3-(ethylaminomethyl)-4-fluoro-5-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide

C14H23FN2O2S2 — CID 106079573

IUPAC3-(ethylaminomethyl)-4-fluoro-5-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
SMILESCCNCc1cc(S(=O)(=O)NC(C)CSC)cc(C)c1F
InChIInChI=1S/C14H23FN2O2S2/c1-5-16-8-12-7-13(6-10(2)14(12)15)21(18,19)17-11(3)9-20-4/h6-7,11,16-17H,5,8-9H2,1-4H3
InChIKeyCJPDEGYNRXVADR-UHFFFAOYSA-N
MW334.48 g/mol
LogP2.27
Rot. Bonds8

About 3-(ethylaminomethyl)-4-fluoro-5-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide

3-(ethylaminomethyl)-4-fluoro-5-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide (PubChem CID 106079573) has the molecular formula C14H23FN2O2S2 and a molecular weight of 334.48 g/mol. Its IUPAC name is 3-(ethylaminomethyl)-4-fluoro-5-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-(ethylaminomethyl)-4-fluoro-5-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
PubChem CID106079573
Molecular FormulaC14H23FN2O2S2
Molecular Weight334.48 g/mol
Exact Mass334.12
IUPAC Name3-(ethylaminomethyl)-4-fluoro-5-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
SMILESCCNCc1cc(S(=O)(=O)NC(C)CSC)cc(C)c1F
InChIInChI=1S/C14H23FN2O2S2/c1-5-16-8-12-7-13(6-10(2)14(12)15)21(18,19)17-11(3)9-20-4/h6-7,11,16-17H,5,8-9H2,1-4H3
InChIKeyCJPDEGYNRXVADR-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

N-(1-ethylsulfanylpropan-2-yl)-4-fluoro-3-methyl-5-(methylaminomethyl)benzenesulfonamide
CID 106083397
3-(ethylaminomethyl)-4-fluoro-5-methyl-N-propylbenzenesulfonamide
CID 81435112
4-fluoro-N-(1-methylsulfanylpropan-2-yl)-3-(propylaminomethyl)benzenesulfonamide
CID 106079623
5-(ethylaminomethyl)-N-(1-methylsulfanylpropan-2-yl)-1H-pyrrole-3-sulfonamide
CID 114142080
4-fluoro-3-methyl-N-propyl-5-(propylaminomethyl)benzenesulfonamide
CID 81435327
2,5-dichloro-3-(ethylaminomethyl)-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 106079670
4-fluoro-N-hexan-3-yl-3-methyl-5-(methylaminomethyl)benzenesulfonamide
CID 106055480
2-ethyl-5-(ethylaminomethyl)-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 106079789
N-(1-cyclobutylethyl)-4-fluoro-3-methyl-5-(methylaminomethyl)benzenesulfonamide
CID 106084928
5-[1-(dimethylamino)propan-2-ylsulfamoyl]-2-fluoro-3-methylbenzoic acid
CID 82924057
3-chloro-4-(ethylaminomethyl)-N-(1-ethylsulfanylpropan-2-yl)benzenesulfonamide
CID 106083430
3-amino-4-fluoro-N-heptan-2-yl-5-methylbenzenesulfonamide
CID 115421268

Frequently Asked Questions

What is the IUPAC name of 3-(ethylaminomethyl)-4-fluoro-5-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide?
The IUPAC name of 3-(ethylaminomethyl)-4-fluoro-5-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide (CID 106079573) is 3-(ethylaminomethyl)-4-fluoro-5-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide.
What is the SMILES notation for 3-(ethylaminomethyl)-4-fluoro-5-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide?
The canonical SMILES for 3-(ethylaminomethyl)-4-fluoro-5-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide is CCNCc1cc(S(=O)(=O)NC(C)CSC)cc(C)c1F.
What is the InChIKey of 3-(ethylaminomethyl)-4-fluoro-5-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide?
The InChIKey is CJPDEGYNRXVADR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23FN2O2S2/c1-5-16-8-12-7-13(6-10(2)14(12)15)21(18,19)17-11(3)9-20-4/h6-7,11,16-17H,5,8-9H2,1-4H3.
What are the key properties of 3-(ethylaminomethyl)-4-fluoro-5-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide?
3-(ethylaminomethyl)-4-fluoro-5-methyl-N-(1-methylsulfanylpropan-2-yl)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-(ethylaminomethyl)-4-fluoro-5-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide is sourced from PubChem (CID 106079573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).