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

C17H24N2O4S — CID 102380456

IUPAC[(E)-[cyano-(4-methoxyphenyl)methylidene]amino] octane-1-sulfonate
SMILESCCCCCCCCS(=O)(=O)O/N=C(/C#N)c1ccc(OC)cc1
InChIInChI=1S/C17H24N2O4S/c1-3-4-5-6-7-8-13-24(20,21)23-19-17(14-18)15-9-11-16(22-2)12-10-15/h9-12H,3-8,13H2,1-2H3/b19-17-
InChIKeyAXJNFINWUUSNRX-ZPHPHTNESA-N
MW352.46 g/mol
LogP3.63
Rot. Bonds11

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

[(E)-[cyano-(4-methoxyphenyl)methylidene]amino] octane-1-sulfonate (PubChem CID 102380456) has the molecular formula C17H24N2O4S and a molecular weight of 352.46 g/mol. Its IUPAC name is [(E)-[cyano-(4-methoxyphenyl)methylidene]amino] octane-1-sulfonate.

Molecular Properties

Compound Name[(E)-[cyano-(4-methoxyphenyl)methylidene]amino] octane-1-sulfonate
PubChem CID102380456
Molecular FormulaC17H24N2O4S
Molecular Weight352.46 g/mol
Exact Mass352.15
IUPAC Name[(E)-[cyano-(4-methoxyphenyl)methylidene]amino] octane-1-sulfonate
SMILESCCCCCCCCS(=O)(=O)O/N=C(/C#N)c1ccc(OC)cc1
InChIInChI=1S/C17H24N2O4S/c1-3-4-5-6-7-8-13-24(20,21)23-19-17(14-18)15-9-11-16(22-2)12-10-15/h9-12H,3-8,13H2,1-2H3/b19-17-
InChIKeyAXJNFINWUUSNRX-ZPHPHTNESA-N
XLogP3.63
TPSA88.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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] propane-1-sulfonate
CID 87733661
[(Z)-[cyano-(4-methoxyphenyl)methylidene]amino] methanesulfonate
CID 15404364
(1E)-N-butoxy-4-methoxybenzenecarboximidoyl cyanide
CID 58741645
N-fluorosulfonyloxy-4-methoxybenzenecarboximidoyl cyanide
CID 90818854
[[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
[[cyano-(4-methylsulfanylphenyl)methylidene]amino] 2-dodecylbenzenesulfonate
CID 139743193
[[cyano-[4-(C-cyano-N-methylsulfonyloxycarbonimidoyl)phenyl]methylidene]amino] trifluoromethanesulfonate
CID 118391607
2-cyano-3-(4-methoxyphenyl)non-2-enoic acid
CID 67796331
(2Z,4E)-2-cyano-5-(4-methoxyphenyl)deca-2,4-dienoic acid
CID 139616599
1-(4-methoxyphenyl)tetradecan-1-one
CID 4168978

Frequently Asked Questions

What is the IUPAC name of [(E)-[cyano-(4-methoxyphenyl)methylidene]amino] octane-1-sulfonate?
The IUPAC name of [(E)-[cyano-(4-methoxyphenyl)methylidene]amino] octane-1-sulfonate (CID 102380456) is [(E)-[cyano-(4-methoxyphenyl)methylidene]amino] octane-1-sulfonate.
What is the SMILES notation for [(E)-[cyano-(4-methoxyphenyl)methylidene]amino] octane-1-sulfonate?
The canonical SMILES for [(E)-[cyano-(4-methoxyphenyl)methylidene]amino] octane-1-sulfonate is CCCCCCCCS(=O)(=O)O/N=C(/C#N)c1ccc(OC)cc1.
What is the InChIKey of [(E)-[cyano-(4-methoxyphenyl)methylidene]amino] octane-1-sulfonate?
The InChIKey is AXJNFINWUUSNRX-ZPHPHTNESA-N. The full InChI is InChI=1S/C17H24N2O4S/c1-3-4-5-6-7-8-13-24(20,21)23-19-17(14-18)15-9-11-16(22-2)12-10-15/h9-12H,3-8,13H2,1-2H3/b19-17-.
What are the key properties of [(E)-[cyano-(4-methoxyphenyl)methylidene]amino] octane-1-sulfonate?
[(E)-[cyano-(4-methoxyphenyl)methylidene]amino] octane-1-sulfonate has a molecular weight of 352.46 g/mol, XLogP of 3.63, 11 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] octane-1-sulfonate is sourced from PubChem (CID 102380456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).