(2S,4S)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-N-[2-(4-nitroanilino)ethyl]-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide

C31H36N4O9S — CID 23815329

About (2S,4S)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-N-[2-(4-nitroanilino)ethyl]-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide

(2S,4S)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-N-[2-(4-nitroanilino)ethyl]-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 23815329) has the molecular formula C31H36N4O9S and a molecular weight of 640.72 g/mol. Its IUPAC name is (2S,4S)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-N-[2-(4-nitroanilino)ethyl]-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

• Compound Name: (2S,4S)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-N-[2-(4-nitroanilino)ethyl]-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide
• PubChem CID: 23815329
• Molecular Formula: C31H36N4O9S
• Molecular Weight: 640.72 g/mol
• Exact Mass: 640.22
• IUPAC Name: (2S,4S)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-N-[2-(4-nitroanilino)ethyl]-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide
• SMILES: COc1ccc(S(=O)(=O)N(CCO)CCO[C@@H]2C[C@H](c3ccccc3)C=C(C(=O)NCCNc3ccc([N+](=O)[O-])cc3)O2)cc1
• InChI: InChI=1S/C31H36N4O9S/c1-42-27-11-13-28(14-12-27)45(40,41)34(17-19-36)18-20-43-30-22-24(23-5-3-2-4-6-23)21-29(44-30)31(37)33-16-15-32-25-7-9-26(10-8-25)35(38)39/h2-14,21,24,30,32,36H,15-20,22H2,1H3,(H,33,37)/t24-,30+/m1/s1
• InChIKey: WIAIVKLXCNKBCV-HLADLETHSA-N
• XLogP: 3.25
• TPSA: 169.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	640.72
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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'}

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-N-[2-(4-nitroanilino)ethyl]-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide?

The IUPAC name of (2S,4S)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-N-[2-(4-nitroanilino)ethyl]-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide (CID 23815329) is (2S,4S)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-N-[2-(4-nitroanilino)ethyl]-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide.

What is the SMILES notation for (2S,4S)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-N-[2-(4-nitroanilino)ethyl]-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide?

The canonical SMILES for (2S,4S)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-N-[2-(4-nitroanilino)ethyl]-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide is COc1ccc(S(=O)(=O)N(CCO)CCO[C@@H]2C[C@H](c3ccccc3)C=C(C(=O)NCCNc3ccc([N+](=O)[O-])cc3)O2)cc1.

What is the InChIKey of (2S,4S)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-N-[2-(4-nitroanilino)ethyl]-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide?

The InChIKey is WIAIVKLXCNKBCV-HLADLETHSA-N. The full InChI is InChI=1S/C31H36N4O9S/c1-42-27-11-13-28(14-12-27)45(40,41)34(17-19-36)18-20-43-30-22-24(23-5-3-2-4-6-23)21-29(44-30)31(37)33-16-15-32-25-7-9-26(10-8-25)35(38)39/h2-14,21,24,30,32,36H,15-20,22H2,1H3,(H,33,37)/t24-,30+/m1/s1.

What are the key properties of (2S,4S)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-N-[2-(4-nitroanilino)ethyl]-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide?

(2S,4S)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-N-[2-(4-nitroanilino)ethyl]-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 640.72 g/mol, XLogP of 3.25, 16 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-N-[2-(4-nitroanilino)ethyl]-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 23815329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).