3-fluoro-6-methyl-2-[(2-propan-2-yl-1H-imidazol-5-yl)sulfonylamino]benzoic acid

C14H16FN3O4S — CID 71847220

IUPAC3-fluoro-6-methyl-2-[(2-propan-2-yl-1H-imidazol-5-yl)sulfonylamino]benzoic acid
SMILESCc1ccc(F)c(NS(=O)(=O)c2cnc(C(C)C)[nH]2)c1C(=O)O
InChIInChI=1S/C14H16FN3O4S/c1-7(2)13-16-6-10(17-13)23(21,22)18-12-9(15)5-4-8(3)11(12)14(19)20/h4-7,18H,1-3H3,(H,16,17)(H,19,20)
InChIKeyQHUJQSDWEZPOEI-UHFFFAOYSA-N
MW341.36 g/mol
LogP2.48
Rot. Bonds5

About 3-fluoro-6-methyl-2-[(2-propan-2-yl-1H-imidazol-5-yl)sulfonylamino]benzoic acid

3-fluoro-6-methyl-2-[(2-propan-2-yl-1H-imidazol-5-yl)sulfonylamino]benzoic acid (PubChem CID 71847220) has the molecular formula C14H16FN3O4S and a molecular weight of 341.36 g/mol. Its IUPAC name is 3-fluoro-6-methyl-2-[(2-propan-2-yl-1H-imidazol-5-yl)sulfonylamino]benzoic acid.

Molecular Properties

Compound Name3-fluoro-6-methyl-2-[(2-propan-2-yl-1H-imidazol-5-yl)sulfonylamino]benzoic acid
PubChem CID71847220
Molecular FormulaC14H16FN3O4S
Molecular Weight341.36 g/mol
Exact Mass341.08
IUPAC Name3-fluoro-6-methyl-2-[(2-propan-2-yl-1H-imidazol-5-yl)sulfonylamino]benzoic acid
SMILESCc1ccc(F)c(NS(=O)(=O)c2cnc(C(C)C)[nH]2)c1C(=O)O
InChIInChI=1S/C14H16FN3O4S/c1-7(2)13-16-6-10(17-13)23(21,22)18-12-9(15)5-4-8(3)11(12)14(19)20/h4-7,18H,1-3H3,(H,16,17)(H,19,20)
InChIKeyQHUJQSDWEZPOEI-UHFFFAOYSA-N
XLogP2.48
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-6-methyl-2-[(2-propan-2-yl-1H-imidazol-5-yl)sulfonylamino]benzoic acid?
The IUPAC name of 3-fluoro-6-methyl-2-[(2-propan-2-yl-1H-imidazol-5-yl)sulfonylamino]benzoic acid (CID 71847220) is 3-fluoro-6-methyl-2-[(2-propan-2-yl-1H-imidazol-5-yl)sulfonylamino]benzoic acid.
What is the SMILES notation for 3-fluoro-6-methyl-2-[(2-propan-2-yl-1H-imidazol-5-yl)sulfonylamino]benzoic acid?
The canonical SMILES for 3-fluoro-6-methyl-2-[(2-propan-2-yl-1H-imidazol-5-yl)sulfonylamino]benzoic acid is Cc1ccc(F)c(NS(=O)(=O)c2cnc(C(C)C)[nH]2)c1C(=O)O.
What is the InChIKey of 3-fluoro-6-methyl-2-[(2-propan-2-yl-1H-imidazol-5-yl)sulfonylamino]benzoic acid?
The InChIKey is QHUJQSDWEZPOEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3O4S/c1-7(2)13-16-6-10(17-13)23(21,22)18-12-9(15)5-4-8(3)11(12)14(19)20/h4-7,18H,1-3H3,(H,16,17)(H,19,20).
What are the key properties of 3-fluoro-6-methyl-2-[(2-propan-2-yl-1H-imidazol-5-yl)sulfonylamino]benzoic acid?
3-fluoro-6-methyl-2-[(2-propan-2-yl-1H-imidazol-5-yl)sulfonylamino]benzoic acid has a molecular weight of 341.36 g/mol, XLogP of 2.48, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-6-methyl-2-[(2-propan-2-yl-1H-imidazol-5-yl)sulfonylamino]benzoic acid is sourced from PubChem (CID 71847220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).