2-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonylamino]acetic acid

C11H13N3O5S — CID 3158007

IUPAC2-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonylamino]acetic acid
SMILESCn1c(=O)n(C)c2cc(S(=O)(=O)NCC(=O)O)ccc21
InChIInChI=1S/C11H13N3O5S/c1-13-8-4-3-7(5-9(8)14(2)11(13)17)20(18,19)12-6-10(15)16/h3-5,12H,6H2,1-2H3,(H,15,16)
InChIKeyOKCVAYLTHWKOKJ-UHFFFAOYSA-N
MW299.31 g/mol
LogP-0.76
Rot. Bonds4

About 2-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonylamino]acetic acid

2-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonylamino]acetic acid (PubChem CID 3158007) has the molecular formula C11H13N3O5S and a molecular weight of 299.31 g/mol. Its IUPAC name is 2-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonylamino]acetic acid.

Molecular Properties

Compound Name2-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonylamino]acetic acid
PubChem CID3158007
Molecular FormulaC11H13N3O5S
Molecular Weight299.31 g/mol
Exact Mass299.06
IUPAC Name2-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonylamino]acetic acid
SMILESCn1c(=O)n(C)c2cc(S(=O)(=O)NCC(=O)O)ccc21
InChIInChI=1S/C11H13N3O5S/c1-13-8-4-3-7(5-9(8)14(2)11(13)17)20(18,19)12-6-10(15)16/h3-5,12H,6H2,1-2H3,(H,15,16)
InChIKeyOKCVAYLTHWKOKJ-UHFFFAOYSA-N
XLogP-0.76
TPSA110.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.31
LogP ≤ 5-0.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonylamino]acetic acid?
The IUPAC name of 2-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonylamino]acetic acid (CID 3158007) is 2-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonylamino]acetic acid.
What is the SMILES notation for 2-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonylamino]acetic acid?
The canonical SMILES for 2-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonylamino]acetic acid is Cn1c(=O)n(C)c2cc(S(=O)(=O)NCC(=O)O)ccc21.
What is the InChIKey of 2-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonylamino]acetic acid?
The InChIKey is OKCVAYLTHWKOKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O5S/c1-13-8-4-3-7(5-9(8)14(2)11(13)17)20(18,19)12-6-10(15)16/h3-5,12H,6H2,1-2H3,(H,15,16).
What are the key properties of 2-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonylamino]acetic acid?
2-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonylamino]acetic acid has a molecular weight of 299.31 g/mol, XLogP of -0.76, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonylamino]acetic acid is sourced from PubChem (CID 3158007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).