2-fluoro-4-(methylaminomethyl)-N-(oxolan-3-yl)benzenesulfonamide

C12H17FN2O3S — CID 106072492

IUPAC2-fluoro-4-(methylaminomethyl)-N-(oxolan-3-yl)benzenesulfonamide
SMILESCNCc1ccc(S(=O)(=O)NC2CCOC2)c(F)c1
InChIInChI=1S/C12H17FN2O3S/c1-14-7-9-2-3-12(11(13)6-9)19(16,17)15-10-4-5-18-8-10/h2-3,6,10,14-15H,4-5,7-8H2,1H3
InChIKeyTVXRANQQLZDKPI-UHFFFAOYSA-N
MW288.34 g/mol
LogP0.61
Rot. Bonds5

About 2-fluoro-4-(methylaminomethyl)-N-(oxolan-3-yl)benzenesulfonamide

2-fluoro-4-(methylaminomethyl)-N-(oxolan-3-yl)benzenesulfonamide (PubChem CID 106072492) has the molecular formula C12H17FN2O3S and a molecular weight of 288.34 g/mol. Its IUPAC name is 2-fluoro-4-(methylaminomethyl)-N-(oxolan-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-fluoro-4-(methylaminomethyl)-N-(oxolan-3-yl)benzenesulfonamide
PubChem CID106072492
Molecular FormulaC12H17FN2O3S
Molecular Weight288.34 g/mol
Exact Mass288.09
IUPAC Name2-fluoro-4-(methylaminomethyl)-N-(oxolan-3-yl)benzenesulfonamide
SMILESCNCc1ccc(S(=O)(=O)NC2CCOC2)c(F)c1
InChIInChI=1S/C12H17FN2O3S/c1-14-7-9-2-3-12(11(13)6-9)19(16,17)15-10-4-5-18-8-10/h2-3,6,10,14-15H,4-5,7-8H2,1H3
InChIKeyTVXRANQQLZDKPI-UHFFFAOYSA-N
XLogP0.61
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-fluoro-N-(oxolan-3-yl)-4-(propylaminomethyl)benzenesulfonamide
CID 106072319
N-(1,1-dioxothiolan-3-yl)-2-fluoro-4-(methylaminomethyl)benzenesulfonamide
CID 106059854
2-fluoro-4-(methylaminomethyl)-N-(3-methylcyclohexyl)benzenesulfonamide
CID 106027547
2-fluoro-4-(methylaminomethyl)-N-(oxan-3-ylmethyl)benzenesulfonamide
CID 106016517
5-(aminomethyl)-3-fluoro-2-methyl-N-(oxolan-3-yl)benzenesulfonamide
CID 106072353
3-amino-2,4-difluoro-N-(oxolan-3-yl)benzenesulfonamide
CID 107343713
2-fluoro-5-(methylaminomethyl)-N-(2-methyloxan-4-yl)benzenesulfonamide
CID 106093867
4-(aminomethyl)-N-cyclopropyl-2-fluorobenzenesulfonamide
CID 79190542
2-bromo-4-fluoro-N-(oxolan-3-yl)benzenesulfonamide
CID 80713106
2,3-dimethyl-5-(methylaminomethyl)-N-(oxan-3-yl)benzenesulfonamide
CID 106065308
4-[(cyclopropylamino)methyl]-2-fluoro-N-(2-methylcyclopropyl)benzenesulfonamide
CID 79189663
2-fluoro-5-(methylaminomethyl)-N-[2-(oxolan-3-yl)ethyl]benzenesulfonamide
CID 106092820

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(methylaminomethyl)-N-(oxolan-3-yl)benzenesulfonamide?
The IUPAC name of 2-fluoro-4-(methylaminomethyl)-N-(oxolan-3-yl)benzenesulfonamide (CID 106072492) is 2-fluoro-4-(methylaminomethyl)-N-(oxolan-3-yl)benzenesulfonamide.
What is the SMILES notation for 2-fluoro-4-(methylaminomethyl)-N-(oxolan-3-yl)benzenesulfonamide?
The canonical SMILES for 2-fluoro-4-(methylaminomethyl)-N-(oxolan-3-yl)benzenesulfonamide is CNCc1ccc(S(=O)(=O)NC2CCOC2)c(F)c1.
What is the InChIKey of 2-fluoro-4-(methylaminomethyl)-N-(oxolan-3-yl)benzenesulfonamide?
The InChIKey is TVXRANQQLZDKPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O3S/c1-14-7-9-2-3-12(11(13)6-9)19(16,17)15-10-4-5-18-8-10/h2-3,6,10,14-15H,4-5,7-8H2,1H3.
What are the key properties of 2-fluoro-4-(methylaminomethyl)-N-(oxolan-3-yl)benzenesulfonamide?
2-fluoro-4-(methylaminomethyl)-N-(oxolan-3-yl)benzenesulfonamide has a molecular weight of 288.34 g/mol, XLogP of 0.61, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(methylaminomethyl)-N-(oxolan-3-yl)benzenesulfonamide is sourced from PubChem (CID 106072492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).