4-methyl-N-[1-phenyl-3-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propyl]benzenesulfonamide

C21H21N5O2S2 — CID 18130922

IUPAC4-methyl-N-[1-phenyl-3-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(CCSc2nc3ncccn3n2)c2ccccc2)cc1
InChIInChI=1S/C21H21N5O2S2/c1-16-8-10-18(11-9-16)30(27,28)25-19(17-6-3-2-4-7-17)12-15-29-21-23-20-22-13-5-14-26(20)24-21/h2-11,13-14,19,25H,12,15H2,1H3
InChIKeyUJTUPIDCFUKEIO-UHFFFAOYSA-N
MW439.57 g/mol
LogP3.63
Rot. Bonds8

About 4-methyl-N-[1-phenyl-3-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propyl]benzenesulfonamide

4-methyl-N-[1-phenyl-3-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propyl]benzenesulfonamide (PubChem CID 18130922) has the molecular formula C21H21N5O2S2 and a molecular weight of 439.57 g/mol. Its IUPAC name is 4-methyl-N-[1-phenyl-3-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[1-phenyl-3-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propyl]benzenesulfonamide
PubChem CID18130922
Molecular FormulaC21H21N5O2S2
Molecular Weight439.57 g/mol
Exact Mass439.11
IUPAC Name4-methyl-N-[1-phenyl-3-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(CCSc2nc3ncccn3n2)c2ccccc2)cc1
InChIInChI=1S/C21H21N5O2S2/c1-16-8-10-18(11-9-16)30(27,28)25-19(17-6-3-2-4-7-17)12-15-29-21-23-20-22-13-5-14-26(20)24-21/h2-11,13-14,19,25H,12,15H2,1H3
InChIKeyUJTUPIDCFUKEIO-UHFFFAOYSA-N
XLogP3.63
TPSA89.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.57
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-methyl-N-[1-phenyl-3-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propyl]benzenesulfonamide with MolForge

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Related Compounds

4-methyl-N-[(1R)-1-phenyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propyl]benzenesulfonamide
CID 39967175
N-[3-(1-cyclopropylimidazol-2-yl)sulfanyl-1-phenylpropyl]-4-methylbenzenesulfonamide
CID 55508857
N-(3-chloro-1-phenylpropyl)-4-methylbenzenesulfonamide
CID 4961653
2-(2-phenylethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 134010697
4-methyl-N-[2-(1-methylimidazol-2-yl)-1-phenylethyl]benzenesulfonamide
CID 102352481
4-methyl-N-(1-phenyl-4-phenylsulfanylpentyl)benzenesulfonamide
CID 152503716
N-(2-amino-1-phenylethyl)-4-methylbenzenesulfonamide
CID 18003405
2-(3-phenylpropylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 52544189
2-methyl-N-(1-phenylbutyl)pyrazolo[1,5-a]pyrimidine-3-sulfonamide
CID 146149170
4-methyl-N-(3-oxo-1-phenylpropyl)benzenesulfonamide
CID 16743861
N-[3-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-phenylpropyl]-4-methylbenzenesulfonamide
CID 75856643
4-methyl-N-[1-phenyl-3-(3,4,5-trimethoxyphenyl)propyl]benzenesulfonamide
CID 156775716

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[1-phenyl-3-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propyl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[1-phenyl-3-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propyl]benzenesulfonamide (CID 18130922) is 4-methyl-N-[1-phenyl-3-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propyl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[1-phenyl-3-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propyl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[1-phenyl-3-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)NC(CCSc2nc3ncccn3n2)c2ccccc2)cc1.
What is the InChIKey of 4-methyl-N-[1-phenyl-3-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propyl]benzenesulfonamide?
The InChIKey is UJTUPIDCFUKEIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2S2/c1-16-8-10-18(11-9-16)30(27,28)25-19(17-6-3-2-4-7-17)12-15-29-21-23-20-22-13-5-14-26(20)24-21/h2-11,13-14,19,25H,12,15H2,1H3.
What are the key properties of 4-methyl-N-[1-phenyl-3-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propyl]benzenesulfonamide?
4-methyl-N-[1-phenyl-3-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propyl]benzenesulfonamide has a molecular weight of 439.57 g/mol, XLogP of 3.63, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[1-phenyl-3-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propyl]benzenesulfonamide is sourced from PubChem (CID 18130922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).