3-amino-N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-fluorobenzenesulfonamide

C12H15FN4O2S — CID 106033808

IUPAC3-amino-N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-fluorobenzenesulfonamide
SMILESCc1c(CNS(=O)(=O)c2cc(N)cc(F)c2)cnn1C
InChIInChI=1S/C12H15FN4O2S/c1-8-9(6-15-17(8)2)7-16-20(18,19)12-4-10(13)3-11(14)5-12/h3-6,16H,7,14H2,1-2H3
InChIKeyNSXJJRPEUJXLCU-UHFFFAOYSA-N
MW298.34 g/mol
LogP0.93
Rot. Bonds4

About 3-amino-N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-fluorobenzenesulfonamide

3-amino-N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-fluorobenzenesulfonamide (PubChem CID 106033808) has the molecular formula C12H15FN4O2S and a molecular weight of 298.34 g/mol. Its IUPAC name is 3-amino-N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-fluorobenzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-fluorobenzenesulfonamide
PubChem CID106033808
Molecular FormulaC12H15FN4O2S
Molecular Weight298.34 g/mol
Exact Mass298.09
IUPAC Name3-amino-N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-fluorobenzenesulfonamide
SMILESCc1c(CNS(=O)(=O)c2cc(N)cc(F)c2)cnn1C
InChIInChI=1S/C12H15FN4O2S/c1-8-9(6-15-17(8)2)7-16-20(18,19)12-4-10(13)3-11(14)5-12/h3-6,16H,7,14H2,1-2H3
InChIKeyNSXJJRPEUJXLCU-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

N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-fluoro-2,6-dimethylbenzenesulfonamide
CID 106033779
4-amino-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2,6-dimethylbenzenesulfonamide
CID 106033911
5-amino-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-fluoro-2-methylbenzenesulfonamide
CID 106033916
N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-methylbenzenesulfonamide
CID 19577878
6-amino-5-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]pyridine-3-sulfonamide
CID 106049660
N-[(1,5-dimethylpyrazol-4-yl)methyl]-1,5-dimethylpyrazole-4-sulfonamide
CID 22209446
4-amino-2-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]benzenesulfonamide
CID 106033797
3-(aminomethyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]benzenesulfonamide
CID 106044391
N-[(1,5-dimethylpyrazol-4-yl)methyl]-2,3,4,5,6-pentamethylbenzenesulfonamide
CID 22209434
4-(aminomethyl)-3-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]benzenesulfonamide
CID 106044385
4-(bromomethyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]benzenesulfonamide
CID 106041696
4-[(1,5-dimethylpyrazol-4-yl)methylsulfamoyl]benzenecarbothioamide
CID 106035645

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-fluorobenzenesulfonamide?
The IUPAC name of 3-amino-N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-fluorobenzenesulfonamide (CID 106033808) is 3-amino-N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-fluorobenzenesulfonamide.
What is the SMILES notation for 3-amino-N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-fluorobenzenesulfonamide?
The canonical SMILES for 3-amino-N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-fluorobenzenesulfonamide is Cc1c(CNS(=O)(=O)c2cc(N)cc(F)c2)cnn1C.
What is the InChIKey of 3-amino-N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-fluorobenzenesulfonamide?
The InChIKey is NSXJJRPEUJXLCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN4O2S/c1-8-9(6-15-17(8)2)7-16-20(18,19)12-4-10(13)3-11(14)5-12/h3-6,16H,7,14H2,1-2H3.
What are the key properties of 3-amino-N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-fluorobenzenesulfonamide?
3-amino-N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-fluorobenzenesulfonamide 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 3-amino-N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-fluorobenzenesulfonamide is sourced from PubChem (CID 106033808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).