4-[5-(2,3-dihydro-1-benzofuran-4-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-N,N-dimethylbenzenesulfonamide

C22H22N6O3S — CID 121432934

IUPAC4-[5-(2,3-dihydro-1-benzofuran-4-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(-c2cnc(NCc3cccc4c3CCO4)n3cnnc23)cc1
InChIInChI=1S/C22H22N6O3S/c1-27(2)32(29,30)17-8-6-15(7-9-17)19-13-24-22(28-14-25-26-21(19)28)23-12-16-4-3-5-20-18(16)10-11-31-20/h3-9,13-14H,10-12H2,1-2H3,(H,23,24)
InChIKeyWHKQTEVRNINIBA-UHFFFAOYSA-N
MW450.52 g/mol
LogP2.59
Rot. Bonds6

About 4-[5-(2,3-dihydro-1-benzofuran-4-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-N,N-dimethylbenzenesulfonamide

4-[5-(2,3-dihydro-1-benzofuran-4-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-N,N-dimethylbenzenesulfonamide (PubChem CID 121432934) has the molecular formula C22H22N6O3S and a molecular weight of 450.52 g/mol. Its IUPAC name is 4-[5-(2,3-dihydro-1-benzofuran-4-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[5-(2,3-dihydro-1-benzofuran-4-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-N,N-dimethylbenzenesulfonamide
PubChem CID121432934
Molecular FormulaC22H22N6O3S
Molecular Weight450.52 g/mol
Exact Mass450.15
IUPAC Name4-[5-(2,3-dihydro-1-benzofuran-4-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(-c2cnc(NCc3cccc4c3CCO4)n3cnnc23)cc1
InChIInChI=1S/C22H22N6O3S/c1-27(2)32(29,30)17-8-6-15(7-9-17)19-13-24-22(28-14-25-26-21(19)28)23-12-16-4-3-5-20-18(16)10-11-31-20/h3-9,13-14H,10-12H2,1-2H3,(H,23,24)
InChIKeyWHKQTEVRNINIBA-UHFFFAOYSA-N
XLogP2.59
TPSA101.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(2,3-dihydro-1-benzofuran-4-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-[5-(2,3-dihydro-1-benzofuran-4-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-N,N-dimethylbenzenesulfonamide (CID 121432934) is 4-[5-(2,3-dihydro-1-benzofuran-4-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-[5-(2,3-dihydro-1-benzofuran-4-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-[5-(2,3-dihydro-1-benzofuran-4-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1ccc(-c2cnc(NCc3cccc4c3CCO4)n3cnnc23)cc1.
What is the InChIKey of 4-[5-(2,3-dihydro-1-benzofuran-4-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is WHKQTEVRNINIBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O3S/c1-27(2)32(29,30)17-8-6-15(7-9-17)19-13-24-22(28-14-25-26-21(19)28)23-12-16-4-3-5-20-18(16)10-11-31-20/h3-9,13-14H,10-12H2,1-2H3,(H,23,24).
What are the key properties of 4-[5-(2,3-dihydro-1-benzofuran-4-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-N,N-dimethylbenzenesulfonamide?
4-[5-(2,3-dihydro-1-benzofuran-4-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 450.52 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2,3-dihydro-1-benzofuran-4-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 121432934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).