3-(ethylaminomethyl)-4-fluoro-5-methyl-N-propylbenzenesulfonamide

C13H21FN2O2S — CID 81435112

IUPAC3-(ethylaminomethyl)-4-fluoro-5-methyl-N-propylbenzenesulfonamide
SMILESCCCNS(=O)(=O)c1cc(C)c(F)c(CNCC)c1
InChIInChI=1S/C13H21FN2O2S/c1-4-6-16-19(17,18)12-7-10(3)13(14)11(8-12)9-15-5-2/h7-8,15-16H,4-6,9H2,1-3H3
InChIKeyWKQXXYAITMBBAK-UHFFFAOYSA-N
MW288.39 g/mol
LogP1.93
Rot. Bonds7

About 3-(ethylaminomethyl)-4-fluoro-5-methyl-N-propylbenzenesulfonamide

3-(ethylaminomethyl)-4-fluoro-5-methyl-N-propylbenzenesulfonamide (PubChem CID 81435112) has the molecular formula C13H21FN2O2S and a molecular weight of 288.39 g/mol. Its IUPAC name is 3-(ethylaminomethyl)-4-fluoro-5-methyl-N-propylbenzenesulfonamide.

Molecular Properties

Compound Name3-(ethylaminomethyl)-4-fluoro-5-methyl-N-propylbenzenesulfonamide
PubChem CID81435112
Molecular FormulaC13H21FN2O2S
Molecular Weight288.39 g/mol
Exact Mass288.13
IUPAC Name3-(ethylaminomethyl)-4-fluoro-5-methyl-N-propylbenzenesulfonamide
SMILESCCCNS(=O)(=O)c1cc(C)c(F)c(CNCC)c1
InChIInChI=1S/C13H21FN2O2S/c1-4-6-16-19(17,18)12-7-10(3)13(14)11(8-12)9-15-5-2/h7-8,15-16H,4-6,9H2,1-3H3
InChIKeyWKQXXYAITMBBAK-UHFFFAOYSA-N
XLogP1.93
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-fluoro-3-methyl-N-propyl-5-(propylaminomethyl)benzenesulfonamide
CID 81435327
4-chloro-3-(ethylaminomethyl)-5-fluoro-N-propylbenzenesulfonamide
CID 81457570
N-butyl-4-fluoro-3-(hydroxymethyl)-5-methylbenzenesulfonamide
CID 81434541
3-(ethylaminomethyl)-4-fluoro-5-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 106079573
4-fluoro-3-methyl-5-(methylaminomethyl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide
CID 81428139
4-fluoro-3-methyl-5-(methylaminomethyl)-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 106077620
3-(ethylaminomethyl)-4-methyl-N-(3-methylbutyl)benzenesulfonamide
CID 106059124
5-(ethylaminomethyl)-2,3-difluoro-N-propylbenzenesulfonamide
CID 105120027
3-[(3-amino-4-fluoro-5-methylphenyl)sulfonylamino]-N-propylpropanamide
CID 115421509
4-fluoro-N-hexan-3-yl-3-methyl-5-(methylaminomethyl)benzenesulfonamide
CID 106055480
3-[(cyclopropylamino)methyl]-4-fluoro-5-methyl-N-(2-methylpropyl)benzenesulfonamide
CID 81427917
4-fluoro-3-methyl-N-[2-(propylamino)ethyl]benzenesulfonamide
CID 120715824

Frequently Asked Questions

What is the IUPAC name of 3-(ethylaminomethyl)-4-fluoro-5-methyl-N-propylbenzenesulfonamide?
The IUPAC name of 3-(ethylaminomethyl)-4-fluoro-5-methyl-N-propylbenzenesulfonamide (CID 81435112) is 3-(ethylaminomethyl)-4-fluoro-5-methyl-N-propylbenzenesulfonamide.
What is the SMILES notation for 3-(ethylaminomethyl)-4-fluoro-5-methyl-N-propylbenzenesulfonamide?
The canonical SMILES for 3-(ethylaminomethyl)-4-fluoro-5-methyl-N-propylbenzenesulfonamide is CCCNS(=O)(=O)c1cc(C)c(F)c(CNCC)c1.
What is the InChIKey of 3-(ethylaminomethyl)-4-fluoro-5-methyl-N-propylbenzenesulfonamide?
The InChIKey is WKQXXYAITMBBAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FN2O2S/c1-4-6-16-19(17,18)12-7-10(3)13(14)11(8-12)9-15-5-2/h7-8,15-16H,4-6,9H2,1-3H3.
What are the key properties of 3-(ethylaminomethyl)-4-fluoro-5-methyl-N-propylbenzenesulfonamide?
3-(ethylaminomethyl)-4-fluoro-5-methyl-N-propylbenzenesulfonamide has a molecular weight of 288.39 g/mol, XLogP of 1.93, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethylaminomethyl)-4-fluoro-5-methyl-N-propylbenzenesulfonamide is sourced from PubChem (CID 81435112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).