3-amino-4-fluoro-N-(2-propan-2-ylpyrazol-3-yl)benzenesulfonamide

C12H15FN4O2S — CID 28517143

IUPAC3-amino-4-fluoro-N-(2-propan-2-ylpyrazol-3-yl)benzenesulfonamide
SMILESCC(C)n1nccc1NS(=O)(=O)c1ccc(F)c(N)c1
InChIInChI=1S/C12H15FN4O2S/c1-8(2)17-12(5-6-15-17)16-20(18,19)9-3-4-10(13)11(14)7-9/h3-8,16H,14H2,1-2H3
InChIKeyJFTCRCNXRHCTPF-UHFFFAOYSA-N
MW298.34 g/mol
LogP1.99
Rot. Bonds4

About 3-amino-4-fluoro-N-(2-propan-2-ylpyrazol-3-yl)benzenesulfonamide

3-amino-4-fluoro-N-(2-propan-2-ylpyrazol-3-yl)benzenesulfonamide (PubChem CID 28517143) has the molecular formula C12H15FN4O2S and a molecular weight of 298.34 g/mol. Its IUPAC name is 3-amino-4-fluoro-N-(2-propan-2-ylpyrazol-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-fluoro-N-(2-propan-2-ylpyrazol-3-yl)benzenesulfonamide
PubChem CID28517143
Molecular FormulaC12H15FN4O2S
Molecular Weight298.34 g/mol
Exact Mass298.09
IUPAC Name3-amino-4-fluoro-N-(2-propan-2-ylpyrazol-3-yl)benzenesulfonamide
SMILESCC(C)n1nccc1NS(=O)(=O)c1ccc(F)c(N)c1
InChIInChI=1S/C12H15FN4O2S/c1-8(2)17-12(5-6-15-17)16-20(18,19)9-3-4-10(13)11(14)7-9/h3-8,16H,14H2,1-2H3
InChIKeyJFTCRCNXRHCTPF-UHFFFAOYSA-N
XLogP1.99
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 ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-fluoro-N-(2-propan-2-ylpyrazol-3-yl)benzenesulfonamide?
The IUPAC name of 3-amino-4-fluoro-N-(2-propan-2-ylpyrazol-3-yl)benzenesulfonamide (CID 28517143) is 3-amino-4-fluoro-N-(2-propan-2-ylpyrazol-3-yl)benzenesulfonamide.
What is the SMILES notation for 3-amino-4-fluoro-N-(2-propan-2-ylpyrazol-3-yl)benzenesulfonamide?
The canonical SMILES for 3-amino-4-fluoro-N-(2-propan-2-ylpyrazol-3-yl)benzenesulfonamide is CC(C)n1nccc1NS(=O)(=O)c1ccc(F)c(N)c1.
What is the InChIKey of 3-amino-4-fluoro-N-(2-propan-2-ylpyrazol-3-yl)benzenesulfonamide?
The InChIKey is JFTCRCNXRHCTPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN4O2S/c1-8(2)17-12(5-6-15-17)16-20(18,19)9-3-4-10(13)11(14)7-9/h3-8,16H,14H2,1-2H3.
What are the key properties of 3-amino-4-fluoro-N-(2-propan-2-ylpyrazol-3-yl)benzenesulfonamide?
3-amino-4-fluoro-N-(2-propan-2-ylpyrazol-3-yl)benzenesulfonamide has a molecular weight of 298.34 g/mol, XLogP of 1.99, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-fluoro-N-(2-propan-2-ylpyrazol-3-yl)benzenesulfonamide is sourced from PubChem (CID 28517143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).