N-[4-[4-anilino-1-(3-methoxypropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-2,4-dichlorobenzamide

C27H23Cl2N3O4S — CID 83274315

About N-[4-[4-anilino-1-(3-methoxypropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-2,4-dichlorobenzamide

N-[4-[4-anilino-1-(3-methoxypropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-2,4-dichlorobenzamide (PubChem CID 83274315) has the molecular formula C27H23Cl2N3O4S and a molecular weight of 556.47 g/mol. Its IUPAC name is N-[4-[4-anilino-1-(3-methoxypropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-2,4-dichlorobenzamide.

Molecular Properties

• Compound Name: N-[4-[4-anilino-1-(3-methoxypropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-2,4-dichlorobenzamide
• PubChem CID: 83274315
• Molecular Formula: C27H23Cl2N3O4S
• Molecular Weight: 556.47 g/mol
• Exact Mass: 555.08
• IUPAC Name: N-[4-[4-anilino-1-(3-methoxypropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-2,4-dichlorobenzamide
• SMILES: COCCCN1C(=O)C(Nc2ccccc2)=C(Sc2ccc(NC(=O)c3ccc(Cl)cc3Cl)cc2)C1=O
• InChI: InChI=1S/C27H23Cl2N3O4S/c1-36-15-5-14-32-26(34)23(30-18-6-3-2-4-7-18)24(27(32)35)37-20-11-9-19(10-12-20)31-25(33)21-13-8-17(28)16-22(21)29/h2-4,6-13,16,30H,5,14-15H2,1H3,(H,31,33)
• InChIKey: YNWBEMGXHCCSJV-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.47
LogP ≤ 5	6.07
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 N-[4-[4-anilino-1-(3-methoxypropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-2,4-dichlorobenzamide?

The IUPAC name of N-[4-[4-anilino-1-(3-methoxypropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-2,4-dichlorobenzamide (CID 83274315) is N-[4-[4-anilino-1-(3-methoxypropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-2,4-dichlorobenzamide.

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

The canonical SMILES for N-[4-[4-anilino-1-(3-methoxypropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-2,4-dichlorobenzamide is COCCCN1C(=O)C(Nc2ccccc2)=C(Sc2ccc(NC(=O)c3ccc(Cl)cc3Cl)cc2)C1=O.

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

The InChIKey is YNWBEMGXHCCSJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23Cl2N3O4S/c1-36-15-5-14-32-26(34)23(30-18-6-3-2-4-7-18)24(27(32)35)37-20-11-9-19(10-12-20)31-25(33)21-13-8-17(28)16-22(21)29/h2-4,6-13,16,30H,5,14-15H2,1H3,(H,31,33).

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

N-[4-[4-anilino-1-(3-methoxypropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-2,4-dichlorobenzamide has a molecular weight of 556.47 g/mol, XLogP of 6.07, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-anilino-1-(3-methoxypropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-2,4-dichlorobenzamide is sourced from PubChem (CID 83274315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).