[(E)-(2-amino-1-cyano-2-oxoethylidene)amino] 4-methylbenzenesulfonate

C10H9N3O4S — CID 13000735

IUPAC[(E)-(2-amino-1-cyano-2-oxoethylidene)amino] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O/N=C(\C#N)C(N)=O)cc1
InChIInChI=1S/C10H9N3O4S/c1-7-2-4-8(5-3-7)18(15,16)17-13-9(6-11)10(12)14/h2-5H,1H3,(H2,12,14)/b13-9+
InChIKeyCQNFPWSAONWWEG-UKTHLTGXSA-N
MW267.27 g/mol
LogP0.07
Rot. Bonds4

About [(E)-(2-amino-1-cyano-2-oxoethylidene)amino] 4-methylbenzenesulfonate

[(E)-(2-amino-1-cyano-2-oxoethylidene)amino] 4-methylbenzenesulfonate (PubChem CID 13000735) has the molecular formula C10H9N3O4S and a molecular weight of 267.27 g/mol. Its IUPAC name is [(E)-(2-amino-1-cyano-2-oxoethylidene)amino] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(E)-(2-amino-1-cyano-2-oxoethylidene)amino] 4-methylbenzenesulfonate
PubChem CID13000735
Molecular FormulaC10H9N3O4S
Molecular Weight267.27 g/mol
Exact Mass267.03
IUPAC Name[(E)-(2-amino-1-cyano-2-oxoethylidene)amino] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O/N=C(\C#N)C(N)=O)cc1
InChIInChI=1S/C10H9N3O4S/c1-7-2-4-8(5-3-7)18(15,16)17-13-9(6-11)10(12)14/h2-5H,1H3,(H2,12,14)/b13-9+
InChIKeyCQNFPWSAONWWEG-UKTHLTGXSA-N
XLogP0.07
TPSA122.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.27
LogP ≤ 50.07
H-Bond Donors ≤ 51
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)-(1-cyano-2-oxo-2-phenylethylidene)amino] 4-methylbenzenesulfonate
CID 12553622
[[1-cyano-2-[(4-methoxyphenyl)methylamino]-2-oxoethylidene]amino] 4-methylbenzenesulfonate
CID 171145423
tert-butyl 2-cyanoacetate;tert-butyl (2E)-2-cyano-2-hydroxyiminoacetate;tert-butyl (2E)-2-cyano-2-(4-methylphenyl)sulfonyloxyiminoacetate
CID 172986868
[(Z)-[cyano-(3,4-dimethoxyphenyl)methylidene]amino] 4-methylbenzenesulfonate
CID 59064224
[[cyano-[4-(cyanomethyl)phenyl]methylidene]amino] 4-methylbenzenesulfonate
CID 159199242
ethyl (3E)-3-(4-methylphenyl)sulfonyloxyiminopentanoate
CID 177447347
carbon dioxide;propan-2-yl (2Z)-3-methyl-2-(4-methylphenyl)sulfonyloxyiminobutanoate
CID 172944991
[(Z)-[cyano-(4-methylphenyl)methylidene]amino] naphthalene-2-sulfonate
CID 20662975
bis-(4-methylphenyl)sulfonyl 2,3-dihydroxybutanedioate
CID 12943950
[(E)-[1,3-benzothiazol-7-yl(cyano)methylidene]amino] 4-methylbenzenesulfonate
CID 171096224
(4-methylphenyl)sulfonyl (2R)-2-aminobutanoate
CID 175192031
ethyl (2E)-2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfonyloxyiminoacetate
CID 22648636

Frequently Asked Questions

What is the IUPAC name of [(E)-(2-amino-1-cyano-2-oxoethylidene)amino] 4-methylbenzenesulfonate?
The IUPAC name of [(E)-(2-amino-1-cyano-2-oxoethylidene)amino] 4-methylbenzenesulfonate (CID 13000735) is [(E)-(2-amino-1-cyano-2-oxoethylidene)amino] 4-methylbenzenesulfonate.
What is the SMILES notation for [(E)-(2-amino-1-cyano-2-oxoethylidene)amino] 4-methylbenzenesulfonate?
The canonical SMILES for [(E)-(2-amino-1-cyano-2-oxoethylidene)amino] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O/N=C(\C#N)C(N)=O)cc1.
What is the InChIKey of [(E)-(2-amino-1-cyano-2-oxoethylidene)amino] 4-methylbenzenesulfonate?
The InChIKey is CQNFPWSAONWWEG-UKTHLTGXSA-N. The full InChI is InChI=1S/C10H9N3O4S/c1-7-2-4-8(5-3-7)18(15,16)17-13-9(6-11)10(12)14/h2-5H,1H3,(H2,12,14)/b13-9+.
What are the key properties of [(E)-(2-amino-1-cyano-2-oxoethylidene)amino] 4-methylbenzenesulfonate?
[(E)-(2-amino-1-cyano-2-oxoethylidene)amino] 4-methylbenzenesulfonate has a molecular weight of 267.27 g/mol, XLogP of 0.07, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(2-amino-1-cyano-2-oxoethylidene)amino] 4-methylbenzenesulfonate is sourced from PubChem (CID 13000735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).