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

C27H29FN4O6S — CID 100685205

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

(2S)-2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide (PubChem CID 100685205) has the molecular formula C27H29FN4O6S and a molecular weight of 556.62 g/mol. Its IUPAC name is (2S)-2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide
• PubChem CID: 100685205
• Molecular Formula: C27H29FN4O6S
• Molecular Weight: 556.62 g/mol
• Exact Mass: 556.18
• IUPAC Name: (2S)-2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide
• SMILES: CC(C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C27H29FN4O6S/c1-19(2)29-27(34)20(3)30(17-21-9-11-22(28)12-10-21)26(33)18-31(23-13-15-24(16-14-23)32(35)36)39(37,38)25-7-5-4-6-8-25/h4-16,19-20H,17-18H2,1-3H3,(H,29,34)/t20-/m0/s1
• InChIKey: HXLFLPCAUHZYJK-FQEVSTJZSA-N
• XLogP: 3.87
• TPSA: 129.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.62
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 (2S)-2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide?

The IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide (CID 100685205) is (2S)-2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide.

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

The canonical SMILES for (2S)-2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide is CC(C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1.

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

The InChIKey is HXLFLPCAUHZYJK-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H29FN4O6S/c1-19(2)29-27(34)20(3)30(17-21-9-11-22(28)12-10-21)26(33)18-31(23-13-15-24(16-14-23)32(35)36)39(37,38)25-7-5-4-6-8-25/h4-16,19-20H,17-18H2,1-3H3,(H,29,34)/t20-/m0/s1.

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

(2S)-2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide has a molecular weight of 556.62 g/mol, XLogP of 3.87, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 100685205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).