3-amino-5-fluoro-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide

C12H15FN4O2S — CID 63322968

IUPAC3-amino-5-fluoro-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide
SMILESCN(Cc1cnn(C)c1)S(=O)(=O)c1cc(N)cc(F)c1
InChIInChI=1S/C12H15FN4O2S/c1-16-7-9(6-15-16)8-17(2)20(18,19)12-4-10(13)3-11(14)5-12/h3-7H,8,14H2,1-2H3
InChIKeyUEULNWDJYLLTNM-UHFFFAOYSA-N
MW298.34 g/mol
LogP0.96
Rot. Bonds4

About 3-amino-5-fluoro-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide

3-amino-5-fluoro-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide (PubChem CID 63322968) has the molecular formula C12H15FN4O2S and a molecular weight of 298.34 g/mol. Its IUPAC name is 3-amino-5-fluoro-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-amino-5-fluoro-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide
PubChem CID63322968
Molecular FormulaC12H15FN4O2S
Molecular Weight298.34 g/mol
Exact Mass298.09
IUPAC Name3-amino-5-fluoro-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide
SMILESCN(Cc1cnn(C)c1)S(=O)(=O)c1cc(N)cc(F)c1
InChIInChI=1S/C12H15FN4O2S/c1-16-7-9(6-15-16)8-17(2)20(18,19)12-4-10(13)3-11(14)5-12/h3-7H,8,14H2,1-2H3
InChIKeyUEULNWDJYLLTNM-UHFFFAOYSA-N
XLogP0.96
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-bromo-3-fluoro-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide
CID 103697227
N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-4-methylsulfonylbenzenesulfonamide
CID 134002545
2-amino-4-methoxy-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide
CID 61125404
N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 39794988
4-cyclohexyl-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide
CID 39794981
N-[(1-ethylpyrazol-4-yl)methyl]-N,1-dimethylpyrazole-4-sulfonamide
CID 29090600
3-amino-5-fluoro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 64512148
3-amino-5-fluoro-N-(furan-2-ylmethyl)-N-methylbenzenesulfonamide
CID 63322045
2-amino-N,4-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]-1,3-thiazole-5-sulfonamide
CID 63944818
3-amino-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]pyridine-2-sulfonamide
CID 103305507
N,4-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]-3-nitrobenzenesulfonamide
CID 39794990
N,3-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]-4-propan-2-yloxybenzenesulfonamide
CID 39623415

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-fluoro-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide?
The IUPAC name of 3-amino-5-fluoro-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide (CID 63322968) is 3-amino-5-fluoro-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 3-amino-5-fluoro-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide?
The canonical SMILES for 3-amino-5-fluoro-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide is CN(Cc1cnn(C)c1)S(=O)(=O)c1cc(N)cc(F)c1.
What is the InChIKey of 3-amino-5-fluoro-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide?
The InChIKey is UEULNWDJYLLTNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN4O2S/c1-16-7-9(6-15-16)8-17(2)20(18,19)12-4-10(13)3-11(14)5-12/h3-7H,8,14H2,1-2H3.
What are the key properties of 3-amino-5-fluoro-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide?
3-amino-5-fluoro-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide has a molecular weight of 298.34 g/mol, XLogP of 0.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-fluoro-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 63322968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).