2-N,2-N-dimethyl-4-(4-methylphenoxy)-6-N-(2-methyltriazol-4-yl)-1-benzofuran-2,6-dicarboxamide;sulfur dioxide

C22H21N5O6S — CID 158269151

IUPAC2-N,2-N-dimethyl-4-(4-methylphenoxy)-6-N-(2-methyltriazol-4-yl)-1-benzofuran-2,6-dicarboxamide;sulfur dioxide
SMILESCc1ccc(Oc2cc(C(=O)Nc3cnn(C)n3)cc3oc(C(=O)N(C)C)cc23)cc1.O=S=O
InChIInChI=1S/C22H21N5O4.O2S/c1-13-5-7-15(8-6-13)30-17-9-14(21(28)24-20-12-23-27(4)25-20)10-18-16(17)11-19(31-18)22(29)26(2)3;1-3-2/h5-12H,1-4H3,(H,24,25,28);
InChIKeyGIUWZJOPYNQEGF-UHFFFAOYSA-N
MW483.51 g/mol
LogP2.95
Rot. Bonds5

About 2-N,2-N-dimethyl-4-(4-methylphenoxy)-6-N-(2-methyltriazol-4-yl)-1-benzofuran-2,6-dicarboxamide;sulfur dioxide

2-N,2-N-dimethyl-4-(4-methylphenoxy)-6-N-(2-methyltriazol-4-yl)-1-benzofuran-2,6-dicarboxamide;sulfur dioxide (PubChem CID 158269151) has the molecular formula C22H21N5O6S and a molecular weight of 483.51 g/mol. Its IUPAC name is 2-N,2-N-dimethyl-4-(4-methylphenoxy)-6-N-(2-methyltriazol-4-yl)-1-benzofuran-2,6-dicarboxamide;sulfur dioxide.

Molecular Properties

Compound Name2-N,2-N-dimethyl-4-(4-methylphenoxy)-6-N-(2-methyltriazol-4-yl)-1-benzofuran-2,6-dicarboxamide;sulfur dioxide
PubChem CID158269151
Molecular FormulaC22H21N5O6S
Molecular Weight483.51 g/mol
Exact Mass483.12
IUPAC Name2-N,2-N-dimethyl-4-(4-methylphenoxy)-6-N-(2-methyltriazol-4-yl)-1-benzofuran-2,6-dicarboxamide;sulfur dioxide
SMILESCc1ccc(Oc2cc(C(=O)Nc3cnn(C)n3)cc3oc(C(=O)N(C)C)cc23)cc1.O=S=O
InChIInChI=1S/C22H21N5O4.O2S/c1-13-5-7-15(8-6-13)30-17-9-14(21(28)24-20-12-23-27(4)25-20)10-18-16(17)11-19(31-18)22(29)26(2)3;1-3-2/h5-12H,1-4H3,(H,24,25,28);
InChIKeyGIUWZJOPYNQEGF-UHFFFAOYSA-N
XLogP2.95
TPSA136.63 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.51
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-N,2-N-dimethyl-4-(4-methylphenoxy)-6-N-(2-methyltriazol-4-yl)-1-benzofuran-2,6-dicarboxamide;sulfur dioxide?
The IUPAC name of 2-N,2-N-dimethyl-4-(4-methylphenoxy)-6-N-(2-methyltriazol-4-yl)-1-benzofuran-2,6-dicarboxamide;sulfur dioxide (CID 158269151) is 2-N,2-N-dimethyl-4-(4-methylphenoxy)-6-N-(2-methyltriazol-4-yl)-1-benzofuran-2,6-dicarboxamide;sulfur dioxide.
What is the SMILES notation for 2-N,2-N-dimethyl-4-(4-methylphenoxy)-6-N-(2-methyltriazol-4-yl)-1-benzofuran-2,6-dicarboxamide;sulfur dioxide?
The canonical SMILES for 2-N,2-N-dimethyl-4-(4-methylphenoxy)-6-N-(2-methyltriazol-4-yl)-1-benzofuran-2,6-dicarboxamide;sulfur dioxide is Cc1ccc(Oc2cc(C(=O)Nc3cnn(C)n3)cc3oc(C(=O)N(C)C)cc23)cc1.O=S=O.
What is the InChIKey of 2-N,2-N-dimethyl-4-(4-methylphenoxy)-6-N-(2-methyltriazol-4-yl)-1-benzofuran-2,6-dicarboxamide;sulfur dioxide?
The InChIKey is GIUWZJOPYNQEGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O4.O2S/c1-13-5-7-15(8-6-13)30-17-9-14(21(28)24-20-12-23-27(4)25-20)10-18-16(17)11-19(31-18)22(29)26(2)3;1-3-2/h5-12H,1-4H3,(H,24,25,28);.
What are the key properties of 2-N,2-N-dimethyl-4-(4-methylphenoxy)-6-N-(2-methyltriazol-4-yl)-1-benzofuran-2,6-dicarboxamide;sulfur dioxide?
2-N,2-N-dimethyl-4-(4-methylphenoxy)-6-N-(2-methyltriazol-4-yl)-1-benzofuran-2,6-dicarboxamide;sulfur dioxide has a molecular weight of 483.51 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,2-N-dimethyl-4-(4-methylphenoxy)-6-N-(2-methyltriazol-4-yl)-1-benzofuran-2,6-dicarboxamide;sulfur dioxide is sourced from PubChem (CID 158269151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).