2-[5-[(E)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]phenyl]ethenyl]-2-nitrophenoxy]ethyl 4-methylbenzenesulfonate

C31H36N2O8S — CID 130408391

About 2-[5-[(E)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]phenyl]ethenyl]-2-nitrophenoxy]ethyl 4-methylbenzenesulfonate

2-[5-[(E)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]phenyl]ethenyl]-2-nitrophenoxy]ethyl 4-methylbenzenesulfonate (PubChem CID 130408391) has the molecular formula C31H36N2O8S and a molecular weight of 596.70 g/mol. Its IUPAC name is 2-[5-[(E)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]phenyl]ethenyl]-2-nitrophenoxy]ethyl 4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: 2-[5-[(E)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]phenyl]ethenyl]-2-nitrophenoxy]ethyl 4-methylbenzenesulfonate
• PubChem CID: 130408391
• Molecular Formula: C31H36N2O8S
• Molecular Weight: 596.70 g/mol
• Exact Mass: 596.22
• IUPAC Name: 2-[5-[(E)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]phenyl]ethenyl]-2-nitrophenoxy]ethyl 4-methylbenzenesulfonate
• SMILES: Cc1ccc(S(=O)(=O)OCCOc2cc(/C=C/c3ccc(N(C(=O)OC(C)(C)C)C(C)C)cc3)ccc2[N+](=O)[O-])cc1
• InChI: InChI=1S/C31H36N2O8S/c1-22(2)32(30(34)41-31(4,5)6)26-14-11-24(12-15-26)9-10-25-13-18-28(33(35)36)29(21-25)39-19-20-40-42(37,38)27-16-7-23(3)8-17-27/h7-18,21-22H,19-20H2,1-6H3/b10-9+
• InChIKey: BNKGRZCIVQOGAB-MDZDMXLPSA-N
• XLogP: 7.01
• TPSA: 125.28 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.70
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(E)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]phenyl]ethenyl]-2-nitrophenoxy]ethyl 4-methylbenzenesulfonate?

The IUPAC name of 2-[5-[(E)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]phenyl]ethenyl]-2-nitrophenoxy]ethyl 4-methylbenzenesulfonate (CID 130408391) is 2-[5-[(E)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]phenyl]ethenyl]-2-nitrophenoxy]ethyl 4-methylbenzenesulfonate.

What is the SMILES notation for 2-[5-[(E)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]phenyl]ethenyl]-2-nitrophenoxy]ethyl 4-methylbenzenesulfonate?

The canonical SMILES for 2-[5-[(E)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]phenyl]ethenyl]-2-nitrophenoxy]ethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCOc2cc(/C=C/c3ccc(N(C(=O)OC(C)(C)C)C(C)C)cc3)ccc2[N+](=O)[O-])cc1.

What is the InChIKey of 2-[5-[(E)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]phenyl]ethenyl]-2-nitrophenoxy]ethyl 4-methylbenzenesulfonate?

The InChIKey is BNKGRZCIVQOGAB-MDZDMXLPSA-N. The full InChI is InChI=1S/C31H36N2O8S/c1-22(2)32(30(34)41-31(4,5)6)26-14-11-24(12-15-26)9-10-25-13-18-28(33(35)36)29(21-25)39-19-20-40-42(37,38)27-16-7-23(3)8-17-27/h7-18,21-22H,19-20H2,1-6H3/b10-9+.

What are the key properties of 2-[5-[(E)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]phenyl]ethenyl]-2-nitrophenoxy]ethyl 4-methylbenzenesulfonate?

2-[5-[(E)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]phenyl]ethenyl]-2-nitrophenoxy]ethyl 4-methylbenzenesulfonate has a molecular weight of 596.70 g/mol, XLogP of 7.01, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[(E)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]phenyl]ethenyl]-2-nitrophenoxy]ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 130408391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).