4-(aminomethyl)-2-fluoro-N-(1-propan-2-ylpyrazol-4-yl)benzenesulfonamide

C13H17FN4O2S — CID 106056789

IUPAC4-(aminomethyl)-2-fluoro-N-(1-propan-2-ylpyrazol-4-yl)benzenesulfonamide
SMILESCC(C)n1cc(NS(=O)(=O)c2ccc(CN)cc2F)cn1
InChIInChI=1S/C13H17FN4O2S/c1-9(2)18-8-11(7-16-18)17-21(19,20)13-4-3-10(6-15)5-12(13)14/h3-5,7-9,17H,6,15H2,1-2H3
InChIKeyIAVBKSRNDMYDPY-UHFFFAOYSA-N
MW312.37 g/mol
LogP1.86
Rot. Bonds5

About 4-(aminomethyl)-2-fluoro-N-(1-propan-2-ylpyrazol-4-yl)benzenesulfonamide

4-(aminomethyl)-2-fluoro-N-(1-propan-2-ylpyrazol-4-yl)benzenesulfonamide (PubChem CID 106056789) has the molecular formula C13H17FN4O2S and a molecular weight of 312.37 g/mol. Its IUPAC name is 4-(aminomethyl)-2-fluoro-N-(1-propan-2-ylpyrazol-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-(aminomethyl)-2-fluoro-N-(1-propan-2-ylpyrazol-4-yl)benzenesulfonamide
PubChem CID106056789
Molecular FormulaC13H17FN4O2S
Molecular Weight312.37 g/mol
Exact Mass312.11
IUPAC Name4-(aminomethyl)-2-fluoro-N-(1-propan-2-ylpyrazol-4-yl)benzenesulfonamide
SMILESCC(C)n1cc(NS(=O)(=O)c2ccc(CN)cc2F)cn1
InChIInChI=1S/C13H17FN4O2S/c1-9(2)18-8-11(7-16-18)17-21(19,20)13-4-3-10(6-15)5-12(13)14/h3-5,7-9,17H,6,15H2,1-2H3
InChIKeyIAVBKSRNDMYDPY-UHFFFAOYSA-N
XLogP1.86
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(aminomethyl)-2-fluoro-N-(4-fluorophenyl)benzenesulfonamide
CID 106061759
5-(aminomethyl)-2-bromo-N-(1-propan-2-ylpyrazol-4-yl)thiophene-3-sulfonamide
CID 106056815
4-(aminomethyl)-N-(3,4-difluorophenyl)-2-fluorobenzenesulfonamide
CID 106060049
4-(aminomethyl)-N-(2,3-dimethylbutyl)-2-fluorobenzenesulfonamide
CID 79190769
4-(aminomethyl)-N-(3-chloro-4-methylphenyl)-2-fluorobenzenesulfonamide
CID 106039463
2-hydrazinyl-N-(1-propan-2-ylpyrazol-4-yl)pyridine-3-sulfonamide
CID 62904457
4-(aminomethyl)-2-fluoro-N-pentan-2-ylbenzenesulfonamide
CID 114140395
4-(aminomethyl)-5-methyl-N-(1-propan-2-ylpyrazol-4-yl)-1H-pyrazole-3-sulfonamide
CID 106056788
5-methyl-4-[(1-propan-2-ylpyrazol-4-yl)sulfamoyl]furan-2-carboxylic acid
CID 62902663
4-amino-N-(1-propan-2-ylpyrazol-4-yl)thiophene-2-sulfonamide
CID 62902817
N-[(3-chloro-4-fluorophenyl)methyl]-1-propan-2-ylpyrazol-4-amine
CID 81145371
6-amino-N-(1-propan-2-ylpyrazol-4-yl)pyridine-3-sulfonamide
CID 62903961

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-2-fluoro-N-(1-propan-2-ylpyrazol-4-yl)benzenesulfonamide?
The IUPAC name of 4-(aminomethyl)-2-fluoro-N-(1-propan-2-ylpyrazol-4-yl)benzenesulfonamide (CID 106056789) is 4-(aminomethyl)-2-fluoro-N-(1-propan-2-ylpyrazol-4-yl)benzenesulfonamide.
What is the SMILES notation for 4-(aminomethyl)-2-fluoro-N-(1-propan-2-ylpyrazol-4-yl)benzenesulfonamide?
The canonical SMILES for 4-(aminomethyl)-2-fluoro-N-(1-propan-2-ylpyrazol-4-yl)benzenesulfonamide is CC(C)n1cc(NS(=O)(=O)c2ccc(CN)cc2F)cn1.
What is the InChIKey of 4-(aminomethyl)-2-fluoro-N-(1-propan-2-ylpyrazol-4-yl)benzenesulfonamide?
The InChIKey is IAVBKSRNDMYDPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN4O2S/c1-9(2)18-8-11(7-16-18)17-21(19,20)13-4-3-10(6-15)5-12(13)14/h3-5,7-9,17H,6,15H2,1-2H3.
What are the key properties of 4-(aminomethyl)-2-fluoro-N-(1-propan-2-ylpyrazol-4-yl)benzenesulfonamide?
4-(aminomethyl)-2-fluoro-N-(1-propan-2-ylpyrazol-4-yl)benzenesulfonamide has a molecular weight of 312.37 g/mol, XLogP of 1.86, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-2-fluoro-N-(1-propan-2-ylpyrazol-4-yl)benzenesulfonamide is sourced from PubChem (CID 106056789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).