4-[[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]sulfonylamino]-2-fluorobenzoic acid

C16H20FN3O4S — CID 136529828

IUPAC4-[[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]sulfonylamino]-2-fluorobenzoic acid
SMILESCc1nn(CC(C)C)c(C)c1S(=O)(=O)Nc1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C16H20FN3O4S/c1-9(2)8-20-11(4)15(10(3)18-20)25(23,24)19-12-5-6-13(16(21)22)14(17)7-12/h5-7,9,19H,8H2,1-4H3,(H,21,22)
InChIKeyBVBTYPBYBZIEJA-UHFFFAOYSA-N
MW369.42 g/mol
LogP2.79
Rot. Bonds6

About 4-[[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]sulfonylamino]-2-fluorobenzoic acid

4-[[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]sulfonylamino]-2-fluorobenzoic acid (PubChem CID 136529828) has the molecular formula C16H20FN3O4S and a molecular weight of 369.42 g/mol. Its IUPAC name is 4-[[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]sulfonylamino]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]sulfonylamino]-2-fluorobenzoic acid
PubChem CID136529828
Molecular FormulaC16H20FN3O4S
Molecular Weight369.42 g/mol
Exact Mass369.12
IUPAC Name4-[[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]sulfonylamino]-2-fluorobenzoic acid
SMILESCc1nn(CC(C)C)c(C)c1S(=O)(=O)Nc1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C16H20FN3O4S/c1-9(2)8-20-11(4)15(10(3)18-20)25(23,24)19-12-5-6-13(16(21)22)14(17)7-12/h5-7,9,19H,8H2,1-4H3,(H,21,22)
InChIKeyBVBTYPBYBZIEJA-UHFFFAOYSA-N
XLogP2.79
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-2-fluorobenzoic acid
CID 103847489
N-(2-bromo-5-chlorophenyl)-3,5-dimethyl-1-(2-methylpropyl)pyrazole-4-sulfonamide
CID 100695748
1-(2-aminoethyl)-N-(3-fluorophenyl)-3,5-dimethylpyrazole-4-sulfonamide
CID 106060638
5-[[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]amino]-2-methylbenzoic acid
CID 119255166
N-[(2R)-2-(ethylamino)propyl]-3,5-dimethyl-1-(2-methylpropyl)pyrazole-4-sulfonamide;hydrochloride
CID 120713898
2-fluoro-4-(4-methylpentan-2-ylamino)benzoic acid
CID 115485152
1-ethyl-3,5-dimethyl-N-[2-(2-methylpropyl)pyrazol-3-yl]pyrazole-4-sulfonamide
CID 71993047
N-(3-fluoro-4-methoxyphenyl)-3,5-dimethyl-1-propan-2-ylpyrazole-4-sulfonamide
CID 56791197
2-fluoro-4-(sulfamoylamino)benzoic acid
CID 107793195
N-[2-(ethylamino)ethyl]-3,5-dimethyl-1-(2-methylpropyl)pyrazole-4-sulfonamide;hydrochloride
CID 120708800
N-(4,5-dimethyl-1H-pyrazol-3-yl)-3,5-dimethyl-1-(2-methylpropyl)pyrazole-4-sulfonamide
CID 84600429
2-fluoro-4-(trifluoromethylsulfonylamino)benzoic acid
CID 58727995

Frequently Asked Questions

What is the IUPAC name of 4-[[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]sulfonylamino]-2-fluorobenzoic acid?
The IUPAC name of 4-[[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]sulfonylamino]-2-fluorobenzoic acid (CID 136529828) is 4-[[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]sulfonylamino]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]sulfonylamino]-2-fluorobenzoic acid?
The canonical SMILES for 4-[[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]sulfonylamino]-2-fluorobenzoic acid is Cc1nn(CC(C)C)c(C)c1S(=O)(=O)Nc1ccc(C(=O)O)c(F)c1.
What is the InChIKey of 4-[[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]sulfonylamino]-2-fluorobenzoic acid?
The InChIKey is BVBTYPBYBZIEJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN3O4S/c1-9(2)8-20-11(4)15(10(3)18-20)25(23,24)19-12-5-6-13(16(21)22)14(17)7-12/h5-7,9,19H,8H2,1-4H3,(H,21,22).
What are the key properties of 4-[[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]sulfonylamino]-2-fluorobenzoic acid?
4-[[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]sulfonylamino]-2-fluorobenzoic acid has a molecular weight of 369.42 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]sulfonylamino]-2-fluorobenzoic acid is sourced from PubChem (CID 136529828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).