methyl 3-sulfamoyl-4-(2H-tetrazol-5-yl)benzoate

C9H9N5O4S — CID 118257114

IUPACmethyl 3-sulfamoyl-4-(2H-tetrazol-5-yl)benzoate
SMILESCOC(=O)c1ccc(-c2nn[nH]n2)c(S(N)(=O)=O)c1
InChIInChI=1S/C9H9N5O4S/c1-18-9(15)5-2-3-6(8-11-13-14-12-8)7(4-5)19(10,16)17/h2-4H,1H3,(H2,10,16,17)(H,11,12,13,14)
InChIKeyIKHWRVYGFJFJJY-UHFFFAOYSA-N
MW283.27 g/mol
LogP-0.70
Rot. Bonds3

About methyl 3-sulfamoyl-4-(2H-tetrazol-5-yl)benzoate

methyl 3-sulfamoyl-4-(2H-tetrazol-5-yl)benzoate (PubChem CID 118257114) has the molecular formula C9H9N5O4S and a molecular weight of 283.27 g/mol. Its IUPAC name is methyl 3-sulfamoyl-4-(2H-tetrazol-5-yl)benzoate.

Molecular Properties

Compound Namemethyl 3-sulfamoyl-4-(2H-tetrazol-5-yl)benzoate
PubChem CID118257114
Molecular FormulaC9H9N5O4S
Molecular Weight283.27 g/mol
Exact Mass283.04
IUPAC Namemethyl 3-sulfamoyl-4-(2H-tetrazol-5-yl)benzoate
SMILESCOC(=O)c1ccc(-c2nn[nH]n2)c(S(N)(=O)=O)c1
InChIInChI=1S/C9H9N5O4S/c1-18-9(15)5-2-3-6(8-11-13-14-12-8)7(4-5)19(10,16)17/h2-4H,1H3,(H2,10,16,17)(H,11,12,13,14)
InChIKeyIKHWRVYGFJFJJY-UHFFFAOYSA-N
XLogP-0.70
TPSA140.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.27
LogP ≤ 5-0.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-sulfamoyl-4-(2H-tetrazol-5-yl)benzoate?
The IUPAC name of methyl 3-sulfamoyl-4-(2H-tetrazol-5-yl)benzoate (CID 118257114) is methyl 3-sulfamoyl-4-(2H-tetrazol-5-yl)benzoate.
What is the SMILES notation for methyl 3-sulfamoyl-4-(2H-tetrazol-5-yl)benzoate?
The canonical SMILES for methyl 3-sulfamoyl-4-(2H-tetrazol-5-yl)benzoate is COC(=O)c1ccc(-c2nn[nH]n2)c(S(N)(=O)=O)c1.
What is the InChIKey of methyl 3-sulfamoyl-4-(2H-tetrazol-5-yl)benzoate?
The InChIKey is IKHWRVYGFJFJJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N5O4S/c1-18-9(15)5-2-3-6(8-11-13-14-12-8)7(4-5)19(10,16)17/h2-4H,1H3,(H2,10,16,17)(H,11,12,13,14).
What are the key properties of methyl 3-sulfamoyl-4-(2H-tetrazol-5-yl)benzoate?
methyl 3-sulfamoyl-4-(2H-tetrazol-5-yl)benzoate has a molecular weight of 283.27 g/mol, XLogP of -0.70, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-sulfamoyl-4-(2H-tetrazol-5-yl)benzoate is sourced from PubChem (CID 118257114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).