2-[2-[(1,2-dimethylimidazol-4-yl)sulfonylamino]phenyl]acetic acid

C13H15N3O4S — CID 62536873

IUPAC2-[2-[(1,2-dimethylimidazol-4-yl)sulfonylamino]phenyl]acetic acid
SMILESCc1nc(S(=O)(=O)Nc2ccccc2CC(=O)O)cn1C
InChIInChI=1S/C13H15N3O4S/c1-9-14-12(8-16(9)2)21(19,20)15-11-6-4-3-5-10(11)7-13(17)18/h3-6,8,15H,7H2,1-2H3,(H,17,18)
InChIKeyLIRIJPZWZCZHSA-UHFFFAOYSA-N
MW309.35 g/mol
LogP1.16
Rot. Bonds5

About 2-[2-[(1,2-dimethylimidazol-4-yl)sulfonylamino]phenyl]acetic acid

2-[2-[(1,2-dimethylimidazol-4-yl)sulfonylamino]phenyl]acetic acid (PubChem CID 62536873) has the molecular formula C13H15N3O4S and a molecular weight of 309.35 g/mol. Its IUPAC name is 2-[2-[(1,2-dimethylimidazol-4-yl)sulfonylamino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[(1,2-dimethylimidazol-4-yl)sulfonylamino]phenyl]acetic acid
PubChem CID62536873
Molecular FormulaC13H15N3O4S
Molecular Weight309.35 g/mol
Exact Mass309.08
IUPAC Name2-[2-[(1,2-dimethylimidazol-4-yl)sulfonylamino]phenyl]acetic acid
SMILESCc1nc(S(=O)(=O)Nc2ccccc2CC(=O)O)cn1C
InChIInChI=1S/C13H15N3O4S/c1-9-14-12(8-16(9)2)21(19,20)15-11-6-4-3-5-10(11)7-13(17)18/h3-6,8,15H,7H2,1-2H3,(H,17,18)
InChIKeyLIRIJPZWZCZHSA-UHFFFAOYSA-N
XLogP1.16
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1,2-dimethylimidazol-4-yl)sulfonylamino]phenyl]acetic acid?
The IUPAC name of 2-[2-[(1,2-dimethylimidazol-4-yl)sulfonylamino]phenyl]acetic acid (CID 62536873) is 2-[2-[(1,2-dimethylimidazol-4-yl)sulfonylamino]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[(1,2-dimethylimidazol-4-yl)sulfonylamino]phenyl]acetic acid?
The canonical SMILES for 2-[2-[(1,2-dimethylimidazol-4-yl)sulfonylamino]phenyl]acetic acid is Cc1nc(S(=O)(=O)Nc2ccccc2CC(=O)O)cn1C.
What is the InChIKey of 2-[2-[(1,2-dimethylimidazol-4-yl)sulfonylamino]phenyl]acetic acid?
The InChIKey is LIRIJPZWZCZHSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4S/c1-9-14-12(8-16(9)2)21(19,20)15-11-6-4-3-5-10(11)7-13(17)18/h3-6,8,15H,7H2,1-2H3,(H,17,18).
What are the key properties of 2-[2-[(1,2-dimethylimidazol-4-yl)sulfonylamino]phenyl]acetic acid?
2-[2-[(1,2-dimethylimidazol-4-yl)sulfonylamino]phenyl]acetic acid has a molecular weight of 309.35 g/mol, XLogP of 1.16, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1,2-dimethylimidazol-4-yl)sulfonylamino]phenyl]acetic acid is sourced from PubChem (CID 62536873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).