3-fluoro-2-methyl-5-(methylaminomethyl)-N-(3-methylsulfanylbutyl)benzenesulfonamide

C14H23FN2O2S2 — CID 106082235

IUPAC3-fluoro-2-methyl-5-(methylaminomethyl)-N-(3-methylsulfanylbutyl)benzenesulfonamide
SMILESCNCc1cc(F)c(C)c(S(=O)(=O)NCCC(C)SC)c1
InChIInChI=1S/C14H23FN2O2S2/c1-10(20-4)5-6-17-21(18,19)14-8-12(9-16-3)7-13(15)11(14)2/h7-8,10,16-17H,5-6,9H2,1-4H3
InChIKeyLJGKLUKJOZCHIL-UHFFFAOYSA-N
MW334.48 g/mol
LogP2.27
Rot. Bonds8

About 3-fluoro-2-methyl-5-(methylaminomethyl)-N-(3-methylsulfanylbutyl)benzenesulfonamide

3-fluoro-2-methyl-5-(methylaminomethyl)-N-(3-methylsulfanylbutyl)benzenesulfonamide (PubChem CID 106082235) has the molecular formula C14H23FN2O2S2 and a molecular weight of 334.48 g/mol. Its IUPAC name is 3-fluoro-2-methyl-5-(methylaminomethyl)-N-(3-methylsulfanylbutyl)benzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-2-methyl-5-(methylaminomethyl)-N-(3-methylsulfanylbutyl)benzenesulfonamide
PubChem CID106082235
Molecular FormulaC14H23FN2O2S2
Molecular Weight334.48 g/mol
Exact Mass334.12
IUPAC Name3-fluoro-2-methyl-5-(methylaminomethyl)-N-(3-methylsulfanylbutyl)benzenesulfonamide
SMILESCNCc1cc(F)c(C)c(S(=O)(=O)NCCC(C)SC)c1
InChIInChI=1S/C14H23FN2O2S2/c1-10(20-4)5-6-17-21(18,19)14-8-12(9-16-3)7-13(15)11(14)2/h7-8,10,16-17H,5-6,9H2,1-4H3
InChIKeyLJGKLUKJOZCHIL-UHFFFAOYSA-N
XLogP2.27
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.48
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-bromo-3-methyl-5-(methylaminomethyl)-N-(3-methylsulfanylbutyl)benzenesulfonamide
CID 106082311
3-fluoro-2-methyl-5-(methylaminomethyl)-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 106079677
4-(ethylaminomethyl)-2-fluoro-N-(3-methylsulfanylbutyl)benzenesulfonamide
CID 106082337
3-fluoro-N-hexan-3-yl-2-methyl-5-(methylaminomethyl)benzenesulfonamide
CID 106055381
3-amino-2,4-difluoro-N-(3-methylsulfanylbutyl)benzenesulfonamide
CID 107343857
N-(1-cyclobutylethyl)-3-fluoro-2-methyl-5-(methylaminomethyl)benzenesulfonamide
CID 106084830
5-[(cyclopropylamino)methyl]-3-fluoro-2-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 106063778
5-bromo-2-methyl-N-(3-methylsulfanylbutyl)thiophene-3-sulfonamide
CID 115690352
5-(aminomethyl)-3-fluoro-2-methyl-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide
CID 106064732
5-(methylaminomethyl)-N-(3-methylsulfanylbutyl)thiophene-2-sulfonamide
CID 114142216
2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(3-methylsulfanylbutyl)benzenesulfonamide
CID 116529198
3-chloro-4-(methylaminomethyl)-N-(3-methylsulfanylbutyl)benzenesulfonamide
CID 106082248

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-methyl-5-(methylaminomethyl)-N-(3-methylsulfanylbutyl)benzenesulfonamide?
The IUPAC name of 3-fluoro-2-methyl-5-(methylaminomethyl)-N-(3-methylsulfanylbutyl)benzenesulfonamide (CID 106082235) is 3-fluoro-2-methyl-5-(methylaminomethyl)-N-(3-methylsulfanylbutyl)benzenesulfonamide.
What is the SMILES notation for 3-fluoro-2-methyl-5-(methylaminomethyl)-N-(3-methylsulfanylbutyl)benzenesulfonamide?
The canonical SMILES for 3-fluoro-2-methyl-5-(methylaminomethyl)-N-(3-methylsulfanylbutyl)benzenesulfonamide is CNCc1cc(F)c(C)c(S(=O)(=O)NCCC(C)SC)c1.
What is the InChIKey of 3-fluoro-2-methyl-5-(methylaminomethyl)-N-(3-methylsulfanylbutyl)benzenesulfonamide?
The InChIKey is LJGKLUKJOZCHIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23FN2O2S2/c1-10(20-4)5-6-17-21(18,19)14-8-12(9-16-3)7-13(15)11(14)2/h7-8,10,16-17H,5-6,9H2,1-4H3.
What are the key properties of 3-fluoro-2-methyl-5-(methylaminomethyl)-N-(3-methylsulfanylbutyl)benzenesulfonamide?
3-fluoro-2-methyl-5-(methylaminomethyl)-N-(3-methylsulfanylbutyl)benzenesulfonamide has a molecular weight of 334.48 g/mol, XLogP of 2.27, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-methyl-5-(methylaminomethyl)-N-(3-methylsulfanylbutyl)benzenesulfonamide is sourced from PubChem (CID 106082235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).