N-[(6-chloro-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-methyl-N-phenylbenzenesulfonamide

C21H20ClN5O2S — CID 46268213

IUPACN-[(6-chloro-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-methyl-N-phenylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(Cc2nc3nc(C)c(Cl)c(C)n3n2)c2ccccc2)cc1
InChIInChI=1S/C21H20ClN5O2S/c1-14-9-11-18(12-10-14)30(28,29)26(17-7-5-4-6-8-17)13-19-24-21-23-15(2)20(22)16(3)27(21)25-19/h4-12H,13H2,1-3H3
InChIKeyZYEZNMCIUXJXLR-UHFFFAOYSA-N
MW441.94 g/mol
LogP4.10
Rot. Bonds5

About N-[(6-chloro-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-methyl-N-phenylbenzenesulfonamide

N-[(6-chloro-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-methyl-N-phenylbenzenesulfonamide (PubChem CID 46268213) has the molecular formula C21H20ClN5O2S and a molecular weight of 441.94 g/mol. Its IUPAC name is N-[(6-chloro-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-methyl-N-phenylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(6-chloro-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-methyl-N-phenylbenzenesulfonamide
PubChem CID46268213
Molecular FormulaC21H20ClN5O2S
Molecular Weight441.94 g/mol
Exact Mass441.10
IUPAC NameN-[(6-chloro-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-methyl-N-phenylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(Cc2nc3nc(C)c(Cl)c(C)n3n2)c2ccccc2)cc1
InChIInChI=1S/C21H20ClN5O2S/c1-14-9-11-18(12-10-14)30(28,29)26(17-7-5-4-6-8-17)13-19-24-21-23-15(2)20(22)16(3)27(21)25-19/h4-12H,13H2,1-3H3
InChIKeyZYEZNMCIUXJXLR-UHFFFAOYSA-N
XLogP4.10
TPSA80.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.94
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-[(6-chloro-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-methyl-N-phenylbenzenesulfonamide with MolForge

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Related Compounds

N-(6-chloro-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-(2-phenoxyethyl)benzenesulfonamide
CID 50751978
N-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-N-(4-ethoxyphenyl)-4-methylbenzenesulfonamide
CID 46268202
N-[(2,6-dichlorophenyl)methyl]-4-methyl-N-phenylbenzenesulfonamide
CID 3975457
N-(chloromethyl)-4-methyl-N-phenylbenzenesulfonamide
CID 69007007
N-[(4-chlorophenyl)methyl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 3959248
N-benzyl-4-methyl-N-(4-phenylphenyl)benzenesulfonamide
CID 162402411
N-benzyl-N-(4-fluorophenyl)-4-methylbenzenesulfonamide
CID 35766204
N-[(2,4-dichlorophenyl)methyl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 3597205
N-(2-bromoprop-2-enyl)-4-methyl-N-phenylbenzenesulfonamide
CID 102104553
N-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-4-fluoro-N-phenylbenzenesulfonamide
CID 75415023
N-[(6-chloro-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-N-(4-methoxyphenyl)-3-methylbutanamide
CID 50749222
3,4-dichloro-N-ethyl-N-phenylbenzenesulfonamide
CID 2234505

Frequently Asked Questions

What is the IUPAC name of N-[(6-chloro-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-methyl-N-phenylbenzenesulfonamide?
The IUPAC name of N-[(6-chloro-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-methyl-N-phenylbenzenesulfonamide (CID 46268213) is N-[(6-chloro-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-methyl-N-phenylbenzenesulfonamide.
What is the SMILES notation for N-[(6-chloro-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-methyl-N-phenylbenzenesulfonamide?
The canonical SMILES for N-[(6-chloro-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-methyl-N-phenylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N(Cc2nc3nc(C)c(Cl)c(C)n3n2)c2ccccc2)cc1.
What is the InChIKey of N-[(6-chloro-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-methyl-N-phenylbenzenesulfonamide?
The InChIKey is ZYEZNMCIUXJXLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5O2S/c1-14-9-11-18(12-10-14)30(28,29)26(17-7-5-4-6-8-17)13-19-24-21-23-15(2)20(22)16(3)27(21)25-19/h4-12H,13H2,1-3H3.
What are the key properties of N-[(6-chloro-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-methyl-N-phenylbenzenesulfonamide?
N-[(6-chloro-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-methyl-N-phenylbenzenesulfonamide has a molecular weight of 441.94 g/mol, XLogP of 4.10, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-chloro-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-methyl-N-phenylbenzenesulfonamide is sourced from PubChem (CID 46268213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).