[[cyano(phenyl)methylidene]amino] butane-1-sulfonate

C12H14N2O3S — CID 87424810

IUPAC[[cyano(phenyl)methylidene]amino] butane-1-sulfonate
SMILESCCCCS(=O)(=O)ON=C(C#N)c1ccccc1
InChIInChI=1S/C12H14N2O3S/c1-2-3-9-18(15,16)17-14-12(10-13)11-7-5-4-6-8-11/h4-8H,2-3,9H2,1H3
InChIKeyWQPJDEVRPFZZCR-UHFFFAOYSA-N
MW266.32 g/mol
LogP2.06
Rot. Bonds6

About [[cyano(phenyl)methylidene]amino] butane-1-sulfonate

[[cyano(phenyl)methylidene]amino] butane-1-sulfonate (PubChem CID 87424810) has the molecular formula C12H14N2O3S and a molecular weight of 266.32 g/mol. Its IUPAC name is [[cyano(phenyl)methylidene]amino] butane-1-sulfonate.

Molecular Properties

Compound Name[[cyano(phenyl)methylidene]amino] butane-1-sulfonate
PubChem CID87424810
Molecular FormulaC12H14N2O3S
Molecular Weight266.32 g/mol
Exact Mass266.07
IUPAC Name[[cyano(phenyl)methylidene]amino] butane-1-sulfonate
SMILESCCCCS(=O)(=O)ON=C(C#N)c1ccccc1
InChIInChI=1S/C12H14N2O3S/c1-2-3-9-18(15,16)17-14-12(10-13)11-7-5-4-6-8-11/h4-8H,2-3,9H2,1H3
InChIKeyWQPJDEVRPFZZCR-UHFFFAOYSA-N
XLogP2.06
TPSA79.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

[[cyano-[3-(C-cyano-N-hydroxycarbonimidoyl)phenyl]methylidene]amino] butane-1-sulfonate
CID 89317544
[(E)-[cyano-(4-methoxyphenyl)methylidene]amino] octane-1-sulfonate
CID 102380456
[(E)-[cyano-(4-methoxyphenyl)methylidene]amino] propane-1-sulfonate
CID 87733661
N-pentoxybenzenecarboximidoyl cyanide
CID 175114895
[[cyano-(4-methylsulfanylphenyl)methylidene]amino] 2-dodecylbenzenesulfonate
CID 139743193
[(2-hydroxyimino-1,2-diphenylethylidene)amino] butane-1-sulfonate;bis(1H-indole)
CID 162012532
[[cyano-[4-(C-cyano-N-methylsulfonyloxycarbonimidoyl)phenyl]methylidene]amino] trifluoromethanesulfonate
CID 118391607
[(Z)-[cyano-[3-[(Z)-C-cyano-N-(trifluoromethylsulfonyloxy)carbonimidoyl]phenyl]methylidene]amino] trifluoromethanesulfonate
CID 15404180
[[cyano-[4-(cyanomethyl)phenyl]methylidene]amino] benzenesulfonate
CID 150092447
[[cyano(phenyl)methylidene]amino] benzoate
CID 73037880
(E)-N-[amino(ethoxy)phosphoryl]oxybenzenecarboximidoyl cyanide
CID 101123811
[(Z)-[cyano-(4-methoxyphenyl)methylidene]amino] methanesulfonate
CID 15404364

Frequently Asked Questions

What is the IUPAC name of [[cyano(phenyl)methylidene]amino] butane-1-sulfonate?
The IUPAC name of [[cyano(phenyl)methylidene]amino] butane-1-sulfonate (CID 87424810) is [[cyano(phenyl)methylidene]amino] butane-1-sulfonate.
What is the SMILES notation for [[cyano(phenyl)methylidene]amino] butane-1-sulfonate?
The canonical SMILES for [[cyano(phenyl)methylidene]amino] butane-1-sulfonate is CCCCS(=O)(=O)ON=C(C#N)c1ccccc1.
What is the InChIKey of [[cyano(phenyl)methylidene]amino] butane-1-sulfonate?
The InChIKey is WQPJDEVRPFZZCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3S/c1-2-3-9-18(15,16)17-14-12(10-13)11-7-5-4-6-8-11/h4-8H,2-3,9H2,1H3.
What are the key properties of [[cyano(phenyl)methylidene]amino] butane-1-sulfonate?
[[cyano(phenyl)methylidene]amino] butane-1-sulfonate has a molecular weight of 266.32 g/mol, XLogP of 2.06, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[cyano(phenyl)methylidene]amino] butane-1-sulfonate is sourced from PubChem (CID 87424810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).