N-[4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(3-fluorophenyl)-2-oxo-1,3-oxazolidine-5-carboxamide

C30H35FN4O6S — CID 69187741

About N-[4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(3-fluorophenyl)-2-oxo-1,3-oxazolidine-5-carboxamide

N-[4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(3-fluorophenyl)-2-oxo-1,3-oxazolidine-5-carboxamide (PubChem CID 69187741) has the molecular formula C30H35FN4O6S and a molecular weight of 598.70 g/mol. Its IUPAC name is N-[4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(3-fluorophenyl)-2-oxo-1,3-oxazolidine-5-carboxamide.

Molecular Properties

• Compound Name: N-[4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(3-fluorophenyl)-2-oxo-1,3-oxazolidine-5-carboxamide
• PubChem CID: 69187741
• Molecular Formula: C30H35FN4O6S
• Molecular Weight: 598.70 g/mol
• Exact Mass: 598.23
• IUPAC Name: N-[4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(3-fluorophenyl)-2-oxo-1,3-oxazolidine-5-carboxamide
• SMILES: CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)C1CN(c2cccc(F)c2)C(=O)O1)S(=O)(=O)c1ccc(N)cc1
• InChI: InChI=1S/C30H35FN4O6S/c1-20(2)17-34(42(39,40)25-13-11-23(32)12-14-25)18-27(36)26(15-21-7-4-3-5-8-21)33-29(37)28-19-35(30(38)41-28)24-10-6-9-22(31)16-24/h3-14,16,20,26-28,36H,15,17-19,32H2,1-2H3,(H,33,37)
• InChIKey: NEHGXHWAAYVUDY-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 142.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.70
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(3-fluorophenyl)-2-oxo-1,3-oxazolidine-5-carboxamide?

The IUPAC name of N-[4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(3-fluorophenyl)-2-oxo-1,3-oxazolidine-5-carboxamide (CID 69187741) is N-[4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(3-fluorophenyl)-2-oxo-1,3-oxazolidine-5-carboxamide.

What is the SMILES notation for N-[4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(3-fluorophenyl)-2-oxo-1,3-oxazolidine-5-carboxamide?

The canonical SMILES for N-[4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(3-fluorophenyl)-2-oxo-1,3-oxazolidine-5-carboxamide is CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)C1CN(c2cccc(F)c2)C(=O)O1)S(=O)(=O)c1ccc(N)cc1.

What is the InChIKey of N-[4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(3-fluorophenyl)-2-oxo-1,3-oxazolidine-5-carboxamide?

The InChIKey is NEHGXHWAAYVUDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35FN4O6S/c1-20(2)17-34(42(39,40)25-13-11-23(32)12-14-25)18-27(36)26(15-21-7-4-3-5-8-21)33-29(37)28-19-35(30(38)41-28)24-10-6-9-22(31)16-24/h3-14,16,20,26-28,36H,15,17-19,32H2,1-2H3,(H,33,37).

What are the key properties of N-[4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(3-fluorophenyl)-2-oxo-1,3-oxazolidine-5-carboxamide?

N-[4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(3-fluorophenyl)-2-oxo-1,3-oxazolidine-5-carboxamide has a molecular weight of 598.70 g/mol, XLogP of 3.17, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(3-fluorophenyl)-2-oxo-1,3-oxazolidine-5-carboxamide is sourced from PubChem (CID 69187741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).