(E)-2-(2-chlorophenyl)sulfonyl-3-[[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]prop-2-enenitrile

C15H15ClN6O2S2 — CID 2819212

IUPAC(E)-2-(2-chlorophenyl)sulfonyl-3-[[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]prop-2-enenitrile
SMILESCSc1nc(N/C=C(\C#N)S(=O)(=O)c2ccccc2Cl)nc(N(C)C)n1
InChIInChI=1S/C15H15ClN6O2S2/c1-22(2)14-19-13(20-15(21-14)25-3)18-9-10(8-17)26(23,24)12-7-5-4-6-11(12)16/h4-7,9H,1-3H3,(H,18,19,20,21)/b10-9+
InChIKeyZJUODEFZQSZWNZ-MDZDMXLPSA-N
MW410.91 g/mol
LogP2.56
Rot. Bonds6

About (E)-2-(2-chlorophenyl)sulfonyl-3-[[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]prop-2-enenitrile

(E)-2-(2-chlorophenyl)sulfonyl-3-[[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]prop-2-enenitrile (PubChem CID 2819212) has the molecular formula C15H15ClN6O2S2 and a molecular weight of 410.91 g/mol. Its IUPAC name is (E)-2-(2-chlorophenyl)sulfonyl-3-[[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(2-chlorophenyl)sulfonyl-3-[[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]prop-2-enenitrile
PubChem CID2819212
Molecular FormulaC15H15ClN6O2S2
Molecular Weight410.91 g/mol
Exact Mass410.04
IUPAC Name(E)-2-(2-chlorophenyl)sulfonyl-3-[[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]prop-2-enenitrile
SMILESCSc1nc(N/C=C(\C#N)S(=O)(=O)c2ccccc2Cl)nc(N(C)C)n1
InChIInChI=1S/C15H15ClN6O2S2/c1-22(2)14-19-13(20-15(21-14)25-3)18-9-10(8-17)26(23,24)12-7-5-4-6-11(12)16/h4-7,9H,1-3H3,(H,18,19,20,21)/b10-9+
InChIKeyZJUODEFZQSZWNZ-MDZDMXLPSA-N
XLogP2.56
TPSA111.87 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.91
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze (E)-2-(2-chlorophenyl)sulfonyl-3-[[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]prop-2-enenitrile with MolForge

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Related Compounds

(E)-2-(2-chlorophenyl)sulfonyl-3-[(2,6-dimethylpyrimidin-4-yl)amino]prop-2-enenitrile
CID 2819205
methyl 2-[1-cyano-2-[(4,6-dimethylpyrimidin-2-yl)amino]ethenyl]sulfonylbenzoate
CID 3766793
1-[4-(tert-butylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]-3-(2-chlorophenyl)sulfonyl-1-ethylurea
CID 110189785
1-(2-chlorophenyl)sulfonyl-3-[4-(cyanomethoxy)-6-methylsulfanyl-1,3,5-triazin-2-yl]urea
CID 110189814
(3Z)-3-[[[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]methylidene]-1-methyl-2,2-dioxo-2lambda6,1-benzothiazin-4-one
CID 2819332
1-[[4,6-bis(methylsulfanyl)-1,3,5-triazin-2-yl]sulfanyl]-3-(2-chlorophenyl)sulfonylurea
CID 110192008
(Z)-3-(2-chloroanilino)-2-pyridin-2-ylsulfonylprop-2-enenitrile
CID 21148153
(Z)-3-(4-ethylanilino)-2-(2-fluorophenyl)sulfonylprop-2-enenitrile
CID 98427388
(E)-3-(2-chlorophenyl)-2-methylsulfonylprop-2-enenitrile
CID 8828255
2-chloro-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)benzenesulfonamide
CID 25036859
2-chloro-N-[[2-(dimethylamino)-6-methylpyrimidin-4-yl]methyl]benzenesulfonamide
CID 72718438
(E)-3-(4-fluoroanilino)-2-naphthalen-2-ylsulfonylprop-2-enenitrile
CID 2819281

Frequently Asked Questions

What is the IUPAC name of (E)-2-(2-chlorophenyl)sulfonyl-3-[[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]prop-2-enenitrile?
The IUPAC name of (E)-2-(2-chlorophenyl)sulfonyl-3-[[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]prop-2-enenitrile (CID 2819212) is (E)-2-(2-chlorophenyl)sulfonyl-3-[[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]prop-2-enenitrile.
What is the SMILES notation for (E)-2-(2-chlorophenyl)sulfonyl-3-[[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]prop-2-enenitrile?
The canonical SMILES for (E)-2-(2-chlorophenyl)sulfonyl-3-[[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]prop-2-enenitrile is CSc1nc(N/C=C(\C#N)S(=O)(=O)c2ccccc2Cl)nc(N(C)C)n1.
What is the InChIKey of (E)-2-(2-chlorophenyl)sulfonyl-3-[[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]prop-2-enenitrile?
The InChIKey is ZJUODEFZQSZWNZ-MDZDMXLPSA-N. The full InChI is InChI=1S/C15H15ClN6O2S2/c1-22(2)14-19-13(20-15(21-14)25-3)18-9-10(8-17)26(23,24)12-7-5-4-6-11(12)16/h4-7,9H,1-3H3,(H,18,19,20,21)/b10-9+.
What are the key properties of (E)-2-(2-chlorophenyl)sulfonyl-3-[[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]prop-2-enenitrile?
(E)-2-(2-chlorophenyl)sulfonyl-3-[[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]prop-2-enenitrile has a molecular weight of 410.91 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(2-chlorophenyl)sulfonyl-3-[[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]prop-2-enenitrile is sourced from PubChem (CID 2819212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).