N-[3-[1-(3-methoxypropyl)-2,5-dioxo-4-(4-propan-2-ylanilino)pyrrol-3-yl]sulfanylphenyl]-4-nitrobenzamide

C30H30N4O6S — CID 83274363

About N-[3-[1-(3-methoxypropyl)-2,5-dioxo-4-(4-propan-2-ylanilino)pyrrol-3-yl]sulfanylphenyl]-4-nitrobenzamide

N-[3-[1-(3-methoxypropyl)-2,5-dioxo-4-(4-propan-2-ylanilino)pyrrol-3-yl]sulfanylphenyl]-4-nitrobenzamide (PubChem CID 83274363) has the molecular formula C30H30N4O6S and a molecular weight of 574.66 g/mol. Its IUPAC name is N-[3-[1-(3-methoxypropyl)-2,5-dioxo-4-(4-propan-2-ylanilino)pyrrol-3-yl]sulfanylphenyl]-4-nitrobenzamide.

Molecular Properties

• Compound Name: N-[3-[1-(3-methoxypropyl)-2,5-dioxo-4-(4-propan-2-ylanilino)pyrrol-3-yl]sulfanylphenyl]-4-nitrobenzamide
• PubChem CID: 83274363
• Molecular Formula: C30H30N4O6S
• Molecular Weight: 574.66 g/mol
• Exact Mass: 574.19
• IUPAC Name: N-[3-[1-(3-methoxypropyl)-2,5-dioxo-4-(4-propan-2-ylanilino)pyrrol-3-yl]sulfanylphenyl]-4-nitrobenzamide
• SMILES: COCCCN1C(=O)C(Nc2ccc(C(C)C)cc2)=C(Sc2cccc(NC(=O)c3ccc([N+](=O)[O-])cc3)c2)C1=O
• InChI: InChI=1S/C30H30N4O6S/c1-19(2)20-8-12-22(13-9-20)31-26-27(30(37)33(29(26)36)16-5-17-40-3)41-25-7-4-6-23(18-25)32-28(35)21-10-14-24(15-11-21)34(38)39/h4,6-15,18-19,31H,5,16-17H2,1-3H3,(H,32,35)
• InChIKey: IOVBXMNBJLUZFP-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 130.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.66
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-(3-methoxypropyl)-2,5-dioxo-4-(4-propan-2-ylanilino)pyrrol-3-yl]sulfanylphenyl]-4-nitrobenzamide?

The IUPAC name of N-[3-[1-(3-methoxypropyl)-2,5-dioxo-4-(4-propan-2-ylanilino)pyrrol-3-yl]sulfanylphenyl]-4-nitrobenzamide (CID 83274363) is N-[3-[1-(3-methoxypropyl)-2,5-dioxo-4-(4-propan-2-ylanilino)pyrrol-3-yl]sulfanylphenyl]-4-nitrobenzamide.

What is the SMILES notation for N-[3-[1-(3-methoxypropyl)-2,5-dioxo-4-(4-propan-2-ylanilino)pyrrol-3-yl]sulfanylphenyl]-4-nitrobenzamide?

The canonical SMILES for N-[3-[1-(3-methoxypropyl)-2,5-dioxo-4-(4-propan-2-ylanilino)pyrrol-3-yl]sulfanylphenyl]-4-nitrobenzamide is COCCCN1C(=O)C(Nc2ccc(C(C)C)cc2)=C(Sc2cccc(NC(=O)c3ccc([N+](=O)[O-])cc3)c2)C1=O.

What is the InChIKey of N-[3-[1-(3-methoxypropyl)-2,5-dioxo-4-(4-propan-2-ylanilino)pyrrol-3-yl]sulfanylphenyl]-4-nitrobenzamide?

The InChIKey is IOVBXMNBJLUZFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O6S/c1-19(2)20-8-12-22(13-9-20)31-26-27(30(37)33(29(26)36)16-5-17-40-3)41-25-7-4-6-23(18-25)32-28(35)21-10-14-24(15-11-21)34(38)39/h4,6-15,18-19,31H,5,16-17H2,1-3H3,(H,32,35).

What are the key properties of N-[3-[1-(3-methoxypropyl)-2,5-dioxo-4-(4-propan-2-ylanilino)pyrrol-3-yl]sulfanylphenyl]-4-nitrobenzamide?

N-[3-[1-(3-methoxypropyl)-2,5-dioxo-4-(4-propan-2-ylanilino)pyrrol-3-yl]sulfanylphenyl]-4-nitrobenzamide has a molecular weight of 574.66 g/mol, XLogP of 5.79, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-(3-methoxypropyl)-2,5-dioxo-4-(4-propan-2-ylanilino)pyrrol-3-yl]sulfanylphenyl]-4-nitrobenzamide is sourced from PubChem (CID 83274363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).