3-(aminomethyl)-4-fluoro-N-[(2-methylpyrazol-3-yl)methyl]benzenesulfonamide

C12H15FN4O2S — CID 63302109

IUPAC3-(aminomethyl)-4-fluoro-N-[(2-methylpyrazol-3-yl)methyl]benzenesulfonamide
SMILESCn1nccc1CNS(=O)(=O)c1ccc(F)c(CN)c1
InChIInChI=1S/C12H15FN4O2S/c1-17-10(4-5-15-17)8-16-20(18,19)11-2-3-12(13)9(6-11)7-14/h2-6,16H,7-8,14H2,1H3
InChIKeyFQLDEGQOOTVGID-UHFFFAOYSA-N
MW298.34 g/mol
LogP0.50
Rot. Bonds5

About 3-(aminomethyl)-4-fluoro-N-[(2-methylpyrazol-3-yl)methyl]benzenesulfonamide

3-(aminomethyl)-4-fluoro-N-[(2-methylpyrazol-3-yl)methyl]benzenesulfonamide (PubChem CID 63302109) has the molecular formula C12H15FN4O2S and a molecular weight of 298.34 g/mol. Its IUPAC name is 3-(aminomethyl)-4-fluoro-N-[(2-methylpyrazol-3-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-(aminomethyl)-4-fluoro-N-[(2-methylpyrazol-3-yl)methyl]benzenesulfonamide
PubChem CID63302109
Molecular FormulaC12H15FN4O2S
Molecular Weight298.34 g/mol
Exact Mass298.09
IUPAC Name3-(aminomethyl)-4-fluoro-N-[(2-methylpyrazol-3-yl)methyl]benzenesulfonamide
SMILESCn1nccc1CNS(=O)(=O)c1ccc(F)c(CN)c1
InChIInChI=1S/C12H15FN4O2S/c1-17-10(4-5-15-17)8-16-20(18,19)11-2-3-12(13)9(6-11)7-14/h2-6,16H,7-8,14H2,1H3
InChIKeyFQLDEGQOOTVGID-UHFFFAOYSA-N
XLogP0.50
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-4-fluoro-N-[(2-methylpyrazol-3-yl)methyl]benzenesulfonamide?
The IUPAC name of 3-(aminomethyl)-4-fluoro-N-[(2-methylpyrazol-3-yl)methyl]benzenesulfonamide (CID 63302109) is 3-(aminomethyl)-4-fluoro-N-[(2-methylpyrazol-3-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 3-(aminomethyl)-4-fluoro-N-[(2-methylpyrazol-3-yl)methyl]benzenesulfonamide?
The canonical SMILES for 3-(aminomethyl)-4-fluoro-N-[(2-methylpyrazol-3-yl)methyl]benzenesulfonamide is Cn1nccc1CNS(=O)(=O)c1ccc(F)c(CN)c1.
What is the InChIKey of 3-(aminomethyl)-4-fluoro-N-[(2-methylpyrazol-3-yl)methyl]benzenesulfonamide?
The InChIKey is FQLDEGQOOTVGID-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN4O2S/c1-17-10(4-5-15-17)8-16-20(18,19)11-2-3-12(13)9(6-11)7-14/h2-6,16H,7-8,14H2,1H3.
What are the key properties of 3-(aminomethyl)-4-fluoro-N-[(2-methylpyrazol-3-yl)methyl]benzenesulfonamide?
3-(aminomethyl)-4-fluoro-N-[(2-methylpyrazol-3-yl)methyl]benzenesulfonamide has a molecular weight of 298.34 g/mol, XLogP of 0.50, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-4-fluoro-N-[(2-methylpyrazol-3-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 63302109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).