2-fluoro-4-(methylaminomethyl)-N-(2-methylpropyl)benzenesulfonamide

C12H19FN2O2S — CID 79190978

IUPAC2-fluoro-4-(methylaminomethyl)-N-(2-methylpropyl)benzenesulfonamide
SMILESCNCc1ccc(S(=O)(=O)NCC(C)C)c(F)c1
InChIInChI=1S/C12H19FN2O2S/c1-9(2)7-15-18(16,17)12-5-4-10(8-14-3)6-11(12)13/h4-6,9,14-15H,7-8H2,1-3H3
InChIKeyQJWVPCHBTPSPHF-UHFFFAOYSA-N
MW274.36 g/mol
LogP1.48
Rot. Bonds6

About 2-fluoro-4-(methylaminomethyl)-N-(2-methylpropyl)benzenesulfonamide

2-fluoro-4-(methylaminomethyl)-N-(2-methylpropyl)benzenesulfonamide (PubChem CID 79190978) has the molecular formula C12H19FN2O2S and a molecular weight of 274.36 g/mol. Its IUPAC name is 2-fluoro-4-(methylaminomethyl)-N-(2-methylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name2-fluoro-4-(methylaminomethyl)-N-(2-methylpropyl)benzenesulfonamide
PubChem CID79190978
Molecular FormulaC12H19FN2O2S
Molecular Weight274.36 g/mol
Exact Mass274.12
IUPAC Name2-fluoro-4-(methylaminomethyl)-N-(2-methylpropyl)benzenesulfonamide
SMILESCNCc1ccc(S(=O)(=O)NCC(C)C)c(F)c1
InChIInChI=1S/C12H19FN2O2S/c1-9(2)7-15-18(16,17)12-5-4-10(8-14-3)6-11(12)13/h4-6,9,14-15H,7-8H2,1-3H3
InChIKeyQJWVPCHBTPSPHF-UHFFFAOYSA-N
XLogP1.48
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-methoxy-4-(methylaminomethyl)-N-(2-methylpropyl)benzenesulfonamide
CID 102704468
2-fluoro-4-(methylaminomethyl)-N-[2-(2-methylpropoxy)ethyl]benzenesulfonamide
CID 106085387
N-butyl-2-fluoro-4-(methylaminomethyl)benzenesulfonamide
CID 79189657
2-fluoro-4-(methylaminomethyl)-N-(pyridin-4-ylmethyl)benzenesulfonamide
CID 106030969
2-fluoro-4-(methylaminomethyl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide
CID 79190551
N-[2-(diethylamino)ethyl]-2-fluoro-4-(methylaminomethyl)benzenesulfonamide
CID 106034982
2-fluoro-4-(methylaminomethyl)-N-(1,2-oxazol-5-ylmethyl)benzenesulfonamide
CID 106424004
N-[(5-chlorothiophen-2-yl)methyl]-2-fluoro-4-(methylaminomethyl)benzenesulfonamide
CID 79180054
2-fluoro-4-(methylaminomethyl)-N-(4-methylsulfanylbutyl)benzenesulfonamide
CID 106078152
N-(2,2-difluoroethyl)-2-methoxy-4-(methylaminomethyl)benzenesulfonamide
CID 102704669
2-fluoro-4-(methylaminomethyl)-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide
CID 106016085
N-(2-ethoxypropyl)-2-fluoro-5-(methylaminomethyl)benzenesulfonamide
CID 106078669

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(methylaminomethyl)-N-(2-methylpropyl)benzenesulfonamide?
The IUPAC name of 2-fluoro-4-(methylaminomethyl)-N-(2-methylpropyl)benzenesulfonamide (CID 79190978) is 2-fluoro-4-(methylaminomethyl)-N-(2-methylpropyl)benzenesulfonamide.
What is the SMILES notation for 2-fluoro-4-(methylaminomethyl)-N-(2-methylpropyl)benzenesulfonamide?
The canonical SMILES for 2-fluoro-4-(methylaminomethyl)-N-(2-methylpropyl)benzenesulfonamide is CNCc1ccc(S(=O)(=O)NCC(C)C)c(F)c1.
What is the InChIKey of 2-fluoro-4-(methylaminomethyl)-N-(2-methylpropyl)benzenesulfonamide?
The InChIKey is QJWVPCHBTPSPHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19FN2O2S/c1-9(2)7-15-18(16,17)12-5-4-10(8-14-3)6-11(12)13/h4-6,9,14-15H,7-8H2,1-3H3.
What are the key properties of 2-fluoro-4-(methylaminomethyl)-N-(2-methylpropyl)benzenesulfonamide?
2-fluoro-4-(methylaminomethyl)-N-(2-methylpropyl)benzenesulfonamide has a molecular weight of 274.36 g/mol, XLogP of 1.48, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(methylaminomethyl)-N-(2-methylpropyl)benzenesulfonamide is sourced from PubChem (CID 79190978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).