dimethyl 2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]sulfamoyl]benzene-1,4-dicarboxylate

C19H18N4O6S2 — CID 24588497

IUPACdimethyl 2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]sulfamoyl]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(S(=O)(=O)Nc2ccccc2Sc2nncn2C)c1
InChIInChI=1S/C19H18N4O6S2/c1-23-11-20-21-19(23)30-15-7-5-4-6-14(15)22-31(26,27)16-10-12(17(24)28-2)8-9-13(16)18(25)29-3/h4-11,22H,1-3H3
InChIKeyBRMONIKGQORZQB-UHFFFAOYSA-N
MW462.51 g/mol
LogP2.34
Rot. Bonds7

About dimethyl 2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]sulfamoyl]benzene-1,4-dicarboxylate

dimethyl 2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]sulfamoyl]benzene-1,4-dicarboxylate (PubChem CID 24588497) has the molecular formula C19H18N4O6S2 and a molecular weight of 462.51 g/mol. Its IUPAC name is dimethyl 2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]sulfamoyl]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]sulfamoyl]benzene-1,4-dicarboxylate
PubChem CID24588497
Molecular FormulaC19H18N4O6S2
Molecular Weight462.51 g/mol
Exact Mass462.07
IUPAC Namedimethyl 2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]sulfamoyl]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(S(=O)(=O)Nc2ccccc2Sc2nncn2C)c1
InChIInChI=1S/C19H18N4O6S2/c1-23-11-20-21-19(23)30-15-7-5-4-6-14(15)22-31(26,27)16-10-12(17(24)28-2)8-9-13(16)18(25)29-3/h4-11,22H,1-3H3
InChIKeyBRMONIKGQORZQB-UHFFFAOYSA-N
XLogP2.34
TPSA129.48 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze dimethyl 2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]sulfamoyl]benzene-1,4-dicarboxylate with MolForge

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Related Compounds

methyl 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoate
CID 138109724
3,4-dimethyl-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]benzenesulfonamide
CID 17444518
2,3-dichloro-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]benzenesulfonamide
CID 24588492
4-tert-butyl-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]benzenesulfonamide
CID 17466064
4-methyl-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]benzenesulfonamide
CID 17444200
N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-3-(trifluoromethoxy)benzenesulfonamide
CID 24662824
N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-4-propan-2-ylbenzenesulfonamide
CID 17466595
dimethyl 2-(quinolin-8-ylsulfamoyl)benzene-1,4-dicarboxylate
CID 24502183
dimethyl 2-[[2-(2,2,2-trifluoroethylcarbamoyl)phenyl]sulfamoyl]benzene-1,4-dicarboxylate
CID 24502350
dimethyl 2-[(4,5-dimethoxy-2-methylphenyl)sulfamoyl]benzene-1,4-dicarboxylate
CID 26949768
dimethyl 2-[(5-chloro-2-fluorophenyl)sulfamoyl]benzene-1,4-dicarboxylate
CID 4794038
methyl 4-methyl-3-[(2-propan-2-ylphenyl)sulfamoyl]benzoate
CID 35507391

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]sulfamoyl]benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]sulfamoyl]benzene-1,4-dicarboxylate (CID 24588497) is dimethyl 2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]sulfamoyl]benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]sulfamoyl]benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]sulfamoyl]benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OC)c(S(=O)(=O)Nc2ccccc2Sc2nncn2C)c1.
What is the InChIKey of dimethyl 2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]sulfamoyl]benzene-1,4-dicarboxylate?
The InChIKey is BRMONIKGQORZQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O6S2/c1-23-11-20-21-19(23)30-15-7-5-4-6-14(15)22-31(26,27)16-10-12(17(24)28-2)8-9-13(16)18(25)29-3/h4-11,22H,1-3H3.
What are the key properties of dimethyl 2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]sulfamoyl]benzene-1,4-dicarboxylate?
dimethyl 2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]sulfamoyl]benzene-1,4-dicarboxylate has a molecular weight of 462.51 g/mol, XLogP of 2.34, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]sulfamoyl]benzene-1,4-dicarboxylate is sourced from PubChem (CID 24588497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).