(E)-2-(4-chlorophenyl)sulfonyl-3-[(2,6-dimethylpyrimidin-4-yl)amino]prop-2-enenitrile

C15H13ClN4O2S — CID 2819201

IUPAC(E)-2-(4-chlorophenyl)sulfonyl-3-[(2,6-dimethylpyrimidin-4-yl)amino]prop-2-enenitrile
SMILESCc1cc(N/C=C(\C#N)S(=O)(=O)c2ccc(Cl)cc2)nc(C)n1
InChIInChI=1S/C15H13ClN4O2S/c1-10-7-15(20-11(2)19-10)18-9-14(8-17)23(21,22)13-5-3-12(16)4-6-13/h3-7,9H,1-2H3,(H,18,19,20)/b14-9+
InChIKeyNQCIWVZXQAWJKZ-NTEUORMPSA-N
MW348.82 g/mol
LogP3.00
Rot. Bonds4

About (E)-2-(4-chlorophenyl)sulfonyl-3-[(2,6-dimethylpyrimidin-4-yl)amino]prop-2-enenitrile

(E)-2-(4-chlorophenyl)sulfonyl-3-[(2,6-dimethylpyrimidin-4-yl)amino]prop-2-enenitrile (PubChem CID 2819201) has the molecular formula C15H13ClN4O2S and a molecular weight of 348.82 g/mol. Its IUPAC name is (E)-2-(4-chlorophenyl)sulfonyl-3-[(2,6-dimethylpyrimidin-4-yl)amino]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(4-chlorophenyl)sulfonyl-3-[(2,6-dimethylpyrimidin-4-yl)amino]prop-2-enenitrile
PubChem CID2819201
Molecular FormulaC15H13ClN4O2S
Molecular Weight348.82 g/mol
Exact Mass348.04
IUPAC Name(E)-2-(4-chlorophenyl)sulfonyl-3-[(2,6-dimethylpyrimidin-4-yl)amino]prop-2-enenitrile
SMILESCc1cc(N/C=C(\C#N)S(=O)(=O)c2ccc(Cl)cc2)nc(C)n1
InChIInChI=1S/C15H13ClN4O2S/c1-10-7-15(20-11(2)19-10)18-9-14(8-17)23(21,22)13-5-3-12(16)4-6-13/h3-7,9H,1-2H3,(H,18,19,20)/b14-9+
InChIKeyNQCIWVZXQAWJKZ-NTEUORMPSA-N
XLogP3.00
TPSA95.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.82
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-(4-chlorophenyl)sulfonyl-3-[(2,6-dimethylpyrimidin-4-yl)amino]prop-2-enenitrile?
The IUPAC name of (E)-2-(4-chlorophenyl)sulfonyl-3-[(2,6-dimethylpyrimidin-4-yl)amino]prop-2-enenitrile (CID 2819201) is (E)-2-(4-chlorophenyl)sulfonyl-3-[(2,6-dimethylpyrimidin-4-yl)amino]prop-2-enenitrile.
What is the SMILES notation for (E)-2-(4-chlorophenyl)sulfonyl-3-[(2,6-dimethylpyrimidin-4-yl)amino]prop-2-enenitrile?
The canonical SMILES for (E)-2-(4-chlorophenyl)sulfonyl-3-[(2,6-dimethylpyrimidin-4-yl)amino]prop-2-enenitrile is Cc1cc(N/C=C(\C#N)S(=O)(=O)c2ccc(Cl)cc2)nc(C)n1.
What is the InChIKey of (E)-2-(4-chlorophenyl)sulfonyl-3-[(2,6-dimethylpyrimidin-4-yl)amino]prop-2-enenitrile?
The InChIKey is NQCIWVZXQAWJKZ-NTEUORMPSA-N. The full InChI is InChI=1S/C15H13ClN4O2S/c1-10-7-15(20-11(2)19-10)18-9-14(8-17)23(21,22)13-5-3-12(16)4-6-13/h3-7,9H,1-2H3,(H,18,19,20)/b14-9+.
What are the key properties of (E)-2-(4-chlorophenyl)sulfonyl-3-[(2,6-dimethylpyrimidin-4-yl)amino]prop-2-enenitrile?
(E)-2-(4-chlorophenyl)sulfonyl-3-[(2,6-dimethylpyrimidin-4-yl)amino]prop-2-enenitrile has a molecular weight of 348.82 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(4-chlorophenyl)sulfonyl-3-[(2,6-dimethylpyrimidin-4-yl)amino]prop-2-enenitrile is sourced from PubChem (CID 2819201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).