(2S)-2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide

C36H36Cl2N4O6S — CID 100658374

About (2S)-2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide

(2S)-2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide (PubChem CID 100658374) has the molecular formula C36H36Cl2N4O6S and a molecular weight of 723.68 g/mol. Its IUPAC name is (2S)-2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
• PubChem CID: 100658374
• Molecular Formula: C36H36Cl2N4O6S
• Molecular Weight: 723.68 g/mol
• Exact Mass: 722.17
• IUPAC Name: (2S)-2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
• SMILES: O=C(NC1CCCCC1)[C@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C36H36Cl2N4O6S/c37-32-17-10-18-33(38)31(32)24-40(34(23-26-11-4-1-5-12-26)36(44)39-27-13-6-2-7-14-27)35(43)25-41(28-19-21-29(22-20-28)42(45)46)49(47,48)30-15-8-3-9-16-30/h1,3-5,8-12,15-22,27,34H,2,6-7,13-14,23-25H2,(H,39,44)/t34-/m0/s1
• InChIKey: BFHHNVWTBQOURA-UMSFTDKQSA-N
• XLogP: 7.19
• TPSA: 129.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.68
LogP ≤ 5	7.19
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]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?

The IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide (CID 100658374) is (2S)-2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide.

What is the SMILES notation for (2S)-2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?

The canonical SMILES for (2S)-2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide is O=C(NC1CCCCC1)[C@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)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]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?

The InChIKey is BFHHNVWTBQOURA-UMSFTDKQSA-N. The full InChI is InChI=1S/C36H36Cl2N4O6S/c37-32-17-10-18-33(38)31(32)24-40(34(23-26-11-4-1-5-12-26)36(44)39-27-13-6-2-7-14-27)35(43)25-41(28-19-21-29(22-20-28)42(45)46)49(47,48)30-15-8-3-9-16-30/h1,3-5,8-12,15-22,27,34H,2,6-7,13-14,23-25H2,(H,39,44)/t34-/m0/s1.

What are the key properties of (2S)-2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?

(2S)-2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide has a molecular weight of 723.68 g/mol, XLogP of 7.19, 13 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]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide is sourced from PubChem (CID 100658374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).