[[3-(cyanomethyl)thiophen-2-yl]amino] 4-methylbenzenesulfonate

C13H12N2O3S2 — CID 57195972

IUPAC[[3-(cyanomethyl)thiophen-2-yl]amino] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)ONc2sccc2CC#N)cc1
InChIInChI=1S/C13H12N2O3S2/c1-10-2-4-12(5-3-10)20(16,17)18-15-13-11(6-8-14)7-9-19-13/h2-5,7,9,15H,6H2,1H3
InChIKeyJVCXLZQJCJHMKZ-UHFFFAOYSA-N
MW308.38 g/mol
LogP2.86
Rot. Bonds5

About [[3-(cyanomethyl)thiophen-2-yl]amino] 4-methylbenzenesulfonate

[[3-(cyanomethyl)thiophen-2-yl]amino] 4-methylbenzenesulfonate (PubChem CID 57195972) has the molecular formula C13H12N2O3S2 and a molecular weight of 308.38 g/mol. Its IUPAC name is [[3-(cyanomethyl)thiophen-2-yl]amino] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[[3-(cyanomethyl)thiophen-2-yl]amino] 4-methylbenzenesulfonate
PubChem CID57195972
Molecular FormulaC13H12N2O3S2
Molecular Weight308.38 g/mol
Exact Mass308.03
IUPAC Name[[3-(cyanomethyl)thiophen-2-yl]amino] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)ONc2sccc2CC#N)cc1
InChIInChI=1S/C13H12N2O3S2/c1-10-2-4-12(5-3-10)20(16,17)18-15-13-11(6-8-14)7-9-19-13/h2-5,7,9,15H,6H2,1H3
InChIKeyJVCXLZQJCJHMKZ-UHFFFAOYSA-N
XLogP2.86
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(cyanomethyl)-5-methoxyanilino] 4-methylbenzenesulfonate
CID 57137909
(methoxyamino) 4-methylbenzenesulfonate
CID 175159749
2-[2-[(4-methylphenyl)sulfonylmethyl]-1,3-thiazol-5-yl]acetonitrile
CID 82423229
2-[(4-methylphenyl)sulfonyloxyamino]benzoic acid
CID 15210078
(4-methylphenyl)sulfonyl sulfate
CID 23103740
N-(3-cyanothiophen-2-yl)-4-(4-methylphenyl)sulfonylbutanamide
CID 18585830
(2-cyanocyclopropyl)methyl 4-methylbenzenesulfonate
CID 118878270
2-[(4-methylphenyl)sulfonylamino]thiophene-3-carboxylic acid
CID 16778282
[2-(2-methylpropyl)hydrazinyl] 4-methylbenzenesulfonate
CID 87143000
[(2-methoxy-3,4-dihydronaphthalen-1-yl)amino] 4-methylbenzenesulfonate
CID 57175041
[[cyano-[4-(cyanomethyl)phenyl]methylidene]amino] 4-methylbenzenesulfonate
CID 159199242
(2-tert-butylhydrazinyl) 4-methylbenzenesulfonate
CID 57039564

Frequently Asked Questions

What is the IUPAC name of [[3-(cyanomethyl)thiophen-2-yl]amino] 4-methylbenzenesulfonate?
The IUPAC name of [[3-(cyanomethyl)thiophen-2-yl]amino] 4-methylbenzenesulfonate (CID 57195972) is [[3-(cyanomethyl)thiophen-2-yl]amino] 4-methylbenzenesulfonate.
What is the SMILES notation for [[3-(cyanomethyl)thiophen-2-yl]amino] 4-methylbenzenesulfonate?
The canonical SMILES for [[3-(cyanomethyl)thiophen-2-yl]amino] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)ONc2sccc2CC#N)cc1.
What is the InChIKey of [[3-(cyanomethyl)thiophen-2-yl]amino] 4-methylbenzenesulfonate?
The InChIKey is JVCXLZQJCJHMKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3S2/c1-10-2-4-12(5-3-10)20(16,17)18-15-13-11(6-8-14)7-9-19-13/h2-5,7,9,15H,6H2,1H3.
What are the key properties of [[3-(cyanomethyl)thiophen-2-yl]amino] 4-methylbenzenesulfonate?
[[3-(cyanomethyl)thiophen-2-yl]amino] 4-methylbenzenesulfonate has a molecular weight of 308.38 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-(cyanomethyl)thiophen-2-yl]amino] 4-methylbenzenesulfonate is sourced from PubChem (CID 57195972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).