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

C13H17FN4O2S — CID 106016137

IUPAC4-(ethylaminomethyl)-2-fluoro-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide
SMILESCCNCc1ccc(S(=O)(=O)NCc2cn[nH]c2)c(F)c1
InChIInChI=1S/C13H17FN4O2S/c1-2-15-6-10-3-4-13(12(14)5-10)21(19,20)18-9-11-7-16-17-8-11/h3-5,7-8,15,18H,2,6,9H2,1H3,(H,16,17)
InChIKeyTVDXKAXGBNXLLF-UHFFFAOYSA-N
MW312.37 g/mol
LogP1.14
Rot. Bonds7

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

4-(ethylaminomethyl)-2-fluoro-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide (PubChem CID 106016137) has the molecular formula C13H17FN4O2S and a molecular weight of 312.37 g/mol. Its IUPAC name is 4-(ethylaminomethyl)-2-fluoro-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-(ethylaminomethyl)-2-fluoro-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide
PubChem CID106016137
Molecular FormulaC13H17FN4O2S
Molecular Weight312.37 g/mol
Exact Mass312.11
IUPAC Name4-(ethylaminomethyl)-2-fluoro-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide
SMILESCCNCc1ccc(S(=O)(=O)NCc2cn[nH]c2)c(F)c1
InChIInChI=1S/C13H17FN4O2S/c1-2-15-6-10-3-4-13(12(14)5-10)21(19,20)18-9-11-7-16-17-8-11/h3-5,7-8,15,18H,2,6,9H2,1H3,(H,16,17)
InChIKeyTVDXKAXGBNXLLF-UHFFFAOYSA-N
XLogP1.14
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-fluoro-4-(methylaminomethyl)-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide
CID 106016085
N-(cyclopropylmethyl)-4-(ethylaminomethyl)-2-fluorobenzenesulfonamide
CID 79190650
2-fluoro-5-methyl-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide
CID 54897316
4-(ethylaminomethyl)-2-fluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 106013479
2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide
CID 116529070
1-[4-(ethylaminomethyl)phenyl]-N-(1H-pyrazol-4-ylmethyl)methanesulfonamide
CID 106016045
4-(ethylaminomethyl)-2-fluoro-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 106077617
5-(aminomethyl)-2,3-difluoro-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide
CID 106016051
3-(aminomethyl)-2,4-difluoro-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide
CID 106016034
4-(ethylaminomethyl)-2-fluoro-N-(1-methoxy-2-methylpropan-2-yl)benzenesulfonamide
CID 106080734
4-(ethylamino)-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide
CID 55042991
4-(ethylaminomethyl)-2-fluoro-N-(3-methylsulfanylbutyl)benzenesulfonamide
CID 106082337

Frequently Asked Questions

What is the IUPAC name of 4-(ethylaminomethyl)-2-fluoro-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide?
The IUPAC name of 4-(ethylaminomethyl)-2-fluoro-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide (CID 106016137) is 4-(ethylaminomethyl)-2-fluoro-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 4-(ethylaminomethyl)-2-fluoro-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide?
The canonical SMILES for 4-(ethylaminomethyl)-2-fluoro-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide is CCNCc1ccc(S(=O)(=O)NCc2cn[nH]c2)c(F)c1.
What is the InChIKey of 4-(ethylaminomethyl)-2-fluoro-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide?
The InChIKey is TVDXKAXGBNXLLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN4O2S/c1-2-15-6-10-3-4-13(12(14)5-10)21(19,20)18-9-11-7-16-17-8-11/h3-5,7-8,15,18H,2,6,9H2,1H3,(H,16,17).
What are the key properties of 4-(ethylaminomethyl)-2-fluoro-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide?
4-(ethylaminomethyl)-2-fluoro-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide has a molecular weight of 312.37 g/mol, XLogP of 1.14, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(ethylaminomethyl)-2-fluoro-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 106016137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).