4-methylpentan-2-yl 2-fluoro-3-methyl-5-sulfamoylbenzoate

C14H20FNO4S — CID 81479999

IUPAC4-methylpentan-2-yl 2-fluoro-3-methyl-5-sulfamoylbenzoate
SMILESCc1cc(S(N)(=O)=O)cc(C(=O)OC(C)CC(C)C)c1F
InChIInChI=1S/C14H20FNO4S/c1-8(2)5-10(4)20-14(17)12-7-11(21(16,18)19)6-9(3)13(12)15/h6-8,10H,5H2,1-4H3,(H2,16,18,19)
InChIKeyJYIXLQOSXMOYTN-UHFFFAOYSA-N
MW317.38 g/mol
LogP2.37
Rot. Bonds5

About 4-methylpentan-2-yl 2-fluoro-3-methyl-5-sulfamoylbenzoate

4-methylpentan-2-yl 2-fluoro-3-methyl-5-sulfamoylbenzoate (PubChem CID 81479999) has the molecular formula C14H20FNO4S and a molecular weight of 317.38 g/mol. Its IUPAC name is 4-methylpentan-2-yl 2-fluoro-3-methyl-5-sulfamoylbenzoate.

Molecular Properties

Compound Name4-methylpentan-2-yl 2-fluoro-3-methyl-5-sulfamoylbenzoate
PubChem CID81479999
Molecular FormulaC14H20FNO4S
Molecular Weight317.38 g/mol
Exact Mass317.11
IUPAC Name4-methylpentan-2-yl 2-fluoro-3-methyl-5-sulfamoylbenzoate
SMILESCc1cc(S(N)(=O)=O)cc(C(=O)OC(C)CC(C)C)c1F
InChIInChI=1S/C14H20FNO4S/c1-8(2)5-10(4)20-14(17)12-7-11(21(16,18)19)6-9(3)13(12)15/h6-8,10H,5H2,1-4H3,(H2,16,18,19)
InChIKeyJYIXLQOSXMOYTN-UHFFFAOYSA-N
XLogP2.37
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-fluoro-3-methyl-N-propan-2-yl-5-sulfamoylbenzamide
CID 81478779
4-methylpentan-2-yl 4-methyl-5-sulfamoylthiophene-3-carboxylate
CID 79819384
2-fluoro-3-methyl-N-pentan-2-yl-5-sulfamoylbenzamide
CID 81478345
4-methylpentan-2-yl 2-bromo-5-fluoro-3-sulfamoylbenzoate
CID 65380038
N-(3,3-dimethylbutan-2-yl)-2-fluoro-3-methyl-5-sulfamoylbenzamide
CID 104830380
ethyl 2,3-dimethyl-5-sulfamoylbenzoate
CID 63840159
4-methylpentan-2-yl 2-bromo-5-chlorosulfonylbenzoate
CID 65398683
2-fluoro-N-(2-methoxyethyl)-N,3-dimethyl-5-sulfamoylbenzamide
CID 81478870
4-methylpentan-2-yl 5-sulfamoylthiophene-3-carboxylate
CID 65382673
N-cyclopropyl-2-fluoro-3-methyl-5-sulfamoylbenzamide
CID 81479218
1-ethoxypropan-2-yl 3-bromo-2-methyl-5-sulfamoylbenzoate
CID 103491243
2-fluoro-N,3-dimethyl-5-sulfamoyl-N-(2,2,2-trifluoroethyl)benzamide
CID 81480170

Frequently Asked Questions

What is the IUPAC name of 4-methylpentan-2-yl 2-fluoro-3-methyl-5-sulfamoylbenzoate?
The IUPAC name of 4-methylpentan-2-yl 2-fluoro-3-methyl-5-sulfamoylbenzoate (CID 81479999) is 4-methylpentan-2-yl 2-fluoro-3-methyl-5-sulfamoylbenzoate.
What is the SMILES notation for 4-methylpentan-2-yl 2-fluoro-3-methyl-5-sulfamoylbenzoate?
The canonical SMILES for 4-methylpentan-2-yl 2-fluoro-3-methyl-5-sulfamoylbenzoate is Cc1cc(S(N)(=O)=O)cc(C(=O)OC(C)CC(C)C)c1F.
What is the InChIKey of 4-methylpentan-2-yl 2-fluoro-3-methyl-5-sulfamoylbenzoate?
The InChIKey is JYIXLQOSXMOYTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO4S/c1-8(2)5-10(4)20-14(17)12-7-11(21(16,18)19)6-9(3)13(12)15/h6-8,10H,5H2,1-4H3,(H2,16,18,19).
What are the key properties of 4-methylpentan-2-yl 2-fluoro-3-methyl-5-sulfamoylbenzoate?
4-methylpentan-2-yl 2-fluoro-3-methyl-5-sulfamoylbenzoate has a molecular weight of 317.38 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentan-2-yl 2-fluoro-3-methyl-5-sulfamoylbenzoate is sourced from PubChem (CID 81479999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).