc1.

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

The InChIKey is UVGGTNKRUFFDCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22ClN3O4S/c1-18-7-9-21(10-8-18)31-25-26(29(36)33(28(25)35)17-23-6-3-15-37-23)38-24-13-11-22(12-14-24)32-27(34)19-4-2-5-20(30)16-19/h2-16,31H,17H2,1H3,(H,32,34).

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

3-chloro-N-[4-[1-(furan-2-ylmethyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide has a molecular weight of 544.03 g/mol, XLogP of 6.48, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[4-[1-(furan-2-ylmethyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide is sourced from PubChem (CID 83277780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).