3-[(2-amino-2-oxoethyl)sulfamoyl]-4,5-dimethylbenzoic acid

C11H14N2O5S — CID 16767706

IUPAC3-[(2-amino-2-oxoethyl)sulfamoyl]-4,5-dimethylbenzoic acid
SMILESCc1cc(C(=O)O)cc(S(=O)(=O)NCC(N)=O)c1C
InChIInChI=1S/C11H14N2O5S/c1-6-3-8(11(15)16)4-9(7(6)2)19(17,18)13-5-10(12)14/h3-4,13H,5H2,1-2H3,(H2,12,14)(H,15,16)
InChIKeyIMFHXNUXYQZVOL-UHFFFAOYSA-N
MW286.31 g/mol
LogP-0.23
Rot. Bonds5

About 3-[(2-amino-2-oxoethyl)sulfamoyl]-4,5-dimethylbenzoic acid

3-[(2-amino-2-oxoethyl)sulfamoyl]-4,5-dimethylbenzoic acid (PubChem CID 16767706) has the molecular formula C11H14N2O5S and a molecular weight of 286.31 g/mol. Its IUPAC name is 3-[(2-amino-2-oxoethyl)sulfamoyl]-4,5-dimethylbenzoic acid.

Molecular Properties

Compound Name3-[(2-amino-2-oxoethyl)sulfamoyl]-4,5-dimethylbenzoic acid
PubChem CID16767706
Molecular FormulaC11H14N2O5S
Molecular Weight286.31 g/mol
Exact Mass286.06
IUPAC Name3-[(2-amino-2-oxoethyl)sulfamoyl]-4,5-dimethylbenzoic acid
SMILESCc1cc(C(=O)O)cc(S(=O)(=O)NCC(N)=O)c1C
InChIInChI=1S/C11H14N2O5S/c1-6-3-8(11(15)16)4-9(7(6)2)19(17,18)13-5-10(12)14/h3-4,13H,5H2,1-2H3,(H2,12,14)(H,15,16)
InChIKeyIMFHXNUXYQZVOL-UHFFFAOYSA-N
XLogP-0.23
TPSA126.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 5-0.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-2-oxoethyl)sulfamoyl]-4,5-dimethylbenzoic acid?
The IUPAC name of 3-[(2-amino-2-oxoethyl)sulfamoyl]-4,5-dimethylbenzoic acid (CID 16767706) is 3-[(2-amino-2-oxoethyl)sulfamoyl]-4,5-dimethylbenzoic acid.
What is the SMILES notation for 3-[(2-amino-2-oxoethyl)sulfamoyl]-4,5-dimethylbenzoic acid?
The canonical SMILES for 3-[(2-amino-2-oxoethyl)sulfamoyl]-4,5-dimethylbenzoic acid is Cc1cc(C(=O)O)cc(S(=O)(=O)NCC(N)=O)c1C.
What is the InChIKey of 3-[(2-amino-2-oxoethyl)sulfamoyl]-4,5-dimethylbenzoic acid?
The InChIKey is IMFHXNUXYQZVOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O5S/c1-6-3-8(11(15)16)4-9(7(6)2)19(17,18)13-5-10(12)14/h3-4,13H,5H2,1-2H3,(H2,12,14)(H,15,16).
What are the key properties of 3-[(2-amino-2-oxoethyl)sulfamoyl]-4,5-dimethylbenzoic acid?
3-[(2-amino-2-oxoethyl)sulfamoyl]-4,5-dimethylbenzoic acid has a molecular weight of 286.31 g/mol, XLogP of -0.23, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-2-oxoethyl)sulfamoyl]-4,5-dimethylbenzoic acid is sourced from PubChem (CID 16767706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).