[(Z)-2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]-1-phenylethenyl] 4-nitrobenzoate

C25H22N2O6S — CID 139148362

IUPAC[(Z)-2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]-1-phenylethenyl] 4-nitrobenzoate
SMILESC=CCN(/C=C(\OC(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C25H22N2O6S/c1-3-17-26(34(31,32)23-15-9-19(2)10-16-23)18-24(20-7-5-4-6-8-20)33-25(28)21-11-13-22(14-12-21)27(29)30/h3-16,18H,1,17H2,2H3/b24-18-
InChIKeyUUXZDSGVGYSCFZ-MOHJPFBDSA-N
MW478.53 g/mol
LogP4.94
Rot. Bonds9

About [(Z)-2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]-1-phenylethenyl] 4-nitrobenzoate

[(Z)-2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]-1-phenylethenyl] 4-nitrobenzoate (PubChem CID 139148362) has the molecular formula C25H22N2O6S and a molecular weight of 478.53 g/mol. Its IUPAC name is [(Z)-2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]-1-phenylethenyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[(Z)-2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]-1-phenylethenyl] 4-nitrobenzoate
PubChem CID139148362
Molecular FormulaC25H22N2O6S
Molecular Weight478.53 g/mol
Exact Mass478.12
IUPAC Name[(Z)-2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]-1-phenylethenyl] 4-nitrobenzoate
SMILESC=CCN(/C=C(\OC(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C25H22N2O6S/c1-3-17-26(34(31,32)23-15-9-19(2)10-16-23)18-24(20-7-5-4-6-8-20)33-25(28)21-11-13-22(14-12-21)27(29)30/h3-16,18H,1,17H2,2H3/b24-18-
InChIKeyUUXZDSGVGYSCFZ-MOHJPFBDSA-N
XLogP4.94
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.53
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]-1-phenylethenyl] 4-nitrobenzoate?
The IUPAC name of [(Z)-2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]-1-phenylethenyl] 4-nitrobenzoate (CID 139148362) is [(Z)-2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]-1-phenylethenyl] 4-nitrobenzoate.
What is the SMILES notation for [(Z)-2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]-1-phenylethenyl] 4-nitrobenzoate?
The canonical SMILES for [(Z)-2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]-1-phenylethenyl] 4-nitrobenzoate is C=CCN(/C=C(\OC(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(Z)-2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]-1-phenylethenyl] 4-nitrobenzoate?
The InChIKey is UUXZDSGVGYSCFZ-MOHJPFBDSA-N. The full InChI is InChI=1S/C25H22N2O6S/c1-3-17-26(34(31,32)23-15-9-19(2)10-16-23)18-24(20-7-5-4-6-8-20)33-25(28)21-11-13-22(14-12-21)27(29)30/h3-16,18H,1,17H2,2H3/b24-18-.
What are the key properties of [(Z)-2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]-1-phenylethenyl] 4-nitrobenzoate?
[(Z)-2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]-1-phenylethenyl] 4-nitrobenzoate has a molecular weight of 478.53 g/mol, XLogP of 4.94, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]-1-phenylethenyl] 4-nitrobenzoate is sourced from PubChem (CID 139148362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).