4-(4-fluorophenyl)-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide

C33H33FN4O6S2 — CID 155569283

About 4-(4-fluorophenyl)-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide

4-(4-fluorophenyl)-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide (PubChem CID 155569283) has the molecular formula C33H33FN4O6S2 and a molecular weight of 664.78 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide.

Molecular Properties

• Compound Name: 4-(4-fluorophenyl)-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide
• PubChem CID: 155569283
• Molecular Formula: C33H33FN4O6S2
• Molecular Weight: 664.78 g/mol
• Exact Mass: 664.18
• IUPAC Name: 4-(4-fluorophenyl)-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide
• SMILES: O=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c([N+](=O)[O-])c1)c1ccc(-c2ccc(F)cc2)cc1
• InChI: InChI=1S/C33H33FN4O6S2/c34-27-12-10-25(11-13-27)24-6-8-26(9-7-24)33(39)36-46(42,43)30-14-15-31(32(22-30)38(40)41)35-28(16-17-37-18-20-44-21-19-37)23-45-29-4-2-1-3-5-29/h1-15,22,28,35H,16-21,23H2,(H,36,39)/t28-/m1/s1
• InChIKey: MYJSNJIVDDYHMU-MUUNZHRXSA-N
• XLogP: 5.81
• TPSA: 130.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.78
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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 4-(4-fluorophenyl)-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide?

The IUPAC name of 4-(4-fluorophenyl)-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide (CID 155569283) is 4-(4-fluorophenyl)-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide.

What is the SMILES notation for 4-(4-fluorophenyl)-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide?

The canonical SMILES for 4-(4-fluorophenyl)-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide is O=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c([N+](=O)[O-])c1)c1ccc(-c2ccc(F)cc2)cc1.

What is the InChIKey of 4-(4-fluorophenyl)-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide?

The InChIKey is MYJSNJIVDDYHMU-MUUNZHRXSA-N. The full InChI is InChI=1S/C33H33FN4O6S2/c34-27-12-10-25(11-13-27)24-6-8-26(9-7-24)33(39)36-46(42,43)30-14-15-31(32(22-30)38(40)41)35-28(16-17-37-18-20-44-21-19-37)23-45-29-4-2-1-3-5-29/h1-15,22,28,35H,16-21,23H2,(H,36,39)/t28-/m1/s1.

What are the key properties of 4-(4-fluorophenyl)-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide?

4-(4-fluorophenyl)-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide has a molecular weight of 664.78 g/mol, XLogP of 5.81, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-fluorophenyl)-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide is sourced from PubChem (CID 155569283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).