2-fluoro-4-(methylaminomethyl)-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide

C12H15FN4O2S — CID 106016085

IUPAC2-fluoro-4-(methylaminomethyl)-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide
SMILESCNCc1ccc(S(=O)(=O)NCc2cn[nH]c2)c(F)c1
InChIInChI=1S/C12H15FN4O2S/c1-14-5-9-2-3-12(11(13)4-9)20(18,19)17-8-10-6-15-16-7-10/h2-4,6-7,14,17H,5,8H2,1H3,(H,15,16)
InChIKeyIGPWWOTUQDKNKH-UHFFFAOYSA-N
MW298.34 g/mol
LogP0.75
Rot. Bonds6

About 2-fluoro-4-(methylaminomethyl)-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide

2-fluoro-4-(methylaminomethyl)-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide (PubChem CID 106016085) has the molecular formula C12H15FN4O2S and a molecular weight of 298.34 g/mol. Its IUPAC name is 2-fluoro-4-(methylaminomethyl)-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-fluoro-4-(methylaminomethyl)-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide
PubChem CID106016085
Molecular FormulaC12H15FN4O2S
Molecular Weight298.34 g/mol
Exact Mass298.09
IUPAC Name2-fluoro-4-(methylaminomethyl)-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide
SMILESCNCc1ccc(S(=O)(=O)NCc2cn[nH]c2)c(F)c1
InChIInChI=1S/C12H15FN4O2S/c1-14-5-9-2-3-12(11(13)4-9)20(18,19)17-8-10-6-15-16-7-10/h2-4,6-7,14,17H,5,8H2,1H3,(H,15,16)
InChIKeyIGPWWOTUQDKNKH-UHFFFAOYSA-N
XLogP0.75
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-(ethylaminomethyl)-2-fluoro-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide
CID 106016137
2-fluoro-4-(methylaminomethyl)-N-(pyridin-4-ylmethyl)benzenesulfonamide
CID 106030969
2-fluoro-5-methyl-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide
CID 54897316
5-(aminomethyl)-2,3-difluoro-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide
CID 106016051
2-(methylaminomethyl)-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide
CID 106016129
2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide
CID 116529070
2-fluoro-4-(methylaminomethyl)-N-(2-methylpropyl)benzenesulfonamide
CID 79190978
2-fluoro-4-(methylaminomethyl)-N-(1,2-oxazol-5-ylmethyl)benzenesulfonamide
CID 106424004
3-(aminomethyl)-2,4-difluoro-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide
CID 106016034
N-butyl-2-fluoro-4-(methylaminomethyl)benzenesulfonamide
CID 79189657
2-fluoro-4-(methylaminomethyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]benzenesulfonamide
CID 79179656
2-fluoro-4-(methylaminomethyl)-N-[(3-methyl-1,2-oxazol-5-yl)methyl]benzenesulfonamide
CID 79179657

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(methylaminomethyl)-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide?
The IUPAC name of 2-fluoro-4-(methylaminomethyl)-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide (CID 106016085) is 2-fluoro-4-(methylaminomethyl)-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 2-fluoro-4-(methylaminomethyl)-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide?
The canonical SMILES for 2-fluoro-4-(methylaminomethyl)-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide is CNCc1ccc(S(=O)(=O)NCc2cn[nH]c2)c(F)c1.
What is the InChIKey of 2-fluoro-4-(methylaminomethyl)-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide?
The InChIKey is IGPWWOTUQDKNKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN4O2S/c1-14-5-9-2-3-12(11(13)4-9)20(18,19)17-8-10-6-15-16-7-10/h2-4,6-7,14,17H,5,8H2,1H3,(H,15,16).
What are the key properties of 2-fluoro-4-(methylaminomethyl)-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide?
2-fluoro-4-(methylaminomethyl)-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide has a molecular weight of 298.34 g/mol, XLogP of 0.75, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(methylaminomethyl)-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 106016085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).