2-[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]sulfonyl-N-(3,4-dichlorophenyl)acetamide

C21H16Cl2N4O4S — CID 122191133

IUPAC2-[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]sulfonyl-N-(3,4-dichlorophenyl)acetamide
SMILESCc1cc(C#N)cc(C)c1Oc1ccnc(S(=O)(=O)CC(=O)Nc2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C21H16Cl2N4O4S/c1-12-7-14(10-24)8-13(2)20(12)31-19-5-6-25-21(27-19)32(29,30)11-18(28)26-15-3-4-16(22)17(23)9-15/h3-9H,11H2,1-2H3,(H,26,28)
InChIKeySBNTZNWUKHODEK-UHFFFAOYSA-N
MW491.36 g/mol
LogP4.48
Rot. Bonds6

About 2-[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]sulfonyl-N-(3,4-dichlorophenyl)acetamide

2-[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]sulfonyl-N-(3,4-dichlorophenyl)acetamide (PubChem CID 122191133) has the molecular formula C21H16Cl2N4O4S and a molecular weight of 491.36 g/mol. Its IUPAC name is 2-[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]sulfonyl-N-(3,4-dichlorophenyl)acetamide.

Molecular Properties

Compound Name2-[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]sulfonyl-N-(3,4-dichlorophenyl)acetamide
PubChem CID122191133
Molecular FormulaC21H16Cl2N4O4S
Molecular Weight491.36 g/mol
Exact Mass490.03
IUPAC Name2-[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]sulfonyl-N-(3,4-dichlorophenyl)acetamide
SMILESCc1cc(C#N)cc(C)c1Oc1ccnc(S(=O)(=O)CC(=O)Nc2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C21H16Cl2N4O4S/c1-12-7-14(10-24)8-13(2)20(12)31-19-5-6-25-21(27-19)32(29,30)11-18(28)26-15-3-4-16(22)17(23)9-15/h3-9H,11H2,1-2H3,(H,26,28)
InChIKeySBNTZNWUKHODEK-UHFFFAOYSA-N
XLogP4.48
TPSA122.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.36
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]sulfonyl-N-(3,4-dichlorophenyl)acetamide?
The IUPAC name of 2-[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]sulfonyl-N-(3,4-dichlorophenyl)acetamide (CID 122191133) is 2-[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]sulfonyl-N-(3,4-dichlorophenyl)acetamide.
What is the SMILES notation for 2-[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]sulfonyl-N-(3,4-dichlorophenyl)acetamide?
The canonical SMILES for 2-[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]sulfonyl-N-(3,4-dichlorophenyl)acetamide is Cc1cc(C#N)cc(C)c1Oc1ccnc(S(=O)(=O)CC(=O)Nc2ccc(Cl)c(Cl)c2)n1.
What is the InChIKey of 2-[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]sulfonyl-N-(3,4-dichlorophenyl)acetamide?
The InChIKey is SBNTZNWUKHODEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2N4O4S/c1-12-7-14(10-24)8-13(2)20(12)31-19-5-6-25-21(27-19)32(29,30)11-18(28)26-15-3-4-16(22)17(23)9-15/h3-9H,11H2,1-2H3,(H,26,28).
What are the key properties of 2-[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]sulfonyl-N-(3,4-dichlorophenyl)acetamide?
2-[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]sulfonyl-N-(3,4-dichlorophenyl)acetamide has a molecular weight of 491.36 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]sulfonyl-N-(3,4-dichlorophenyl)acetamide is sourced from PubChem (CID 122191133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).