2-[4-[[methyl(methylsulfonyl)amino]methyl]imidazol-1-yl]benzoic acid

C13H15N3O4S — CID 110098588

IUPAC2-[4-[[methyl(methylsulfonyl)amino]methyl]imidazol-1-yl]benzoic acid
SMILESCN(Cc1cn(-c2ccccc2C(=O)O)cn1)S(C)(=O)=O
InChIInChI=1S/C13H15N3O4S/c1-15(21(2,19)20)7-10-8-16(9-14-10)12-6-4-3-5-11(12)13(17)18/h3-6,8-9H,7H2,1-2H3,(H,17,18)
InChIKeyBOARISIBOHGMJF-UHFFFAOYSA-N
MW309.35 g/mol
LogP0.96
Rot. Bonds5

About 2-[4-[[methyl(methylsulfonyl)amino]methyl]imidazol-1-yl]benzoic acid

2-[4-[[methyl(methylsulfonyl)amino]methyl]imidazol-1-yl]benzoic acid (PubChem CID 110098588) has the molecular formula C13H15N3O4S and a molecular weight of 309.35 g/mol. Its IUPAC name is 2-[4-[[methyl(methylsulfonyl)amino]methyl]imidazol-1-yl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[methyl(methylsulfonyl)amino]methyl]imidazol-1-yl]benzoic acid
PubChem CID110098588
Molecular FormulaC13H15N3O4S
Molecular Weight309.35 g/mol
Exact Mass309.08
IUPAC Name2-[4-[[methyl(methylsulfonyl)amino]methyl]imidazol-1-yl]benzoic acid
SMILESCN(Cc1cn(-c2ccccc2C(=O)O)cn1)S(C)(=O)=O
InChIInChI=1S/C13H15N3O4S/c1-15(21(2,19)20)7-10-8-16(9-14-10)12-6-4-3-5-11(12)13(17)18/h3-6,8-9H,7H2,1-2H3,(H,17,18)
InChIKeyBOARISIBOHGMJF-UHFFFAOYSA-N
XLogP0.96
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[methyl(methylsulfonyl)amino]methyl]imidazol-1-yl]benzoic acid?
The IUPAC name of 2-[4-[[methyl(methylsulfonyl)amino]methyl]imidazol-1-yl]benzoic acid (CID 110098588) is 2-[4-[[methyl(methylsulfonyl)amino]methyl]imidazol-1-yl]benzoic acid.
What is the SMILES notation for 2-[4-[[methyl(methylsulfonyl)amino]methyl]imidazol-1-yl]benzoic acid?
The canonical SMILES for 2-[4-[[methyl(methylsulfonyl)amino]methyl]imidazol-1-yl]benzoic acid is CN(Cc1cn(-c2ccccc2C(=O)O)cn1)S(C)(=O)=O.
What is the InChIKey of 2-[4-[[methyl(methylsulfonyl)amino]methyl]imidazol-1-yl]benzoic acid?
The InChIKey is BOARISIBOHGMJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4S/c1-15(21(2,19)20)7-10-8-16(9-14-10)12-6-4-3-5-11(12)13(17)18/h3-6,8-9H,7H2,1-2H3,(H,17,18).
What are the key properties of 2-[4-[[methyl(methylsulfonyl)amino]methyl]imidazol-1-yl]benzoic acid?
2-[4-[[methyl(methylsulfonyl)amino]methyl]imidazol-1-yl]benzoic acid has a molecular weight of 309.35 g/mol, XLogP of 0.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[methyl(methylsulfonyl)amino]methyl]imidazol-1-yl]benzoic acid is sourced from PubChem (CID 110098588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).