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

C22H22N4O2S2 — CID 39967175

IUPAC4-methyl-N-[(1R)-1-phenyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@H](CCSc2nnc3ccccn23)c2ccccc2)cc1
InChIInChI=1S/C22H22N4O2S2/c1-17-10-12-19(13-11-17)30(27,28)25-20(18-7-3-2-4-8-18)14-16-29-22-24-23-21-9-5-6-15-26(21)22/h2-13,15,20,25H,14,16H2,1H3/t20-/m1/s1
InChIKeyAZJLRRADTATFFK-HXUWFJFHSA-N
MW438.58 g/mol
LogP4.24
Rot. Bonds8

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

4-methyl-N-[(1R)-1-phenyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propyl]benzenesulfonamide (PubChem CID 39967175) has the molecular formula C22H22N4O2S2 and a molecular weight of 438.58 g/mol. Its IUPAC name is 4-methyl-N-[(1R)-1-phenyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[(1R)-1-phenyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propyl]benzenesulfonamide
PubChem CID39967175
Molecular FormulaC22H22N4O2S2
Molecular Weight438.58 g/mol
Exact Mass438.12
IUPAC Name4-methyl-N-[(1R)-1-phenyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@H](CCSc2nnc3ccccn23)c2ccccc2)cc1
InChIInChI=1S/C22H22N4O2S2/c1-17-10-12-19(13-11-17)30(27,28)25-20(18-7-3-2-4-8-18)14-16-29-22-24-23-21-9-5-6-15-26(21)22/h2-13,15,20,25H,14,16H2,1H3/t20-/m1/s1
InChIKeyAZJLRRADTATFFK-HXUWFJFHSA-N
XLogP4.24
TPSA76.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.58
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-chloro-N-[(1S)-1-phenyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propyl]benzenesulfonamide
CID 27715059
N-[3-(1-cyclopropylimidazol-2-yl)sulfanyl-1-phenylpropyl]-4-methylbenzenesulfonamide
CID 55508857
4-methyl-N-[1-phenyl-3-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propyl]benzenesulfonamide
CID 18130922
4-chloro-N-[(1S)-3-(1-methyltetrazol-5-yl)sulfanyl-1-phenylpropyl]benzenesulfonamide
CID 27694961
N-(3-chloro-1-phenylpropyl)-4-methylbenzenesulfonamide
CID 4961653
N-[(1S)-1-(4-methylphenyl)propyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide
CID 7888712
4-methyl-N-(1-phenyl-4-phenylsulfanylpentyl)benzenesulfonamide
CID 152503716
N-(2-amino-1-phenylethyl)-4-methylbenzenesulfonamide
CID 18003405
N-[3-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-phenylpropyl]-4-methylbenzenesulfonamide
CID 75856643
4-methyl-N-(3-oxo-1-phenylpropyl)benzenesulfonamide
CID 16743861
2-(propylamino)-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)butanenitrile
CID 63054624
4-methyl-N-[2-(1-methylimidazol-2-yl)-1-phenylethyl]benzenesulfonamide
CID 102352481

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(1R)-1-phenyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propyl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[(1R)-1-phenyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propyl]benzenesulfonamide (CID 39967175) is 4-methyl-N-[(1R)-1-phenyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propyl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[(1R)-1-phenyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propyl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[(1R)-1-phenyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)N[C@H](CCSc2nnc3ccccn23)c2ccccc2)cc1.
What is the InChIKey of 4-methyl-N-[(1R)-1-phenyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propyl]benzenesulfonamide?
The InChIKey is AZJLRRADTATFFK-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H22N4O2S2/c1-17-10-12-19(13-11-17)30(27,28)25-20(18-7-3-2-4-8-18)14-16-29-22-24-23-21-9-5-6-15-26(21)22/h2-13,15,20,25H,14,16H2,1H3/t20-/m1/s1.
What are the key properties of 4-methyl-N-[(1R)-1-phenyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propyl]benzenesulfonamide?
4-methyl-N-[(1R)-1-phenyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propyl]benzenesulfonamide has a molecular weight of 438.58 g/mol, XLogP of 4.24, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(1R)-1-phenyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propyl]benzenesulfonamide is sourced from PubChem (CID 39967175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).