(2S)-2-[(4-methylphenyl)sulfonylamino]-N-(4-morpholin-4-ylphenyl)-N'-(4-nitrophenyl)pentanediamide

C56H62N10O14S2 — CID 159601767

About (2S)-2-[(4-methylphenyl)sulfonylamino]-N-(4-morpholin-4-ylphenyl)-N'-(4-nitrophenyl)pentanediamide

(2S)-2-[(4-methylphenyl)sulfonylamino]-N-(4-morpholin-4-ylphenyl)-N'-(4-nitrophenyl)pentanediamide (PubChem CID 159601767) has the molecular formula C56H62N10O14S2 and a molecular weight of 1163.30 g/mol. Its IUPAC name is (2S)-2-[(4-methylphenyl)sulfonylamino]-N-(4-morpholin-4-ylphenyl)-N'-(4-nitrophenyl)pentanediamide.

Molecular Properties

• Compound Name: (2S)-2-[(4-methylphenyl)sulfonylamino]-N-(4-morpholin-4-ylphenyl)-N'-(4-nitrophenyl)pentanediamide
• PubChem CID: 159601767
• Molecular Formula: C56H62N10O14S2
• Molecular Weight: 1163.30 g/mol
• Exact Mass: 1162.39
• IUPAC Name: (2S)-2-[(4-methylphenyl)sulfonylamino]-N-(4-morpholin-4-ylphenyl)-N'-(4-nitrophenyl)pentanediamide
• SMILES: Cc1ccc(S(=O)(=O)N[C@@H](CCC(=O)Nc2ccc([N+](=O)[O-])cc2)C(=O)Nc2ccc(N3CCOCC3)cc2)cc1.Cc1ccc(S(=O)(=O)N[C@@H](CCC(=O)Nc2ccc([N+](=O)[O-])cc2)C(=O)Nc2ccc(N3CCOCC3)cc2)cc1
• InChI: InChI=1S/2C28H31N5O7S/c2*1-20-2-12-25(13-3-20)41(38,39)31-26(14-15-27(34)29-21-6-10-24(11-7-21)33(36)37)28(35)30-22-4-8-23(9-5-22)32-16-18-40-19-17-32/h2*2-13,26,31H,14-19H2,1H3,(H,29,34)(H,30,35)/t2*26-/m00/s1
• InChIKey: MLOKIOWANYBFHN-ZZTRQEOOSA-N
• XLogP: 6.89
• TPSA: 319.96 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 22
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1163.30
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-[(4-methylphenyl)sulfonylamino]-N-(4-morpholin-4-ylphenyl)-N'-(4-nitrophenyl)pentanediamide?

The IUPAC name of (2S)-2-[(4-methylphenyl)sulfonylamino]-N-(4-morpholin-4-ylphenyl)-N'-(4-nitrophenyl)pentanediamide (CID 159601767) is (2S)-2-[(4-methylphenyl)sulfonylamino]-N-(4-morpholin-4-ylphenyl)-N'-(4-nitrophenyl)pentanediamide.

What is the SMILES notation for (2S)-2-[(4-methylphenyl)sulfonylamino]-N-(4-morpholin-4-ylphenyl)-N'-(4-nitrophenyl)pentanediamide?

The canonical SMILES for (2S)-2-[(4-methylphenyl)sulfonylamino]-N-(4-morpholin-4-ylphenyl)-N'-(4-nitrophenyl)pentanediamide is Cc1ccc(S(=O)(=O)N[C@@H](CCC(=O)Nc2ccc([N+](=O)[O-])cc2)C(=O)Nc2ccc(N3CCOCC3)cc2)cc1.Cc1ccc(S(=O)(=O)N[C@@H](CCC(=O)Nc2ccc([N+](=O)[O-])cc2)C(=O)Nc2ccc(N3CCOCC3)cc2)cc1.

What is the InChIKey of (2S)-2-[(4-methylphenyl)sulfonylamino]-N-(4-morpholin-4-ylphenyl)-N'-(4-nitrophenyl)pentanediamide?

The InChIKey is MLOKIOWANYBFHN-ZZTRQEOOSA-N. The full InChI is InChI=1S/2C28H31N5O7S/c2*1-20-2-12-25(13-3-20)41(38,39)31-26(14-15-27(34)29-21-6-10-24(11-7-21)33(36)37)28(35)30-22-4-8-23(9-5-22)32-16-18-40-19-17-32/h2*2-13,26,31H,14-19H2,1H3,(H,29,34)(H,30,35)/t2*26-/m00/s1.

What are the key properties of (2S)-2-[(4-methylphenyl)sulfonylamino]-N-(4-morpholin-4-ylphenyl)-N'-(4-nitrophenyl)pentanediamide?

(2S)-2-[(4-methylphenyl)sulfonylamino]-N-(4-morpholin-4-ylphenyl)-N'-(4-nitrophenyl)pentanediamide has a molecular weight of 1163.30 g/mol, XLogP of 6.89, 22 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(4-methylphenyl)sulfonylamino]-N-(4-morpholin-4-ylphenyl)-N'-(4-nitrophenyl)pentanediamide is sourced from PubChem (CID 159601767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).