methyl 3-amino-4-(1,3,4-thiadiazol-2-ylsulfamoyl)benzoate

C10H10N4O4S2 — CID 29031266

IUPACmethyl 3-amino-4-(1,3,4-thiadiazol-2-ylsulfamoyl)benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)Nc2nncs2)c(N)c1
InChIInChI=1S/C10H10N4O4S2/c1-18-9(15)6-2-3-8(7(11)4-6)20(16,17)14-10-13-12-5-19-10/h2-5H,11H2,1H3,(H,13,14)
InChIKeyNETSUKGCOBSTDO-UHFFFAOYSA-N
MW314.35 g/mol
LogP0.71
Rot. Bonds4

About methyl 3-amino-4-(1,3,4-thiadiazol-2-ylsulfamoyl)benzoate

methyl 3-amino-4-(1,3,4-thiadiazol-2-ylsulfamoyl)benzoate (PubChem CID 29031266) has the molecular formula C10H10N4O4S2 and a molecular weight of 314.35 g/mol. Its IUPAC name is methyl 3-amino-4-(1,3,4-thiadiazol-2-ylsulfamoyl)benzoate.

Molecular Properties

Compound Namemethyl 3-amino-4-(1,3,4-thiadiazol-2-ylsulfamoyl)benzoate
PubChem CID29031266
Molecular FormulaC10H10N4O4S2
Molecular Weight314.35 g/mol
Exact Mass314.01
IUPAC Namemethyl 3-amino-4-(1,3,4-thiadiazol-2-ylsulfamoyl)benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)Nc2nncs2)c(N)c1
InChIInChI=1S/C10H10N4O4S2/c1-18-9(15)6-2-3-8(7(11)4-6)20(16,17)14-10-13-12-5-19-10/h2-5H,11H2,1H3,(H,13,14)
InChIKeyNETSUKGCOBSTDO-UHFFFAOYSA-N
XLogP0.71
TPSA124.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 3-amino-4-(pyridazin-3-ylsulfamoyl)benzoate
CID 116786194
methyl 3-amino-4-methylsulfonylbenzoate
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CID 61111198
methyl 3-amino-4-[[(2S)-1-hydroxypropan-2-yl]sulfamoyl]benzoate
CID 93081321
3-amino-4-[(4-methyl-1,3-thiazol-2-yl)sulfamoyl]benzoic acid
CID 81471188
4-(aminomethyl)-2-methoxy-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 106081250
2,5-dimethoxy-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 25044343
2-methyl-1-N-(1,3,4-thiadiazol-2-yl)benzene-1,4-disulfonamide
CID 58302562
methyl 3-amino-4-[[(2S)-1-hydroxybutan-2-yl]sulfamoyl]benzoate
CID 107213661
4-chloro-2-methyl-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 75389571
2-chloro-4-methyl-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 75389570
5-bromo-2-methoxy-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 60824545

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-(1,3,4-thiadiazol-2-ylsulfamoyl)benzoate?
The IUPAC name of methyl 3-amino-4-(1,3,4-thiadiazol-2-ylsulfamoyl)benzoate (CID 29031266) is methyl 3-amino-4-(1,3,4-thiadiazol-2-ylsulfamoyl)benzoate.
What is the SMILES notation for methyl 3-amino-4-(1,3,4-thiadiazol-2-ylsulfamoyl)benzoate?
The canonical SMILES for methyl 3-amino-4-(1,3,4-thiadiazol-2-ylsulfamoyl)benzoate is COC(=O)c1ccc(S(=O)(=O)Nc2nncs2)c(N)c1.
What is the InChIKey of methyl 3-amino-4-(1,3,4-thiadiazol-2-ylsulfamoyl)benzoate?
The InChIKey is NETSUKGCOBSTDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O4S2/c1-18-9(15)6-2-3-8(7(11)4-6)20(16,17)14-10-13-12-5-19-10/h2-5H,11H2,1H3,(H,13,14).
What are the key properties of methyl 3-amino-4-(1,3,4-thiadiazol-2-ylsulfamoyl)benzoate?
methyl 3-amino-4-(1,3,4-thiadiazol-2-ylsulfamoyl)benzoate has a molecular weight of 314.35 g/mol, XLogP of 0.71, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-(1,3,4-thiadiazol-2-ylsulfamoyl)benzoate is sourced from PubChem (CID 29031266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).