4-[(2R,3S,5S)-5-[[2-(4-chlorophenyl)phenyl]methyl]-3-prop-1-en-2-yloxan-2-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide

C48H51ClN4O7S2 — CID 175655072

About 4-[(2R,3S,5S)-5-[[2-(4-chlorophenyl)phenyl]methyl]-3-prop-1-en-2-yloxan-2-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide

4-[(2R,3S,5S)-5-[[2-(4-chlorophenyl)phenyl]methyl]-3-prop-1-en-2-yloxan-2-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide (PubChem CID 175655072) has the molecular formula C48H51ClN4O7S2 and a molecular weight of 895.54 g/mol. Its IUPAC name is 4-[(2R,3S,5S)-5-[[2-(4-chlorophenyl)phenyl]methyl]-3-prop-1-en-2-yloxan-2-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide.

Molecular Properties

• Compound Name: 4-[(2R,3S,5S)-5-[[2-(4-chlorophenyl)phenyl]methyl]-3-prop-1-en-2-yloxan-2-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide
• PubChem CID: 175655072
• Molecular Formula: C48H51ClN4O7S2
• Molecular Weight: 895.54 g/mol
• Exact Mass: 894.29
• IUPAC Name: 4-[(2R,3S,5S)-5-[[2-(4-chlorophenyl)phenyl]methyl]-3-prop-1-en-2-yloxan-2-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide
• SMILES: C=C(C)[C@@H]1C[C@@H](Cc2ccccc2-c2ccc(Cl)cc2)CO[C@H]1c1ccc(C(=O)NS(=O)(=O)c2ccc(N[C@H](CCN3CCOCC3)CSc3ccccc3)c([N+](=O)[O-])c2)cc1
• InChI: InChI=1S/C48H51ClN4O7S2/c1-33(2)44-29-34(28-38-8-6-7-11-43(38)35-16-18-39(49)19-17-35)31-60-47(44)36-12-14-37(15-13-36)48(54)51-62(57,58)42-20-21-45(46(30-42)53(55)56)50-40(22-23-52-24-26-59-27-25-52)32-61-41-9-4-3-5-10-41/h3-21,30,34,40,44,47,50H,1,22-29,31-32H2,2H3,(H,51,54)/t34-,40-,44+,47+/m1/s1
• InChIKey: IKCLEPIJVVYSHX-NKLVZHEESA-N
• XLogP: 9.84
• TPSA: 140.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	895.54
LogP ≤ 5	9.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', '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 4-[(2R,3S,5S)-5-[[2-(4-chlorophenyl)phenyl]methyl]-3-prop-1-en-2-yloxan-2-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide?

The IUPAC name of 4-[(2R,3S,5S)-5-[[2-(4-chlorophenyl)phenyl]methyl]-3-prop-1-en-2-yloxan-2-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide (CID 175655072) is 4-[(2R,3S,5S)-5-[[2-(4-chlorophenyl)phenyl]methyl]-3-prop-1-en-2-yloxan-2-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide.

What is the SMILES notation for 4-[(2R,3S,5S)-5-[[2-(4-chlorophenyl)phenyl]methyl]-3-prop-1-en-2-yloxan-2-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide?

The canonical SMILES for 4-[(2R,3S,5S)-5-[[2-(4-chlorophenyl)phenyl]methyl]-3-prop-1-en-2-yloxan-2-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide is C=C(C)[C@@H]1C[C@@H](Cc2ccccc2-c2ccc(Cl)cc2)CO[C@H]1c1ccc(C(=O)NS(=O)(=O)c2ccc(N[C@H](CCN3CCOCC3)CSc3ccccc3)c([N+](=O)[O-])c2)cc1.

What is the InChIKey of 4-[(2R,3S,5S)-5-[[2-(4-chlorophenyl)phenyl]methyl]-3-prop-1-en-2-yloxan-2-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide?

The InChIKey is IKCLEPIJVVYSHX-NKLVZHEESA-N. The full InChI is InChI=1S/C48H51ClN4O7S2/c1-33(2)44-29-34(28-38-8-6-7-11-43(38)35-16-18-39(49)19-17-35)31-60-47(44)36-12-14-37(15-13-36)48(54)51-62(57,58)42-20-21-45(46(30-42)53(55)56)50-40(22-23-52-24-26-59-27-25-52)32-61-41-9-4-3-5-10-41/h3-21,30,34,40,44,47,50H,1,22-29,31-32H2,2H3,(H,51,54)/t34-,40-,44+,47+/m1/s1.

What are the key properties of 4-[(2R,3S,5S)-5-[[2-(4-chlorophenyl)phenyl]methyl]-3-prop-1-en-2-yloxan-2-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide?

4-[(2R,3S,5S)-5-[[2-(4-chlorophenyl)phenyl]methyl]-3-prop-1-en-2-yloxan-2-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide has a molecular weight of 895.54 g/mol, XLogP of 9.84, 17 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2R,3S,5S)-5-[[2-(4-chlorophenyl)phenyl]methyl]-3-prop-1-en-2-yloxan-2-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide is sourced from PubChem (CID 175655072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).