[(E)-[cyano-(4-methoxyphenyl)methylidene]amino] propane-1-sulfonate

C12H14N2O4S — CID 87733661

IUPAC[(E)-[cyano-(4-methoxyphenyl)methylidene]amino] propane-1-sulfonate
SMILESCCCS(=O)(=O)O/N=C(/C#N)c1ccc(OC)cc1
InChIInChI=1S/C12H14N2O4S/c1-3-8-19(15,16)18-14-12(9-13)10-4-6-11(17-2)7-5-10/h4-7H,3,8H2,1-2H3/b14-12-
InChIKeyPMOXZPQVTVRLRF-OWBHPGMISA-N
MW282.32 g/mol
LogP1.68
Rot. Bonds6

About [(E)-[cyano-(4-methoxyphenyl)methylidene]amino] propane-1-sulfonate

[(E)-[cyano-(4-methoxyphenyl)methylidene]amino] propane-1-sulfonate (PubChem CID 87733661) has the molecular formula C12H14N2O4S and a molecular weight of 282.32 g/mol. Its IUPAC name is [(E)-[cyano-(4-methoxyphenyl)methylidene]amino] propane-1-sulfonate.

Molecular Properties

Compound Name[(E)-[cyano-(4-methoxyphenyl)methylidene]amino] propane-1-sulfonate
PubChem CID87733661
Molecular FormulaC12H14N2O4S
Molecular Weight282.32 g/mol
Exact Mass282.07
IUPAC Name[(E)-[cyano-(4-methoxyphenyl)methylidene]amino] propane-1-sulfonate
SMILESCCCS(=O)(=O)O/N=C(/C#N)c1ccc(OC)cc1
InChIInChI=1S/C12H14N2O4S/c1-3-8-19(15,16)18-14-12(9-13)10-4-6-11(17-2)7-5-10/h4-7H,3,8H2,1-2H3/b14-12-
InChIKeyPMOXZPQVTVRLRF-OWBHPGMISA-N
XLogP1.68
TPSA88.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(E)-[cyano-(4-methoxyphenyl)methylidene]amino] octane-1-sulfonate
CID 102380456
[(Z)-[cyano-(4-methoxyphenyl)methylidene]amino] methanesulfonate
CID 15404364
N-fluorosulfonyloxy-4-methoxybenzenecarboximidoyl cyanide
CID 90818854
(1E)-N-butoxy-4-methoxybenzenecarboximidoyl cyanide
CID 58741645
[[cyano-[3-(C-cyano-N-hydroxycarbonimidoyl)phenyl]methylidene]amino] butane-1-sulfonate
CID 89317544
[[cyano-(4-methoxyphenyl)methylidene]amino] 4-(2,2,5,5-tetramethylhexan-3-yl)benzenesulfonate
CID 123370507
[(Z)-[cyano-(4-methoxyphenyl)methylidene]amino] (9,9-dimethyl-3-oxatricyclo[4.2.1.02,5]nonan-1-yl)methanesulfonate
CID 172953032
[(Z)-[cyano-(4-methoxyphenyl)methylidene]amino] 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-sulfonate
CID 15869001
[[cyano-[4-(C-cyano-N-methylsulfonyloxycarbonimidoyl)phenyl]methylidene]amino] trifluoromethanesulfonate
CID 118391607
[[cyano-[3-[C-cyano-N-(4-methoxyphenyl)sulfonyloxycarbonimidoyl]phenyl]methylidene]amino] 4-(hydroxymethyl)benzenesulfonate
CID 88564598
[(Z)-[2,2,2-trifluoro-1-(4-propoxyphenyl)ethylidene]amino] propane-1-sulfonate
CID 58836333
[[1-[4-[3-[4-[N-ethylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]-2,2,2-trifluoroethylidene]amino] propane-1-sulfonate
CID 76835630

Frequently Asked Questions

What is the IUPAC name of [(E)-[cyano-(4-methoxyphenyl)methylidene]amino] propane-1-sulfonate?
The IUPAC name of [(E)-[cyano-(4-methoxyphenyl)methylidene]amino] propane-1-sulfonate (CID 87733661) is [(E)-[cyano-(4-methoxyphenyl)methylidene]amino] propane-1-sulfonate.
What is the SMILES notation for [(E)-[cyano-(4-methoxyphenyl)methylidene]amino] propane-1-sulfonate?
The canonical SMILES for [(E)-[cyano-(4-methoxyphenyl)methylidene]amino] propane-1-sulfonate is CCCS(=O)(=O)O/N=C(/C#N)c1ccc(OC)cc1.
What is the InChIKey of [(E)-[cyano-(4-methoxyphenyl)methylidene]amino] propane-1-sulfonate?
The InChIKey is PMOXZPQVTVRLRF-OWBHPGMISA-N. The full InChI is InChI=1S/C12H14N2O4S/c1-3-8-19(15,16)18-14-12(9-13)10-4-6-11(17-2)7-5-10/h4-7H,3,8H2,1-2H3/b14-12-.
What are the key properties of [(E)-[cyano-(4-methoxyphenyl)methylidene]amino] propane-1-sulfonate?
[(E)-[cyano-(4-methoxyphenyl)methylidene]amino] propane-1-sulfonate has a molecular weight of 282.32 g/mol, XLogP of 1.68, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[cyano-(4-methoxyphenyl)methylidene]amino] propane-1-sulfonate is sourced from PubChem (CID 87733661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).