3,4-dimethoxy-N-[[4-(2-methylphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]benzenesulfonamide

C19H22N4O4S2 — CID 42421120

IUPAC3,4-dimethoxy-N-[[4-(2-methylphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCc2nnc(SC)n2-c2ccccc2C)cc1OC
InChIInChI=1S/C19H22N4O4S2/c1-13-7-5-6-8-15(13)23-18(21-22-19(23)28-4)12-20-29(24,25)14-9-10-16(26-2)17(11-14)27-3/h5-11,20H,12H2,1-4H3
InChIKeyKXDWDJLQYUVBER-UHFFFAOYSA-N
MW434.54 g/mol
LogP2.79
Rot. Bonds8

About 3,4-dimethoxy-N-[[4-(2-methylphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]benzenesulfonamide

3,4-dimethoxy-N-[[4-(2-methylphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]benzenesulfonamide (PubChem CID 42421120) has the molecular formula C19H22N4O4S2 and a molecular weight of 434.54 g/mol. Its IUPAC name is 3,4-dimethoxy-N-[[4-(2-methylphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name3,4-dimethoxy-N-[[4-(2-methylphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]benzenesulfonamide
PubChem CID42421120
Molecular FormulaC19H22N4O4S2
Molecular Weight434.54 g/mol
Exact Mass434.11
IUPAC Name3,4-dimethoxy-N-[[4-(2-methylphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCc2nnc(SC)n2-c2ccccc2C)cc1OC
InChIInChI=1S/C19H22N4O4S2/c1-13-7-5-6-8-15(13)23-18(21-22-19(23)28-4)12-20-29(24,25)14-9-10-16(26-2)17(11-14)27-3/h5-11,20H,12H2,1-4H3
InChIKeyKXDWDJLQYUVBER-UHFFFAOYSA-N
XLogP2.79
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-N-[[4-(2-methylphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]benzenesulfonamide?
The IUPAC name of 3,4-dimethoxy-N-[[4-(2-methylphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]benzenesulfonamide (CID 42421120) is 3,4-dimethoxy-N-[[4-(2-methylphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 3,4-dimethoxy-N-[[4-(2-methylphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]benzenesulfonamide?
The canonical SMILES for 3,4-dimethoxy-N-[[4-(2-methylphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]benzenesulfonamide is COc1ccc(S(=O)(=O)NCc2nnc(SC)n2-c2ccccc2C)cc1OC.
What is the InChIKey of 3,4-dimethoxy-N-[[4-(2-methylphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]benzenesulfonamide?
The InChIKey is KXDWDJLQYUVBER-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O4S2/c1-13-7-5-6-8-15(13)23-18(21-22-19(23)28-4)12-20-29(24,25)14-9-10-16(26-2)17(11-14)27-3/h5-11,20H,12H2,1-4H3.
What are the key properties of 3,4-dimethoxy-N-[[4-(2-methylphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]benzenesulfonamide?
3,4-dimethoxy-N-[[4-(2-methylphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]benzenesulfonamide has a molecular weight of 434.54 g/mol, XLogP of 2.79, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-N-[[4-(2-methylphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 42421120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).