4-(aminomethyl)-N-(3,4-difluorophenyl)-2-fluorobenzenesulfonamide

C13H11F3N2O2S — CID 106060049

IUPAC4-(aminomethyl)-N-(3,4-difluorophenyl)-2-fluorobenzenesulfonamide
SMILESNCc1ccc(S(=O)(=O)Nc2ccc(F)c(F)c2)c(F)c1
InChIInChI=1S/C13H11F3N2O2S/c14-10-3-2-9(6-11(10)15)18-21(19,20)13-4-1-8(7-17)5-12(13)16/h1-6,18H,7,17H2
InChIKeyPPWGFXCLVFTJOP-UHFFFAOYSA-N
MW316.30 g/mol
LogP2.36
Rot. Bonds4

About 4-(aminomethyl)-N-(3,4-difluorophenyl)-2-fluorobenzenesulfonamide

4-(aminomethyl)-N-(3,4-difluorophenyl)-2-fluorobenzenesulfonamide (PubChem CID 106060049) has the molecular formula C13H11F3N2O2S and a molecular weight of 316.30 g/mol. Its IUPAC name is 4-(aminomethyl)-N-(3,4-difluorophenyl)-2-fluorobenzenesulfonamide.

Molecular Properties

Compound Name4-(aminomethyl)-N-(3,4-difluorophenyl)-2-fluorobenzenesulfonamide
PubChem CID106060049
Molecular FormulaC13H11F3N2O2S
Molecular Weight316.30 g/mol
Exact Mass316.05
IUPAC Name4-(aminomethyl)-N-(3,4-difluorophenyl)-2-fluorobenzenesulfonamide
SMILESNCc1ccc(S(=O)(=O)Nc2ccc(F)c(F)c2)c(F)c1
InChIInChI=1S/C13H11F3N2O2S/c14-10-3-2-9(6-11(10)15)18-21(19,20)13-4-1-8(7-17)5-12(13)16/h1-6,18H,7,17H2
InChIKeyPPWGFXCLVFTJOP-UHFFFAOYSA-N
XLogP2.36
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.30
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(aminomethyl)-2-fluoro-N-(4-fluorophenyl)benzenesulfonamide
CID 106061759
4-(aminomethyl)-N-(3-chloro-4-methylphenyl)-2-fluorobenzenesulfonamide
CID 106039463
N-[3-(aminomethyl)phenyl]-4-bromo-2-fluorobenzenesulfonamide
CID 116527872
4-(aminomethyl)-N-(2,5-dibromophenyl)-2-fluorobenzenesulfonamide
CID 106007285
4-(aminomethyl)-2-fluoro-N-(1-propan-2-ylpyrazol-4-yl)benzenesulfonamide
CID 106056789
4-(aminomethyl)-N-cyclopropyl-2-fluorobenzenesulfonamide
CID 79190542
4-(aminomethyl)-N-(2,3-dimethylbutyl)-2-fluorobenzenesulfonamide
CID 79190769
4-(aminomethyl)-N-(2-chloro-6-methylphenyl)-2-fluorobenzenesulfonamide
CID 106070701
4-(aminomethyl)-N-cyclobutyl-2-fluorobenzenesulfonamide
CID 79190765
4-(aminomethyl)-N-(3-bromo-2-methylphenyl)-2-fluorobenzenesulfonamide
CID 106088177
4-chloro-N-(3-chloro-4-fluorophenyl)-2-fluorobenzenesulfonamide
CID 4849983
N-(3,4-difluorophenyl)-3,4-difluorobenzenesulfonamide
CID 7788321

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-(3,4-difluorophenyl)-2-fluorobenzenesulfonamide?
The IUPAC name of 4-(aminomethyl)-N-(3,4-difluorophenyl)-2-fluorobenzenesulfonamide (CID 106060049) is 4-(aminomethyl)-N-(3,4-difluorophenyl)-2-fluorobenzenesulfonamide.
What is the SMILES notation for 4-(aminomethyl)-N-(3,4-difluorophenyl)-2-fluorobenzenesulfonamide?
The canonical SMILES for 4-(aminomethyl)-N-(3,4-difluorophenyl)-2-fluorobenzenesulfonamide is NCc1ccc(S(=O)(=O)Nc2ccc(F)c(F)c2)c(F)c1.
What is the InChIKey of 4-(aminomethyl)-N-(3,4-difluorophenyl)-2-fluorobenzenesulfonamide?
The InChIKey is PPWGFXCLVFTJOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O2S/c14-10-3-2-9(6-11(10)15)18-21(19,20)13-4-1-8(7-17)5-12(13)16/h1-6,18H,7,17H2.
What are the key properties of 4-(aminomethyl)-N-(3,4-difluorophenyl)-2-fluorobenzenesulfonamide?
4-(aminomethyl)-N-(3,4-difluorophenyl)-2-fluorobenzenesulfonamide has a molecular weight of 316.30 g/mol, XLogP of 2.36, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-(3,4-difluorophenyl)-2-fluorobenzenesulfonamide is sourced from PubChem (CID 106060049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).