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

C18H20N4O4S — CID 22771737

IUPAC3,4-dimethoxy-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2ncn(Cc3cccc(C)c3)n2)cc1OC
InChIInChI=1S/C18H20N4O4S/c1-13-5-4-6-14(9-13)11-22-12-19-18(20-22)21-27(23,24)15-7-8-16(25-2)17(10-15)26-3/h4-10,12H,11H2,1-3H3,(H,20,21)
InChIKeyJECDTFLCZFDTLP-UHFFFAOYSA-N
MW388.45 g/mol
LogP2.45
Rot. Bonds7

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

3,4-dimethoxy-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]benzenesulfonamide (PubChem CID 22771737) has the molecular formula C18H20N4O4S and a molecular weight of 388.45 g/mol. Its IUPAC name is 3,4-dimethoxy-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name3,4-dimethoxy-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]benzenesulfonamide
PubChem CID22771737
Molecular FormulaC18H20N4O4S
Molecular Weight388.45 g/mol
Exact Mass388.12
IUPAC Name3,4-dimethoxy-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2ncn(Cc3cccc(C)c3)n2)cc1OC
InChIInChI=1S/C18H20N4O4S/c1-13-5-4-6-14(9-13)11-22-12-19-18(20-22)21-27(23,24)15-7-8-16(25-2)17(10-15)26-3/h4-10,12H,11H2,1-3H3,(H,20,21)
InChIKeyJECDTFLCZFDTLP-UHFFFAOYSA-N
XLogP2.45
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]benzenesulfonamide
CID 22771721
N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]-4-propan-2-ylbenzenesulfonamide
CID 22771727
4-butyl-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]benzenesulfonamide
CID 22771728
4-ethyl-N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]benzenesulfonamide
CID 22772226
N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3,4-dimethoxybenzenesulfonamide
CID 22202423
4-ethoxy-N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]benzenesulfonamide
CID 22772225
4-methoxy-N-[1-(pyridin-3-ylmethyl)-1,2,4-triazol-3-yl]benzenesulfonamide
CID 51109070
(3R)-6,7-dimethoxy-3-[[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]amino]-3H-2-benzofuran-1-one
CID 29092013
N-(1-benzyl-1,2,4-triazol-3-yl)-2,5-dimethylbenzenesulfonamide
CID 4775772
3,4-dimethoxy-N-[4-(pyrazol-1-ylmethyl)phenyl]benzenesulfonamide
CID 22205258
N-(1-benzyl-1,2,4-triazol-3-yl)-4-chlorobenzenesulfonamide
CID 19581941
N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-4-(2-methylpropyl)benzenesulfonamide
CID 22772069

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]benzenesulfonamide?
The IUPAC name of 3,4-dimethoxy-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]benzenesulfonamide (CID 22771737) is 3,4-dimethoxy-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]benzenesulfonamide.
What is the SMILES notation for 3,4-dimethoxy-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]benzenesulfonamide?
The canonical SMILES for 3,4-dimethoxy-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]benzenesulfonamide is COc1ccc(S(=O)(=O)Nc2ncn(Cc3cccc(C)c3)n2)cc1OC.
What is the InChIKey of 3,4-dimethoxy-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]benzenesulfonamide?
The InChIKey is JECDTFLCZFDTLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O4S/c1-13-5-4-6-14(9-13)11-22-12-19-18(20-22)21-27(23,24)15-7-8-16(25-2)17(10-15)26-3/h4-10,12H,11H2,1-3H3,(H,20,21).
What are the key properties of 3,4-dimethoxy-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]benzenesulfonamide?
3,4-dimethoxy-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]benzenesulfonamide has a molecular weight of 388.45 g/mol, XLogP of 2.45, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]benzenesulfonamide is sourced from PubChem (CID 22771737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).