[2-[2-cyano-3-(2-methoxy-5-nitroanilino)-3-oxoprop-1-enyl]phenyl] 4-acetamidobenzenesulfonate

C25H20N4O8S — CID 3359164

IUPAC[2-[2-cyano-3-(2-methoxy-5-nitroanilino)-3-oxoprop-1-enyl]phenyl] 4-acetamidobenzenesulfonate
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)C(C#N)=Cc1ccccc1OS(=O)(=O)c1ccc(NC(C)=O)cc1
InChIInChI=1S/C25H20N4O8S/c1-16(30)27-19-7-10-21(11-8-19)38(34,35)37-23-6-4-3-5-17(23)13-18(15-26)25(31)28-22-14-20(29(32)33)9-12-24(22)36-2/h3-14H,1-2H3,(H,27,30)(H,28,31)
InChIKeyMWHYXBLAHVXLJU-UHFFFAOYSA-N
MW536.52 g/mol
LogP3.88
Rot. Bonds9

About [2-[2-cyano-3-(2-methoxy-5-nitroanilino)-3-oxoprop-1-enyl]phenyl] 4-acetamidobenzenesulfonate

[2-[2-cyano-3-(2-methoxy-5-nitroanilino)-3-oxoprop-1-enyl]phenyl] 4-acetamidobenzenesulfonate (PubChem CID 3359164) has the molecular formula C25H20N4O8S and a molecular weight of 536.52 g/mol. Its IUPAC name is [2-[2-cyano-3-(2-methoxy-5-nitroanilino)-3-oxoprop-1-enyl]phenyl] 4-acetamidobenzenesulfonate.

Molecular Properties

Compound Name[2-[2-cyano-3-(2-methoxy-5-nitroanilino)-3-oxoprop-1-enyl]phenyl] 4-acetamidobenzenesulfonate
PubChem CID3359164
Molecular FormulaC25H20N4O8S
Molecular Weight536.52 g/mol
Exact Mass536.10
IUPAC Name[2-[2-cyano-3-(2-methoxy-5-nitroanilino)-3-oxoprop-1-enyl]phenyl] 4-acetamidobenzenesulfonate
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)C(C#N)=Cc1ccccc1OS(=O)(=O)c1ccc(NC(C)=O)cc1
InChIInChI=1S/C25H20N4O8S/c1-16(30)27-19-7-10-21(11-8-19)38(34,35)37-23-6-4-3-5-17(23)13-18(15-26)25(31)28-22-14-20(29(32)33)9-12-24(22)36-2/h3-14H,1-2H3,(H,27,30)(H,28,31)
InChIKeyMWHYXBLAHVXLJU-UHFFFAOYSA-N
XLogP3.88
TPSA177.73 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.52
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[2-[(E)-2-cyano-3-(3-nitroanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate
CID 126078386
(Z)-2-cyano-3-(2-methoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide
CID 124644502
[2-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]phenyl] benzenesulfonate
CID 96892840
[2-[2-cyano-3-(4-methoxy-2-nitroanilino)-3-oxoprop-1-enyl]phenyl] naphthalene-2-sulfonate
CID 3696177
(E)-2-cyano-N-(2-methoxy-5-nitrophenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 19174151
(E)-2-cyano-3-[2-(dimethylamino)-5-nitrophenyl]-N-(2-methoxyphenyl)prop-2-enamide
CID 126006719
2-cyano-3-(2,3-dimethoxyphenyl)-N-(2-methyl-5-nitrophenyl)prop-2-enamide
CID 5233621
(E)-3-(6-bromo-1,3-benzodioxol-5-yl)-2-cyano-N-(2-methoxy-5-nitrophenyl)prop-2-enamide
CID 6278330
[2-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] benzenesulfonate
CID 126076256
[2-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]phenyl] 4-chlorobenzenesulfonate
CID 126080918
[2-[2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate
CID 4205097
(E)-2-cyano-N,3-bis(2-methoxyphenyl)prop-2-enamide
CID 2713805

Frequently Asked Questions

What is the IUPAC name of [2-[2-cyano-3-(2-methoxy-5-nitroanilino)-3-oxoprop-1-enyl]phenyl] 4-acetamidobenzenesulfonate?
The IUPAC name of [2-[2-cyano-3-(2-methoxy-5-nitroanilino)-3-oxoprop-1-enyl]phenyl] 4-acetamidobenzenesulfonate (CID 3359164) is [2-[2-cyano-3-(2-methoxy-5-nitroanilino)-3-oxoprop-1-enyl]phenyl] 4-acetamidobenzenesulfonate.
What is the SMILES notation for [2-[2-cyano-3-(2-methoxy-5-nitroanilino)-3-oxoprop-1-enyl]phenyl] 4-acetamidobenzenesulfonate?
The canonical SMILES for [2-[2-cyano-3-(2-methoxy-5-nitroanilino)-3-oxoprop-1-enyl]phenyl] 4-acetamidobenzenesulfonate is COc1ccc([N+](=O)[O-])cc1NC(=O)C(C#N)=Cc1ccccc1OS(=O)(=O)c1ccc(NC(C)=O)cc1.
What is the InChIKey of [2-[2-cyano-3-(2-methoxy-5-nitroanilino)-3-oxoprop-1-enyl]phenyl] 4-acetamidobenzenesulfonate?
The InChIKey is MWHYXBLAHVXLJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O8S/c1-16(30)27-19-7-10-21(11-8-19)38(34,35)37-23-6-4-3-5-17(23)13-18(15-26)25(31)28-22-14-20(29(32)33)9-12-24(22)36-2/h3-14H,1-2H3,(H,27,30)(H,28,31).
What are the key properties of [2-[2-cyano-3-(2-methoxy-5-nitroanilino)-3-oxoprop-1-enyl]phenyl] 4-acetamidobenzenesulfonate?
[2-[2-cyano-3-(2-methoxy-5-nitroanilino)-3-oxoprop-1-enyl]phenyl] 4-acetamidobenzenesulfonate has a molecular weight of 536.52 g/mol, XLogP of 3.88, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-cyano-3-(2-methoxy-5-nitroanilino)-3-oxoprop-1-enyl]phenyl] 4-acetamidobenzenesulfonate is sourced from PubChem (CID 3359164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).