3-methyl-5-[[3-methyl-1-(2-methylpropyl)pyrazol-4-yl]sulfonylamino]benzoic acid

C16H21N3O4S — CID 166343459

IUPAC3-methyl-5-[[3-methyl-1-(2-methylpropyl)pyrazol-4-yl]sulfonylamino]benzoic acid
SMILESCc1cc(NS(=O)(=O)c2cn(CC(C)C)nc2C)cc(C(=O)O)c1
InChIInChI=1S/C16H21N3O4S/c1-10(2)8-19-9-15(12(4)17-19)24(22,23)18-14-6-11(3)5-13(7-14)16(20)21/h5-7,9-10,18H,8H2,1-4H3,(H,20,21)
InChIKeyFZNVKJUKIAYZFZ-UHFFFAOYSA-N
MW351.43 g/mol
LogP2.65
Rot. Bonds6

About 3-methyl-5-[[3-methyl-1-(2-methylpropyl)pyrazol-4-yl]sulfonylamino]benzoic acid

3-methyl-5-[[3-methyl-1-(2-methylpropyl)pyrazol-4-yl]sulfonylamino]benzoic acid (PubChem CID 166343459) has the molecular formula C16H21N3O4S and a molecular weight of 351.43 g/mol. Its IUPAC name is 3-methyl-5-[[3-methyl-1-(2-methylpropyl)pyrazol-4-yl]sulfonylamino]benzoic acid.

Molecular Properties

Compound Name3-methyl-5-[[3-methyl-1-(2-methylpropyl)pyrazol-4-yl]sulfonylamino]benzoic acid
PubChem CID166343459
Molecular FormulaC16H21N3O4S
Molecular Weight351.43 g/mol
Exact Mass351.13
IUPAC Name3-methyl-5-[[3-methyl-1-(2-methylpropyl)pyrazol-4-yl]sulfonylamino]benzoic acid
SMILESCc1cc(NS(=O)(=O)c2cn(CC(C)C)nc2C)cc(C(=O)O)c1
InChIInChI=1S/C16H21N3O4S/c1-10(2)8-19-9-15(12(4)17-19)24(22,23)18-14-6-11(3)5-13(7-14)16(20)21/h5-7,9-10,18H,8H2,1-4H3,(H,20,21)
InChIKeyFZNVKJUKIAYZFZ-UHFFFAOYSA-N
XLogP2.65
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2,4-difluoro-5-[[3-methyl-1-(2-methylpropyl)pyrazol-4-yl]sulfonylamino]benzoic acid
CID 166350219
3-methyl-5-[(3-methyl-1-propan-2-ylpyrazol-4-yl)sulfonylamino]benzamide
CID 167775799
1-benzyl-N-(3,5-dimethylphenyl)-3-methylpyrazole-4-sulfonamide
CID 42283073
3-methyl-5-(propylsulfonylamino)benzoic acid
CID 135240284
1-ethyl-3-methyl-N-(3-methylphenyl)pyrazole-4-sulfonamide
CID 22773641
1-ethyl-3-methyl-N-(2,4,6-trimethylphenyl)pyrazole-4-sulfonamide
CID 22773737
ethyl 3-[(1-ethyl-3-methylpyrazol-4-yl)sulfonylamino]benzoate
CID 19683978
1-ethyl-3-methyl-N-[4-(pyrrolidine-1-carbonyl)phenyl]pyrazole-4-sulfonamide
CID 22773189
N-(3,4-difluorophenyl)-1-ethyl-3-methylpyrazole-4-sulfonamide
CID 22773467
N-[3-[(1-benzyl-3-methylpyrazol-4-yl)sulfonylamino]phenyl]acetamide
CID 42283121
3-methyl-5-[2-(4-methylsulfonylphenyl)propylamino]benzoic acid
CID 166258589
3-[(4,4-difluoropiperidin-1-yl)sulfonylamino]-5-methylbenzoic acid
CID 166266002

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[[3-methyl-1-(2-methylpropyl)pyrazol-4-yl]sulfonylamino]benzoic acid?
The IUPAC name of 3-methyl-5-[[3-methyl-1-(2-methylpropyl)pyrazol-4-yl]sulfonylamino]benzoic acid (CID 166343459) is 3-methyl-5-[[3-methyl-1-(2-methylpropyl)pyrazol-4-yl]sulfonylamino]benzoic acid.
What is the SMILES notation for 3-methyl-5-[[3-methyl-1-(2-methylpropyl)pyrazol-4-yl]sulfonylamino]benzoic acid?
The canonical SMILES for 3-methyl-5-[[3-methyl-1-(2-methylpropyl)pyrazol-4-yl]sulfonylamino]benzoic acid is Cc1cc(NS(=O)(=O)c2cn(CC(C)C)nc2C)cc(C(=O)O)c1.
What is the InChIKey of 3-methyl-5-[[3-methyl-1-(2-methylpropyl)pyrazol-4-yl]sulfonylamino]benzoic acid?
The InChIKey is FZNVKJUKIAYZFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4S/c1-10(2)8-19-9-15(12(4)17-19)24(22,23)18-14-6-11(3)5-13(7-14)16(20)21/h5-7,9-10,18H,8H2,1-4H3,(H,20,21).
What are the key properties of 3-methyl-5-[[3-methyl-1-(2-methylpropyl)pyrazol-4-yl]sulfonylamino]benzoic acid?
3-methyl-5-[[3-methyl-1-(2-methylpropyl)pyrazol-4-yl]sulfonylamino]benzoic acid has a molecular weight of 351.43 g/mol, XLogP of 2.65, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[[3-methyl-1-(2-methylpropyl)pyrazol-4-yl]sulfonylamino]benzoic acid is sourced from PubChem (CID 166343459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).