2-chloro-N-[4-[4-(4-methylanilino)-2,5-dioxo-1-propan-2-ylpyrrol-3-yl]sulfanylphenyl]benzamide

C27H24ClN3O3S — CID 83277873

About 2-chloro-N-[4-[4-(4-methylanilino)-2,5-dioxo-1-propan-2-ylpyrrol-3-yl]sulfanylphenyl]benzamide

2-chloro-N-[4-[4-(4-methylanilino)-2,5-dioxo-1-propan-2-ylpyrrol-3-yl]sulfanylphenyl]benzamide (PubChem CID 83277873) has the molecular formula C27H24ClN3O3S and a molecular weight of 506.03 g/mol. Its IUPAC name is 2-chloro-N-[4-[4-(4-methylanilino)-2,5-dioxo-1-propan-2-ylpyrrol-3-yl]sulfanylphenyl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[4-[4-(4-methylanilino)-2,5-dioxo-1-propan-2-ylpyrrol-3-yl]sulfanylphenyl]benzamide
• PubChem CID: 83277873
• Molecular Formula: C27H24ClN3O3S
• Molecular Weight: 506.03 g/mol
• Exact Mass: 505.12
• IUPAC Name: 2-chloro-N-[4-[4-(4-methylanilino)-2,5-dioxo-1-propan-2-ylpyrrol-3-yl]sulfanylphenyl]benzamide
• SMILES: Cc1ccc(NC2=C(Sc3ccc(NC(=O)c4ccccc4Cl)cc3)C(=O)N(C(C)C)C2=O)cc1
• InChI: InChI=1S/C27H24ClN3O3S/c1-16(2)31-26(33)23(29-18-10-8-17(3)9-11-18)24(27(31)34)35-20-14-12-19(13-15-20)30-25(32)21-6-4-5-7-22(21)28/h4-16,29H,1-3H3,(H,30,32)
• InChIKey: XUUSHYKFZGGQEU-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 78.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.03
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-chloro-N-[4-[4-(4-methylanilino)-2,5-dioxo-1-propan-2-ylpyrrol-3-yl]sulfanylphenyl]benzamide (CID 83277873) is 2-chloro-N-[4-[4-(4-methylanilino)-2,5-dioxo-1-propan-2-ylpyrrol-3-yl]sulfanylphenyl]benzamide.

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

The canonical SMILES for 2-chloro-N-[4-[4-(4-methylanilino)-2,5-dioxo-1-propan-2-ylpyrrol-3-yl]sulfanylphenyl]benzamide is Cc1ccc(NC2=C(Sc3ccc(NC(=O)c4ccccc4Cl)cc3)C(=O)N(C(C)C)C2=O)cc1.

What is the InChIKey of 2-chloro-N-[4-[4-(4-methylanilino)-2,5-dioxo-1-propan-2-ylpyrrol-3-yl]sulfanylphenyl]benzamide?

The InChIKey is XUUSHYKFZGGQEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN3O3S/c1-16(2)31-26(33)23(29-18-10-8-17(3)9-11-18)24(27(31)34)35-20-14-12-19(13-15-20)30-25(32)21-6-4-5-7-22(21)28/h4-16,29H,1-3H3,(H,30,32).

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

2-chloro-N-[4-[4-(4-methylanilino)-2,5-dioxo-1-propan-2-ylpyrrol-3-yl]sulfanylphenyl]benzamide has a molecular weight of 506.03 g/mol, XLogP of 6.09, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[4-[4-(4-methylanilino)-2,5-dioxo-1-propan-2-ylpyrrol-3-yl]sulfanylphenyl]benzamide is sourced from PubChem (CID 83277873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).