N-[4-[[(2R)-6-amino-1-phenylsulfanylhexan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-[2-methoxy-4-(3-morpholin-4-ylpropyl)phenyl]benzamide

C39H47N5O7S2 — CID 11607405

About N-[4-[[(2R)-6-amino-1-phenylsulfanylhexan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-[2-methoxy-4-(3-morpholin-4-ylpropyl)phenyl]benzamide

N-[4-[[(2R)-6-amino-1-phenylsulfanylhexan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-[2-methoxy-4-(3-morpholin-4-ylpropyl)phenyl]benzamide (PubChem CID 11607405) has the molecular formula C39H47N5O7S2 and a molecular weight of 761.97 g/mol. Its IUPAC name is N-[4-[[(2R)-6-amino-1-phenylsulfanylhexan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-[2-methoxy-4-(3-morpholin-4-ylpropyl)phenyl]benzamide.

Molecular Properties

• Compound Name: N-[4-[[(2R)-6-amino-1-phenylsulfanylhexan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-[2-methoxy-4-(3-morpholin-4-ylpropyl)phenyl]benzamide
• PubChem CID: 11607405
• Molecular Formula: C39H47N5O7S2
• Molecular Weight: 761.97 g/mol
• Exact Mass: 761.29
• IUPAC Name: N-[4-[[(2R)-6-amino-1-phenylsulfanylhexan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-[2-methoxy-4-(3-morpholin-4-ylpropyl)phenyl]benzamide
• SMILES: COc1cc(CCCN2CCOCC2)ccc1-c1ccc(C(=O)NS(=O)(=O)c2ccc(N[C@H](CCCCN)CSc3ccccc3)c([N+](=O)[O-])c2)cc1
• InChI: InChI=1S/C39H47N5O7S2/c1-50-38-26-29(8-7-21-43-22-24-51-25-23-43)12-18-35(38)30-13-15-31(16-14-30)39(45)42-53(48,49)34-17-19-36(37(27-34)44(46)47)41-32(9-5-6-20-40)28-52-33-10-3-2-4-11-33/h2-4,10-19,26-27,32,41H,5-9,20-25,28,40H2,1H3,(H,42,45)/t32-/m1/s1
• InChIKey: FKXZASURJKOHMN-JGCGQSQUSA-N
• XLogP: 6.36
• TPSA: 166.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	761.97
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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 N-[4-[[(2R)-6-amino-1-phenylsulfanylhexan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-[2-methoxy-4-(3-morpholin-4-ylpropyl)phenyl]benzamide?

The IUPAC name of N-[4-[[(2R)-6-amino-1-phenylsulfanylhexan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-[2-methoxy-4-(3-morpholin-4-ylpropyl)phenyl]benzamide (CID 11607405) is N-[4-[[(2R)-6-amino-1-phenylsulfanylhexan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-[2-methoxy-4-(3-morpholin-4-ylpropyl)phenyl]benzamide.

What is the SMILES notation for N-[4-[[(2R)-6-amino-1-phenylsulfanylhexan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-[2-methoxy-4-(3-morpholin-4-ylpropyl)phenyl]benzamide?

The canonical SMILES for N-[4-[[(2R)-6-amino-1-phenylsulfanylhexan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-[2-methoxy-4-(3-morpholin-4-ylpropyl)phenyl]benzamide is COc1cc(CCCN2CCOCC2)ccc1-c1ccc(C(=O)NS(=O)(=O)c2ccc(N[C@H](CCCCN)CSc3ccccc3)c([N+](=O)[O-])c2)cc1.

What is the InChIKey of N-[4-[[(2R)-6-amino-1-phenylsulfanylhexan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-[2-methoxy-4-(3-morpholin-4-ylpropyl)phenyl]benzamide?

The InChIKey is FKXZASURJKOHMN-JGCGQSQUSA-N. The full InChI is InChI=1S/C39H47N5O7S2/c1-50-38-26-29(8-7-21-43-22-24-51-25-23-43)12-18-35(38)30-13-15-31(16-14-30)39(45)42-53(48,49)34-17-19-36(37(27-34)44(46)47)41-32(9-5-6-20-40)28-52-33-10-3-2-4-11-33/h2-4,10-19,26-27,32,41H,5-9,20-25,28,40H2,1H3,(H,42,45)/t32-/m1/s1.

What are the key properties of N-[4-[[(2R)-6-amino-1-phenylsulfanylhexan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-[2-methoxy-4-(3-morpholin-4-ylpropyl)phenyl]benzamide?

N-[4-[[(2R)-6-amino-1-phenylsulfanylhexan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-[2-methoxy-4-(3-morpholin-4-ylpropyl)phenyl]benzamide has a molecular weight of 761.97 g/mol, XLogP of 6.36, 19 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[(2R)-6-amino-1-phenylsulfanylhexan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-[2-methoxy-4-(3-morpholin-4-ylpropyl)phenyl]benzamide is sourced from PubChem (CID 11607405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).