[(Z)-3-(4-fluorophenyl)-4-[methyl-(2-methyl-2-nitrososulfanylpropyl)amino]-2-(4-methylsulfonylphenyl)-4-oxobut-2-enyl] acetate

C24H27FN2O6S2 — CID 10279722

IUPAC[(Z)-3-(4-fluorophenyl)-4-[methyl-(2-methyl-2-nitrososulfanylpropyl)amino]-2-(4-methylsulfonylphenyl)-4-oxobut-2-enyl] acetate
SMILESCC(=O)OC/C(=C(\C(=O)N(C)CC(C)(C)SN=O)c1ccc(F)cc1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C24H27FN2O6S2/c1-16(28)33-14-21(17-8-12-20(13-9-17)35(5,31)32)22(18-6-10-19(25)11-7-18)23(29)27(4)15-24(2,3)34-26-30/h6-13H,14-15H2,1-5H3/b22-21+
InChIKeyZGNZZQCPNXJOIS-QURGRASLSA-N
MW522.62 g/mol
LogP4.35
Rot. Bonds10

About [(Z)-3-(4-fluorophenyl)-4-[methyl-(2-methyl-2-nitrososulfanylpropyl)amino]-2-(4-methylsulfonylphenyl)-4-oxobut-2-enyl] acetate

[(Z)-3-(4-fluorophenyl)-4-[methyl-(2-methyl-2-nitrososulfanylpropyl)amino]-2-(4-methylsulfonylphenyl)-4-oxobut-2-enyl] acetate (PubChem CID 10279722) has the molecular formula C24H27FN2O6S2 and a molecular weight of 522.62 g/mol. Its IUPAC name is [(Z)-3-(4-fluorophenyl)-4-[methyl-(2-methyl-2-nitrososulfanylpropyl)amino]-2-(4-methylsulfonylphenyl)-4-oxobut-2-enyl] acetate.

Molecular Properties

Compound Name[(Z)-3-(4-fluorophenyl)-4-[methyl-(2-methyl-2-nitrososulfanylpropyl)amino]-2-(4-methylsulfonylphenyl)-4-oxobut-2-enyl] acetate
PubChem CID10279722
Molecular FormulaC24H27FN2O6S2
Molecular Weight522.62 g/mol
Exact Mass522.13
IUPAC Name[(Z)-3-(4-fluorophenyl)-4-[methyl-(2-methyl-2-nitrososulfanylpropyl)amino]-2-(4-methylsulfonylphenyl)-4-oxobut-2-enyl] acetate
SMILESCC(=O)OC/C(=C(\C(=O)N(C)CC(C)(C)SN=O)c1ccc(F)cc1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C24H27FN2O6S2/c1-16(28)33-14-21(17-8-12-20(13-9-17)35(5,31)32)22(18-6-10-19(25)11-7-18)23(29)27(4)15-24(2,3)34-26-30/h6-13H,14-15H2,1-5H3/b22-21+
InChIKeyZGNZZQCPNXJOIS-QURGRASLSA-N
XLogP4.35
TPSA110.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.62
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-3-(4-fluorophenyl)-4-[methyl-(2-methyl-2-nitrososulfanylpropyl)amino]-2-(4-methylsulfonylphenyl)-4-oxobut-2-enyl] acetate?
The IUPAC name of [(Z)-3-(4-fluorophenyl)-4-[methyl-(2-methyl-2-nitrososulfanylpropyl)amino]-2-(4-methylsulfonylphenyl)-4-oxobut-2-enyl] acetate (CID 10279722) is [(Z)-3-(4-fluorophenyl)-4-[methyl-(2-methyl-2-nitrososulfanylpropyl)amino]-2-(4-methylsulfonylphenyl)-4-oxobut-2-enyl] acetate.
What is the SMILES notation for [(Z)-3-(4-fluorophenyl)-4-[methyl-(2-methyl-2-nitrososulfanylpropyl)amino]-2-(4-methylsulfonylphenyl)-4-oxobut-2-enyl] acetate?
The canonical SMILES for [(Z)-3-(4-fluorophenyl)-4-[methyl-(2-methyl-2-nitrososulfanylpropyl)amino]-2-(4-methylsulfonylphenyl)-4-oxobut-2-enyl] acetate is CC(=O)OC/C(=C(\C(=O)N(C)CC(C)(C)SN=O)c1ccc(F)cc1)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of [(Z)-3-(4-fluorophenyl)-4-[methyl-(2-methyl-2-nitrososulfanylpropyl)amino]-2-(4-methylsulfonylphenyl)-4-oxobut-2-enyl] acetate?
The InChIKey is ZGNZZQCPNXJOIS-QURGRASLSA-N. The full InChI is InChI=1S/C24H27FN2O6S2/c1-16(28)33-14-21(17-8-12-20(13-9-17)35(5,31)32)22(18-6-10-19(25)11-7-18)23(29)27(4)15-24(2,3)34-26-30/h6-13H,14-15H2,1-5H3/b22-21+.
What are the key properties of [(Z)-3-(4-fluorophenyl)-4-[methyl-(2-methyl-2-nitrososulfanylpropyl)amino]-2-(4-methylsulfonylphenyl)-4-oxobut-2-enyl] acetate?
[(Z)-3-(4-fluorophenyl)-4-[methyl-(2-methyl-2-nitrososulfanylpropyl)amino]-2-(4-methylsulfonylphenyl)-4-oxobut-2-enyl] acetate has a molecular weight of 522.62 g/mol, XLogP of 4.35, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-3-(4-fluorophenyl)-4-[methyl-(2-methyl-2-nitrososulfanylpropyl)amino]-2-(4-methylsulfonylphenyl)-4-oxobut-2-enyl] acetate is sourced from PubChem (CID 10279722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).