[1-(5-methyl-3-pyridinyl)ethylideneamino] 4-methylbenzenesulfonate

C15H16N2O3S — CID 72519095

IUPAC[1-(5-methyl-3-pyridinyl)ethylideneamino] 4-methylbenzenesulfonate
SMILESCC(=NOS(=O)(=O)c1ccc(C)cc1)c1cncc(C)c1
InChIInChI=1S/C15H16N2O3S/c1-11-4-6-15(7-5-11)21(18,19)20-17-13(3)14-8-12(2)9-16-10-14/h4-10H,1-3H3
InChIKeyNOCWZJICTYLYBN-UHFFFAOYSA-N
MW304.37 g/mol
LogP2.83
Rot. Bonds4

About [1-(5-methyl-3-pyridinyl)ethylideneamino] 4-methylbenzenesulfonate

[1-(5-methyl-3-pyridinyl)ethylideneamino] 4-methylbenzenesulfonate (PubChem CID 72519095) has the molecular formula C15H16N2O3S and a molecular weight of 304.37 g/mol. Its IUPAC name is [1-(5-methyl-3-pyridinyl)ethylideneamino] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[1-(5-methyl-3-pyridinyl)ethylideneamino] 4-methylbenzenesulfonate
PubChem CID72519095
Molecular FormulaC15H16N2O3S
Molecular Weight304.37 g/mol
Exact Mass304.09
IUPAC Name[1-(5-methyl-3-pyridinyl)ethylideneamino] 4-methylbenzenesulfonate
SMILESCC(=NOS(=O)(=O)c1ccc(C)cc1)c1cncc(C)c1
InChIInChI=1S/C15H16N2O3S/c1-11-4-6-15(7-5-11)21(18,19)20-17-13(3)14-8-12(2)9-16-10-14/h4-10H,1-3H3
InChIKeyNOCWZJICTYLYBN-UHFFFAOYSA-N
XLogP2.83
TPSA68.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 52.83
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

hydroxylamine;4-methylbenzenesulfonyl chloride;1-pyridin-3-ylethanone;[(E)-1-pyridin-3-ylethylideneamino] 4-methylbenzenesulfonate;(NE)-N-(1-pyridin-3-ylethylidene)hydroxylamine;hydrochloride
CID 172957179
(1-phenylethylideneamino) benzenesulfonate
CID 86155707
[(Z)-[1-[3-(C,N-dimethylcarbonimidoyl)phenyl]-2,2,2-trifluoroethylidene]amino] 4-methylbenzenesulfonate
CID 172963344
carbon dioxide;propan-2-yl (2Z)-3-methyl-2-(4-methylphenyl)sulfonyloxyiminobutanoate
CID 172944991
[(E)-(2-amino-1-cyano-2-oxoethylidene)amino] 4-methylbenzenesulfonate
CID 13000735
[(E)-3-(4-methylphenyl)butan-2-ylideneamino] naphthalene-2-sulfonate
CID 53341943
[(Z)-[cyano-(3,4-dimethoxyphenyl)methylidene]amino] 4-methylbenzenesulfonate
CID 59064224
(4-methylphenyl) N-(4-ethenylphenyl)sulfonyloxyethanimidothioate
CID 123648959
[(E)-(1-cyano-2-oxo-2-phenylethylidene)amino] 4-methylbenzenesulfonate
CID 12553622
(propan-2-ylideneamino) 4-chlorobenzenesulfonate
CID 155902962
[(E)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)butan-2-ylideneamino] 4-methylbenzenesulfonate
CID 70676573
ethyl (3E)-3-(4-methylphenyl)sulfonyloxyiminopentanoate
CID 177447347

Frequently Asked Questions

What is the IUPAC name of [1-(5-methyl-3-pyridinyl)ethylideneamino] 4-methylbenzenesulfonate?
The IUPAC name of [1-(5-methyl-3-pyridinyl)ethylideneamino] 4-methylbenzenesulfonate (CID 72519095) is [1-(5-methyl-3-pyridinyl)ethylideneamino] 4-methylbenzenesulfonate.
What is the SMILES notation for [1-(5-methyl-3-pyridinyl)ethylideneamino] 4-methylbenzenesulfonate?
The canonical SMILES for [1-(5-methyl-3-pyridinyl)ethylideneamino] 4-methylbenzenesulfonate is CC(=NOS(=O)(=O)c1ccc(C)cc1)c1cncc(C)c1.
What is the InChIKey of [1-(5-methyl-3-pyridinyl)ethylideneamino] 4-methylbenzenesulfonate?
The InChIKey is NOCWZJICTYLYBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3S/c1-11-4-6-15(7-5-11)21(18,19)20-17-13(3)14-8-12(2)9-16-10-14/h4-10H,1-3H3.
What are the key properties of [1-(5-methyl-3-pyridinyl)ethylideneamino] 4-methylbenzenesulfonate?
[1-(5-methyl-3-pyridinyl)ethylideneamino] 4-methylbenzenesulfonate has a molecular weight of 304.37 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5-methyl-3-pyridinyl)ethylideneamino] 4-methylbenzenesulfonate is sourced from PubChem (CID 72519095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).