N-[3-[(4-methoxyphenyl)sulfamoyl]-4-methylphenyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

C22H22N6O4S — CID 4832603

IUPACN-[3-[(4-methoxyphenyl)sulfamoyl]-4-methylphenyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCOc1ccc(NS(=O)(=O)c2cc(NC(=O)c3nc4nc(C)cc(C)n4n3)ccc2C)cc1
InChIInChI=1S/C22H22N6O4S/c1-13-5-6-17(12-19(13)33(30,31)27-16-7-9-18(32-4)10-8-16)24-21(29)20-25-22-23-14(2)11-15(3)28(22)26-20/h5-12,27H,1-4H3,(H,24,29)
InChIKeyCEBHTFRGVYXMGN-UHFFFAOYSA-N
MW466.52 g/mol
LogP3.11
Rot. Bonds6

About N-[3-[(4-methoxyphenyl)sulfamoyl]-4-methylphenyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

N-[3-[(4-methoxyphenyl)sulfamoyl]-4-methylphenyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 4832603) has the molecular formula C22H22N6O4S and a molecular weight of 466.52 g/mol. Its IUPAC name is N-[3-[(4-methoxyphenyl)sulfamoyl]-4-methylphenyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(4-methoxyphenyl)sulfamoyl]-4-methylphenyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID4832603
Molecular FormulaC22H22N6O4S
Molecular Weight466.52 g/mol
Exact Mass466.14
IUPAC NameN-[3-[(4-methoxyphenyl)sulfamoyl]-4-methylphenyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCOc1ccc(NS(=O)(=O)c2cc(NC(=O)c3nc4nc(C)cc(C)n4n3)ccc2C)cc1
InChIInChI=1S/C22H22N6O4S/c1-13-5-6-17(12-19(13)33(30,31)27-16-7-9-18(32-4)10-8-16)24-21(29)20-25-22-23-14(2)11-15(3)28(22)26-20/h5-12,27H,1-4H3,(H,24,29)
InChIKeyCEBHTFRGVYXMGN-UHFFFAOYSA-N
XLogP3.11
TPSA127.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.52
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-methoxyphenyl)sulfamoyl]-4-methylphenyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of N-[3-[(4-methoxyphenyl)sulfamoyl]-4-methylphenyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide (CID 4832603) is N-[3-[(4-methoxyphenyl)sulfamoyl]-4-methylphenyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for N-[3-[(4-methoxyphenyl)sulfamoyl]-4-methylphenyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for N-[3-[(4-methoxyphenyl)sulfamoyl]-4-methylphenyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide is COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3nc4nc(C)cc(C)n4n3)ccc2C)cc1.
What is the InChIKey of N-[3-[(4-methoxyphenyl)sulfamoyl]-4-methylphenyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is CEBHTFRGVYXMGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O4S/c1-13-5-6-17(12-19(13)33(30,31)27-16-7-9-18(32-4)10-8-16)24-21(29)20-25-22-23-14(2)11-15(3)28(22)26-20/h5-12,27H,1-4H3,(H,24,29).
What are the key properties of N-[3-[(4-methoxyphenyl)sulfamoyl]-4-methylphenyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
N-[3-[(4-methoxyphenyl)sulfamoyl]-4-methylphenyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 466.52 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-methoxyphenyl)sulfamoyl]-4-methylphenyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 4832603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).