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

C15H13ClN4O2S — CID 3449455

IUPAC2-(4-chlorophenyl)sulfonyl-3-[(4,6-dimethylpyrimidin-2-yl)amino]prop-2-enenitrile
SMILESCc1cc(C)nc(NC=C(C#N)S(=O)(=O)c2ccc(Cl)cc2)n1
InChIInChI=1S/C15H13ClN4O2S/c1-10-7-11(2)20-15(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)
InChIKeyAKBBNUDHZCMUNG-UHFFFAOYSA-N
MW348.82 g/mol
LogP3.00
Rot. Bonds4

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

2-(4-chlorophenyl)sulfonyl-3-[(4,6-dimethylpyrimidin-2-yl)amino]prop-2-enenitrile (PubChem CID 3449455) has the molecular formula C15H13ClN4O2S and a molecular weight of 348.82 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfonyl-3-[(4,6-dimethylpyrimidin-2-yl)amino]prop-2-enenitrile.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfonyl-3-[(4,6-dimethylpyrimidin-2-yl)amino]prop-2-enenitrile
PubChem CID3449455
Molecular FormulaC15H13ClN4O2S
Molecular Weight348.82 g/mol
Exact Mass348.04
IUPAC Name2-(4-chlorophenyl)sulfonyl-3-[(4,6-dimethylpyrimidin-2-yl)amino]prop-2-enenitrile
SMILESCc1cc(C)nc(NC=C(C#N)S(=O)(=O)c2ccc(Cl)cc2)n1
InChIInChI=1S/C15H13ClN4O2S/c1-10-7-11(2)20-15(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)
InChIKeyAKBBNUDHZCMUNG-UHFFFAOYSA-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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Related Compounds

2-[(4-Chlorophenyl)sulfonyl]-3-[(2,6-dimethylpyrimidin-4-yl)amino]acrylonitrile
CID 2819201
2-((2-Chlorophenyl)sulfonyl)-3-((2,6-dimethylpyrimidin-4-yl)amino)acrylonitrile
CID 2819205
(6-Chloro-2-methyl-4-pyrimidinyl)methyl 4-chlorophenyl sulfone
CID 1476657
4-chloro-N'-(4,6-dimethylpyrimidin-2-yl)benzenesulfonohydrazide
CID 2515357
2-chloro-N-cyano-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide
CID 658851
Benzenesulfonamide, 2-chloro-N-(((4,6-dimethyl-2-pyrimidinyl)amino)carbonyl)-
CID 182458
N-(6-{[(4-chlorophenyl)sulfanyl]methyl}-2-methyl-4-pyrimidinyl)-N-methylamine
CID 1476642
(E)-2-(2-chlorophenyl)sulfonyl-3-(pyrimidin-2-ylamino)prop-2-enenitrile
CID 2819209
2-[4-(4-Chlorobenzenesulfonyl)piperazin-1-YL]-N-ethyl-6-methylpyrimidin-4-amine
CID 18566560
5-[(4-Chlorophenyl)sulfanyl]-4-methyl-2-pyrimidinylamine
CID 1475314
4-chloro-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide
CID 717511
N-[4-[(4-chlorophenyl)sulfanyl]-6-(trifluoromethyl)-2-pyrimidinyl]-N-ethylamine
CID 1483194

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfonyl-3-[(4,6-dimethylpyrimidin-2-yl)amino]prop-2-enenitrile?
The IUPAC name of 2-(4-chlorophenyl)sulfonyl-3-[(4,6-dimethylpyrimidin-2-yl)amino]prop-2-enenitrile (CID 3449455) is 2-(4-chlorophenyl)sulfonyl-3-[(4,6-dimethylpyrimidin-2-yl)amino]prop-2-enenitrile.
What is the SMILES notation for 2-(4-chlorophenyl)sulfonyl-3-[(4,6-dimethylpyrimidin-2-yl)amino]prop-2-enenitrile?
The canonical SMILES for 2-(4-chlorophenyl)sulfonyl-3-[(4,6-dimethylpyrimidin-2-yl)amino]prop-2-enenitrile is Cc1cc(C)nc(NC=C(C#N)S(=O)(=O)c2ccc(Cl)cc2)n1.
What is the InChIKey of 2-(4-chlorophenyl)sulfonyl-3-[(4,6-dimethylpyrimidin-2-yl)amino]prop-2-enenitrile?
The InChIKey is AKBBNUDHZCMUNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN4O2S/c1-10-7-11(2)20-15(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).
What are the key properties of 2-(4-chlorophenyl)sulfonyl-3-[(4,6-dimethylpyrimidin-2-yl)amino]prop-2-enenitrile?
2-(4-chlorophenyl)sulfonyl-3-[(4,6-dimethylpyrimidin-2-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 2-(4-chlorophenyl)sulfonyl-3-[(4,6-dimethylpyrimidin-2-yl)amino]prop-2-enenitrile is sourced from PubChem (CID 3449455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).