[[cyano-[3-(C-cyano-N-hydroxycarbonimidoyl)phenyl]methylidene]amino] butane-1-sulfonate

C14H14N4O4S — CID 89317544

IUPAC[[cyano-[3-(C-cyano-N-hydroxycarbonimidoyl)phenyl]methylidene]amino] butane-1-sulfonate
SMILESCCCCS(=O)(=O)ON=C(C#N)c1cccc(C(C#N)=NO)c1
InChIInChI=1S/C14H14N4O4S/c1-2-3-7-23(20,21)22-18-14(10-16)12-6-4-5-11(8-12)13(9-15)17-19/h4-6,8,19H,2-3,7H2,1H3
InChIKeyLOTZZUQSPQRWQR-UHFFFAOYSA-N
MW334.36 g/mol
LogP1.76
Rot. Bonds7

About [[cyano-[3-(C-cyano-N-hydroxycarbonimidoyl)phenyl]methylidene]amino] butane-1-sulfonate

[[cyano-[3-(C-cyano-N-hydroxycarbonimidoyl)phenyl]methylidene]amino] butane-1-sulfonate (PubChem CID 89317544) has the molecular formula C14H14N4O4S and a molecular weight of 334.36 g/mol. Its IUPAC name is [[cyano-[3-(C-cyano-N-hydroxycarbonimidoyl)phenyl]methylidene]amino] butane-1-sulfonate.

Molecular Properties

Compound Name[[cyano-[3-(C-cyano-N-hydroxycarbonimidoyl)phenyl]methylidene]amino] butane-1-sulfonate
PubChem CID89317544
Molecular FormulaC14H14N4O4S
Molecular Weight334.36 g/mol
Exact Mass334.07
IUPAC Name[[cyano-[3-(C-cyano-N-hydroxycarbonimidoyl)phenyl]methylidene]amino] butane-1-sulfonate
SMILESCCCCS(=O)(=O)ON=C(C#N)c1cccc(C(C#N)=NO)c1
InChIInChI=1S/C14H14N4O4S/c1-2-3-7-23(20,21)22-18-14(10-16)12-6-4-5-11(8-12)13(9-15)17-19/h4-6,8,19H,2-3,7H2,1H3
InChIKeyLOTZZUQSPQRWQR-UHFFFAOYSA-N
XLogP1.76
TPSA135.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.36
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[[cyano(phenyl)methylidene]amino] butane-1-sulfonate
CID 87424810
[[cyano-[3-(C-cyano-N-hydroxycarbonimidoyl)phenyl]methylidene]amino] trifluoromethanesulfonate
CID 89317538
[(E)-[cyano-(4-methoxyphenyl)methylidene]amino] octane-1-sulfonate
CID 102380456
[(Z)-[cyano-(3-fluorophenyl)methylidene]amino] methanesulfonate
CID 134123499
[(2-hydroxyimino-1,2-diphenylethylidene)amino] butane-1-sulfonate;bis(1H-indole)
CID 162012532
N-pentoxybenzenecarboximidoyl cyanide
CID 175114895
[[1-(9H-fluoren-2-yl)-2,2,2-trifluoroethylidene]amino] butane-1-sulfonate
CID 76679356
2-hydroxyimino-2-phenylacetonitrile;methyl cyanate
CID 173433302
[(Z)-[cyano-(4-methoxyphenyl)methylidene]amino] methanesulfonate
CID 15404364
[[cyano-(3,5-dimethylphenyl)methylidene]amino] methanesulfonate;ethene
CID 158907606
ethoxy-N-methylphosphonamidic acid;(2E)-2-hydroxyimino-2-phenylacetonitrile
CID 20842988
[[cyano-[4-(C-cyano-N-methylsulfonyloxycarbonimidoyl)phenyl]methylidene]amino] trifluoromethanesulfonate
CID 118391607

Frequently Asked Questions

What is the IUPAC name of [[cyano-[3-(C-cyano-N-hydroxycarbonimidoyl)phenyl]methylidene]amino] butane-1-sulfonate?
The IUPAC name of [[cyano-[3-(C-cyano-N-hydroxycarbonimidoyl)phenyl]methylidene]amino] butane-1-sulfonate (CID 89317544) is [[cyano-[3-(C-cyano-N-hydroxycarbonimidoyl)phenyl]methylidene]amino] butane-1-sulfonate.
What is the SMILES notation for [[cyano-[3-(C-cyano-N-hydroxycarbonimidoyl)phenyl]methylidene]amino] butane-1-sulfonate?
The canonical SMILES for [[cyano-[3-(C-cyano-N-hydroxycarbonimidoyl)phenyl]methylidene]amino] butane-1-sulfonate is CCCCS(=O)(=O)ON=C(C#N)c1cccc(C(C#N)=NO)c1.
What is the InChIKey of [[cyano-[3-(C-cyano-N-hydroxycarbonimidoyl)phenyl]methylidene]amino] butane-1-sulfonate?
The InChIKey is LOTZZUQSPQRWQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O4S/c1-2-3-7-23(20,21)22-18-14(10-16)12-6-4-5-11(8-12)13(9-15)17-19/h4-6,8,19H,2-3,7H2,1H3.
What are the key properties of [[cyano-[3-(C-cyano-N-hydroxycarbonimidoyl)phenyl]methylidene]amino] butane-1-sulfonate?
[[cyano-[3-(C-cyano-N-hydroxycarbonimidoyl)phenyl]methylidene]amino] butane-1-sulfonate has a molecular weight of 334.36 g/mol, XLogP of 1.76, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[cyano-[3-(C-cyano-N-hydroxycarbonimidoyl)phenyl]methylidene]amino] butane-1-sulfonate is sourced from PubChem (CID 89317544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).