2-fluoro-3-methyl-5-[methyl(thiolan-3-yl)sulfamoyl]benzoic acid

C13H16FNO4S2 — CID 81426362

IUPAC2-fluoro-3-methyl-5-[methyl(thiolan-3-yl)sulfamoyl]benzoic acid
SMILESCc1cc(S(=O)(=O)N(C)C2CCSC2)cc(C(=O)O)c1F
InChIInChI=1S/C13H16FNO4S2/c1-8-5-10(6-11(12(8)14)13(16)17)21(18,19)15(2)9-3-4-20-7-9/h5-6,9H,3-4,7H2,1-2H3,(H,16,17)
InChIKeyVJJZMIYWRNOCHE-UHFFFAOYSA-N
MW333.41 g/mol
LogP1.96
Rot. Bonds4

About 2-fluoro-3-methyl-5-[methyl(thiolan-3-yl)sulfamoyl]benzoic acid

2-fluoro-3-methyl-5-[methyl(thiolan-3-yl)sulfamoyl]benzoic acid (PubChem CID 81426362) has the molecular formula C13H16FNO4S2 and a molecular weight of 333.41 g/mol. Its IUPAC name is 2-fluoro-3-methyl-5-[methyl(thiolan-3-yl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-3-methyl-5-[methyl(thiolan-3-yl)sulfamoyl]benzoic acid
PubChem CID81426362
Molecular FormulaC13H16FNO4S2
Molecular Weight333.41 g/mol
Exact Mass333.05
IUPAC Name2-fluoro-3-methyl-5-[methyl(thiolan-3-yl)sulfamoyl]benzoic acid
SMILESCc1cc(S(=O)(=O)N(C)C2CCSC2)cc(C(=O)O)c1F
InChIInChI=1S/C13H16FNO4S2/c1-8-5-10(6-11(12(8)14)13(16)17)21(18,19)15(2)9-3-4-20-7-9/h5-6,9H,3-4,7H2,1-2H3,(H,16,17)
InChIKeyVJJZMIYWRNOCHE-UHFFFAOYSA-N
XLogP1.96
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[cyclopropyl(methyl)sulfamoyl]-2-fluoro-3-methylbenzoic acid
CID 81434882
2-methoxy-5-[methyl(thiolan-3-yl)sulfamoyl]benzoic acid
CID 43296547
2-fluoro-3-methyl-5-(thiolan-3-ylmethylsulfamoyl)benzoic acid
CID 107295136
2-fluoro-3-methyl-5-[methyl(2,2,2-trifluoroethyl)sulfamoyl]benzoic acid
CID 81426385
2-fluoro-5-[2-hydroxypropyl(methyl)sulfamoyl]-3-methylbenzoic acid
CID 81435613
2-fluoro-5-[2-hydroxyethyl(methyl)sulfamoyl]-3-methylbenzoic acid
CID 81435612
4-chloro-3-(chloromethyl)-5-fluoro-N-methyl-N-(thiolan-3-yl)benzenesulfonamide
CID 81457451
3-[4-[methyl(thiolan-3-yl)sulfamoyl]phenyl]propanoic acid
CID 43296561
5-[2-(dimethylamino)ethylsulfonyl]-2-fluoro-3-methylbenzoic acid
CID 81434807
2-[4-[methyl(thiolan-3-yl)sulfamoyl]phenoxy]acetic acid
CID 43296540
2-fluoro-3-methyl-5-pyrrolidin-1-ylsulfonylbenzoic acid
CID 81434428
2-fluoro-5-[methyl(piperidin-4-yl)sulfamoyl]benzoic acid
CID 61403448

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-methyl-5-[methyl(thiolan-3-yl)sulfamoyl]benzoic acid?
The IUPAC name of 2-fluoro-3-methyl-5-[methyl(thiolan-3-yl)sulfamoyl]benzoic acid (CID 81426362) is 2-fluoro-3-methyl-5-[methyl(thiolan-3-yl)sulfamoyl]benzoic acid.
What is the SMILES notation for 2-fluoro-3-methyl-5-[methyl(thiolan-3-yl)sulfamoyl]benzoic acid?
The canonical SMILES for 2-fluoro-3-methyl-5-[methyl(thiolan-3-yl)sulfamoyl]benzoic acid is Cc1cc(S(=O)(=O)N(C)C2CCSC2)cc(C(=O)O)c1F.
What is the InChIKey of 2-fluoro-3-methyl-5-[methyl(thiolan-3-yl)sulfamoyl]benzoic acid?
The InChIKey is VJJZMIYWRNOCHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO4S2/c1-8-5-10(6-11(12(8)14)13(16)17)21(18,19)15(2)9-3-4-20-7-9/h5-6,9H,3-4,7H2,1-2H3,(H,16,17).
What are the key properties of 2-fluoro-3-methyl-5-[methyl(thiolan-3-yl)sulfamoyl]benzoic acid?
2-fluoro-3-methyl-5-[methyl(thiolan-3-yl)sulfamoyl]benzoic acid has a molecular weight of 333.41 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-methyl-5-[methyl(thiolan-3-yl)sulfamoyl]benzoic acid is sourced from PubChem (CID 81426362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).