5-amino-2,4-difluoro-N-(2-propan-2-ylpyrazol-3-yl)benzenesulfonamide

C12H14F2N4O2S — CID 29278982

IUPAC5-amino-2,4-difluoro-N-(2-propan-2-ylpyrazol-3-yl)benzenesulfonamide
SMILESCC(C)n1nccc1NS(=O)(=O)c1cc(N)c(F)cc1F
InChIInChI=1S/C12H14F2N4O2S/c1-7(2)18-12(3-4-16-18)17-21(19,20)11-6-10(15)8(13)5-9(11)14/h3-7,17H,15H2,1-2H3
InChIKeyOUCKBXNLZIEKDR-UHFFFAOYSA-N
MW316.33 g/mol
LogP2.13
Rot. Bonds4

About 5-amino-2,4-difluoro-N-(2-propan-2-ylpyrazol-3-yl)benzenesulfonamide

5-amino-2,4-difluoro-N-(2-propan-2-ylpyrazol-3-yl)benzenesulfonamide (PubChem CID 29278982) has the molecular formula C12H14F2N4O2S and a molecular weight of 316.33 g/mol. Its IUPAC name is 5-amino-2,4-difluoro-N-(2-propan-2-ylpyrazol-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name5-amino-2,4-difluoro-N-(2-propan-2-ylpyrazol-3-yl)benzenesulfonamide
PubChem CID29278982
Molecular FormulaC12H14F2N4O2S
Molecular Weight316.33 g/mol
Exact Mass316.08
IUPAC Name5-amino-2,4-difluoro-N-(2-propan-2-ylpyrazol-3-yl)benzenesulfonamide
SMILESCC(C)n1nccc1NS(=O)(=O)c1cc(N)c(F)cc1F
InChIInChI=1S/C12H14F2N4O2S/c1-7(2)18-12(3-4-16-18)17-21(19,20)11-6-10(15)8(13)5-9(11)14/h3-7,17H,15H2,1-2H3
InChIKeyOUCKBXNLZIEKDR-UHFFFAOYSA-N
XLogP2.13
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.33
LogP ≤ 52.13
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 5-amino-2,4-difluoro-N-(2-propan-2-ylpyrazol-3-yl)benzenesulfonamide?
The IUPAC name of 5-amino-2,4-difluoro-N-(2-propan-2-ylpyrazol-3-yl)benzenesulfonamide (CID 29278982) is 5-amino-2,4-difluoro-N-(2-propan-2-ylpyrazol-3-yl)benzenesulfonamide.
What is the SMILES notation for 5-amino-2,4-difluoro-N-(2-propan-2-ylpyrazol-3-yl)benzenesulfonamide?
The canonical SMILES for 5-amino-2,4-difluoro-N-(2-propan-2-ylpyrazol-3-yl)benzenesulfonamide is CC(C)n1nccc1NS(=O)(=O)c1cc(N)c(F)cc1F.
What is the InChIKey of 5-amino-2,4-difluoro-N-(2-propan-2-ylpyrazol-3-yl)benzenesulfonamide?
The InChIKey is OUCKBXNLZIEKDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N4O2S/c1-7(2)18-12(3-4-16-18)17-21(19,20)11-6-10(15)8(13)5-9(11)14/h3-7,17H,15H2,1-2H3.
What are the key properties of 5-amino-2,4-difluoro-N-(2-propan-2-ylpyrazol-3-yl)benzenesulfonamide?
5-amino-2,4-difluoro-N-(2-propan-2-ylpyrazol-3-yl)benzenesulfonamide has a molecular weight of 316.33 g/mol, XLogP of 2.13, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2,4-difluoro-N-(2-propan-2-ylpyrazol-3-yl)benzenesulfonamide is sourced from PubChem (CID 29278982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).