2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide

C28H32N4O7S — CID 132690985

About 2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide

2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide (PubChem CID 132690985) has the molecular formula C28H32N4O7S and a molecular weight of 568.65 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide.

Molecular Properties

• Compound Name: 2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
• PubChem CID: 132690985
• Molecular Formula: C28H32N4O7S
• Molecular Weight: 568.65 g/mol
• Exact Mass: 568.20
• IUPAC Name: 2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
• SMILES: COc1ccc(CN(C(=O)CN(c2ccc([N+](=O)[O-])cc2)S(=O)(=O)c2ccccc2)C(C)C(=O)NC(C)C)cc1
• InChI: InChI=1S/C28H32N4O7S/c1-20(2)29-28(34)21(3)30(18-22-10-16-25(39-4)17-11-22)27(33)19-31(23-12-14-24(15-13-23)32(35)36)40(37,38)26-8-6-5-7-9-26/h5-17,20-21H,18-19H2,1-4H3,(H,29,34)
• InChIKey: LNWNKNVZIRVANN-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 139.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.65
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide?

The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide (CID 132690985) is 2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide.

What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide?

The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide is COc1ccc(CN(C(=O)CN(c2ccc([N+](=O)[O-])cc2)S(=O)(=O)c2ccccc2)C(C)C(=O)NC(C)C)cc1.

What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide?

The InChIKey is LNWNKNVZIRVANN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O7S/c1-20(2)29-28(34)21(3)30(18-22-10-16-25(39-4)17-11-22)27(33)19-31(23-12-14-24(15-13-23)32(35)36)40(37,38)26-8-6-5-7-9-26/h5-17,20-21H,18-19H2,1-4H3,(H,29,34).

What are the key properties of 2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide?

2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide has a molecular weight of 568.65 g/mol, XLogP of 3.74, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 132690985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).