5-amino-2-fluoro-3-methyl-N-[(1-methylpyrazol-3-yl)methyl]benzenesulfonamide

C12H15FN4O2S — CID 82882446

IUPAC5-amino-2-fluoro-3-methyl-N-[(1-methylpyrazol-3-yl)methyl]benzenesulfonamide
SMILESCc1cc(N)cc(S(=O)(=O)NCc2ccn(C)n2)c1F
InChIInChI=1S/C12H15FN4O2S/c1-8-5-9(14)6-11(12(8)13)20(18,19)15-7-10-3-4-17(2)16-10/h3-6,15H,7,14H2,1-2H3
InChIKeyPWQQYLWXVYKOCR-UHFFFAOYSA-N
MW298.34 g/mol
LogP0.93
Rot. Bonds4

About 5-amino-2-fluoro-3-methyl-N-[(1-methylpyrazol-3-yl)methyl]benzenesulfonamide

5-amino-2-fluoro-3-methyl-N-[(1-methylpyrazol-3-yl)methyl]benzenesulfonamide (PubChem CID 82882446) has the molecular formula C12H15FN4O2S and a molecular weight of 298.34 g/mol. Its IUPAC name is 5-amino-2-fluoro-3-methyl-N-[(1-methylpyrazol-3-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name5-amino-2-fluoro-3-methyl-N-[(1-methylpyrazol-3-yl)methyl]benzenesulfonamide
PubChem CID82882446
Molecular FormulaC12H15FN4O2S
Molecular Weight298.34 g/mol
Exact Mass298.09
IUPAC Name5-amino-2-fluoro-3-methyl-N-[(1-methylpyrazol-3-yl)methyl]benzenesulfonamide
SMILESCc1cc(N)cc(S(=O)(=O)NCc2ccn(C)n2)c1F
InChIInChI=1S/C12H15FN4O2S/c1-8-5-9(14)6-11(12(8)13)20(18,19)15-7-10-3-4-17(2)16-10/h3-6,15H,7,14H2,1-2H3
InChIKeyPWQQYLWXVYKOCR-UHFFFAOYSA-N
XLogP0.93
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-amino-2-fluoro-N-[(1-methylpyrazol-3-yl)methyl]benzenesulfonamide
CID 82882897
5-amino-2-fluoro-3-methyl-N-[(6-methyl-2-pyridinyl)methyl]benzenesulfonamide
CID 80628498
2,4-dimethyl-N-[(1-methylpyrazol-3-yl)methyl]benzenesulfonamide
CID 22207740
4-amino-2,6-dibromo-N-[(1-methylpyrazol-3-yl)methyl]benzenesulfonamide
CID 82882267
2,5-difluoro-N-[(1-methylpyrazol-3-yl)methyl]benzenesulfonamide
CID 22207747
5-amino-2-fluoro-3-methyl-N-(1,3-thiazol-4-ylmethyl)benzenesulfonamide
CID 80645779
2,4,6-trimethyl-N-[(1-methylpyrazol-3-yl)methyl]benzenesulfonamide
CID 22207763
3-amino-N-[(1-methylpyrazol-3-yl)methyl]benzenesulfonamide
CID 82881991
2-amino-N-[(1-methylpyrazol-3-yl)methyl]pyridine-3-sulfonamide
CID 82882628
5-amino-2-fluoro-3-methyl-N-propylbenzenesulfonamide
CID 80645551
5-amino-N-[(5-ethylthiophen-2-yl)methyl]-2-fluoro-3-methylbenzenesulfonamide
CID 106006763
N-[(1-methylpyrazol-3-yl)methyl]ethanesulfonamide
CID 22207761

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-fluoro-3-methyl-N-[(1-methylpyrazol-3-yl)methyl]benzenesulfonamide?
The IUPAC name of 5-amino-2-fluoro-3-methyl-N-[(1-methylpyrazol-3-yl)methyl]benzenesulfonamide (CID 82882446) is 5-amino-2-fluoro-3-methyl-N-[(1-methylpyrazol-3-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 5-amino-2-fluoro-3-methyl-N-[(1-methylpyrazol-3-yl)methyl]benzenesulfonamide?
The canonical SMILES for 5-amino-2-fluoro-3-methyl-N-[(1-methylpyrazol-3-yl)methyl]benzenesulfonamide is Cc1cc(N)cc(S(=O)(=O)NCc2ccn(C)n2)c1F.
What is the InChIKey of 5-amino-2-fluoro-3-methyl-N-[(1-methylpyrazol-3-yl)methyl]benzenesulfonamide?
The InChIKey is PWQQYLWXVYKOCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN4O2S/c1-8-5-9(14)6-11(12(8)13)20(18,19)15-7-10-3-4-17(2)16-10/h3-6,15H,7,14H2,1-2H3.
What are the key properties of 5-amino-2-fluoro-3-methyl-N-[(1-methylpyrazol-3-yl)methyl]benzenesulfonamide?
5-amino-2-fluoro-3-methyl-N-[(1-methylpyrazol-3-yl)methyl]benzenesulfonamide has a molecular weight of 298.34 g/mol, XLogP of 0.93, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-fluoro-3-methyl-N-[(1-methylpyrazol-3-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 82882446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).