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

C16H12N2O4S — CID 12553622

IUPAC[(E)-(1-cyano-2-oxo-2-phenylethylidene)amino] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O/N=C(\C#N)C(=O)c2ccccc2)cc1
InChIInChI=1S/C16H12N2O4S/c1-12-7-9-14(10-8-12)23(20,21)22-18-15(11-17)16(19)13-5-3-2-4-6-13/h2-10H,1H3/b18-15+
InChIKeyKAFKWXAMSUQGGI-OBGWFSINSA-N
MW328.35 g/mol
LogP2.46
Rot. Bonds5

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

[(E)-(1-cyano-2-oxo-2-phenylethylidene)amino] 4-methylbenzenesulfonate (PubChem CID 12553622) has the molecular formula C16H12N2O4S and a molecular weight of 328.35 g/mol. Its IUPAC name is [(E)-(1-cyano-2-oxo-2-phenylethylidene)amino] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(E)-(1-cyano-2-oxo-2-phenylethylidene)amino] 4-methylbenzenesulfonate
PubChem CID12553622
Molecular FormulaC16H12N2O4S
Molecular Weight328.35 g/mol
Exact Mass328.05
IUPAC Name[(E)-(1-cyano-2-oxo-2-phenylethylidene)amino] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O/N=C(\C#N)C(=O)c2ccccc2)cc1
InChIInChI=1S/C16H12N2O4S/c1-12-7-9-14(10-8-12)23(20,21)22-18-15(11-17)16(19)13-5-3-2-4-6-13/h2-10H,1H3/b18-15+
InChIKeyKAFKWXAMSUQGGI-OBGWFSINSA-N
XLogP2.46
TPSA96.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', '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)-(2-amino-1-cyano-2-oxoethylidene)amino] 4-methylbenzenesulfonate
CID 13000735
[[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-(4-methylphenyl)methylidene]amino] naphthalene-2-sulfonate
CID 20662975
[[cyano-[4-(cyanomethyl)phenyl]methylidene]amino] 4-methylbenzenesulfonate
CID 159199242
(2Z)-2-hydroxyimino-3-oxo-3-phenylpropanenitrile
CID 84819208
(2E)-2-hydroxyimino-3-oxo-3-phenylpropanenitrile
CID 15731536
(2E)-2-hydroxyimino-1-(4-methylnaphthalen-1-yl)-2-phenylethanone;[(E)-[2-(4-methylnaphthalen-1-yl)-2-oxo-1-phenylethylidene]amino] 4-methylbenzenesulfonate
CID 172947463
[(Z)-[cyano-(3,4-dimethoxyphenyl)methylidene]amino] 4-methylbenzenesulfonate
CID 59064224
(1-phenylethylideneamino) benzenesulfonate
CID 86155707
carbon dioxide;propan-2-yl (2Z)-3-methyl-2-(4-methylphenyl)sulfonyloxyiminobutanoate
CID 172944991
[4-[[5-[cyano(phenyl)methylidene]thiophen-2-ylidene]amino]oxysulfonylphenyl] 4-methylbenzenesulfonate
CID 91343407

Frequently Asked Questions

What is the IUPAC name of [(E)-(1-cyano-2-oxo-2-phenylethylidene)amino] 4-methylbenzenesulfonate?
The IUPAC name of [(E)-(1-cyano-2-oxo-2-phenylethylidene)amino] 4-methylbenzenesulfonate (CID 12553622) is [(E)-(1-cyano-2-oxo-2-phenylethylidene)amino] 4-methylbenzenesulfonate.
What is the SMILES notation for [(E)-(1-cyano-2-oxo-2-phenylethylidene)amino] 4-methylbenzenesulfonate?
The canonical SMILES for [(E)-(1-cyano-2-oxo-2-phenylethylidene)amino] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O/N=C(\C#N)C(=O)c2ccccc2)cc1.
What is the InChIKey of [(E)-(1-cyano-2-oxo-2-phenylethylidene)amino] 4-methylbenzenesulfonate?
The InChIKey is KAFKWXAMSUQGGI-OBGWFSINSA-N. The full InChI is InChI=1S/C16H12N2O4S/c1-12-7-9-14(10-8-12)23(20,21)22-18-15(11-17)16(19)13-5-3-2-4-6-13/h2-10H,1H3/b18-15+.
What are the key properties of [(E)-(1-cyano-2-oxo-2-phenylethylidene)amino] 4-methylbenzenesulfonate?
[(E)-(1-cyano-2-oxo-2-phenylethylidene)amino] 4-methylbenzenesulfonate has a molecular weight of 328.35 g/mol, XLogP of 2.46, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(1-cyano-2-oxo-2-phenylethylidene)amino] 4-methylbenzenesulfonate is sourced from PubChem (CID 12553622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).