3-(ethylaminomethyl)-4-fluoro-N-hexan-3-ylbenzenesulfonamide

C15H25FN2O2S — CID 106055487

IUPAC3-(ethylaminomethyl)-4-fluoro-N-hexan-3-ylbenzenesulfonamide
SMILESCCCC(CC)NS(=O)(=O)c1ccc(F)c(CNCC)c1
InChIInChI=1S/C15H25FN2O2S/c1-4-7-13(5-2)18-21(19,20)14-8-9-15(16)12(10-14)11-17-6-3/h8-10,13,17-18H,4-7,11H2,1-3H3
InChIKeyWWMRLOUURRVGJV-UHFFFAOYSA-N
MW316.44 g/mol
LogP2.79
Rot. Bonds9

About 3-(ethylaminomethyl)-4-fluoro-N-hexan-3-ylbenzenesulfonamide

3-(ethylaminomethyl)-4-fluoro-N-hexan-3-ylbenzenesulfonamide (PubChem CID 106055487) has the molecular formula C15H25FN2O2S and a molecular weight of 316.44 g/mol. Its IUPAC name is 3-(ethylaminomethyl)-4-fluoro-N-hexan-3-ylbenzenesulfonamide.

Molecular Properties

Compound Name3-(ethylaminomethyl)-4-fluoro-N-hexan-3-ylbenzenesulfonamide
PubChem CID106055487
Molecular FormulaC15H25FN2O2S
Molecular Weight316.44 g/mol
Exact Mass316.16
IUPAC Name3-(ethylaminomethyl)-4-fluoro-N-hexan-3-ylbenzenesulfonamide
SMILESCCCC(CC)NS(=O)(=O)c1ccc(F)c(CNCC)c1
InChIInChI=1S/C15H25FN2O2S/c1-4-7-13(5-2)18-21(19,20)14-8-9-15(16)12(10-14)11-17-6-3/h8-10,13,17-18H,4-7,11H2,1-3H3
InChIKeyWWMRLOUURRVGJV-UHFFFAOYSA-N
XLogP2.79
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-fluoro-3-(hydroxymethyl)-N-pentan-3-ylbenzenesulfonamide
CID 114132220
4-fluoro-3-(hydroxymethyl)-N-octan-4-ylbenzenesulfonamide
CID 106022413
4-fluoro-N-pentan-2-yl-3-[(propan-2-ylamino)methyl]benzenesulfonamide
CID 106046579
3-(ethylaminomethyl)-4-fluoro-N-(3-methylcyclopentyl)benzenesulfonamide
CID 114551938
4-fluoro-N-(1-methylsulfanylpropan-2-yl)-3-(propylaminomethyl)benzenesulfonamide
CID 106079623
3-(ethylaminomethyl)-N-(1-methoxybutan-2-yl)-4-methylbenzenesulfonamide
CID 106068281
3-(ethylaminomethyl)-4-fluoro-N-(2-methylsulfanylpropyl)benzenesulfonamide
CID 106077953
4-bromo-3-fluoro-N-heptan-4-ylbenzenesulfonamide
CID 130254293
4-fluoro-N-hexan-3-yl-3-methyl-5-(methylaminomethyl)benzenesulfonamide
CID 106055480
3-(ethylaminomethyl)-4-fluoro-N-(oxolan-3-yl)benzenesulfonamide
CID 106072571
4-(2,4-difluorophenyl)-3-fluoro-N-heptan-4-ylbenzenesulfonamide
CID 130254013
N-heptan-4-yl-4-(2,4,5-trifluorophenyl)benzenesulfonamide
CID 166804772

Frequently Asked Questions

What is the IUPAC name of 3-(ethylaminomethyl)-4-fluoro-N-hexan-3-ylbenzenesulfonamide?
The IUPAC name of 3-(ethylaminomethyl)-4-fluoro-N-hexan-3-ylbenzenesulfonamide (CID 106055487) is 3-(ethylaminomethyl)-4-fluoro-N-hexan-3-ylbenzenesulfonamide.
What is the SMILES notation for 3-(ethylaminomethyl)-4-fluoro-N-hexan-3-ylbenzenesulfonamide?
The canonical SMILES for 3-(ethylaminomethyl)-4-fluoro-N-hexan-3-ylbenzenesulfonamide is CCCC(CC)NS(=O)(=O)c1ccc(F)c(CNCC)c1.
What is the InChIKey of 3-(ethylaminomethyl)-4-fluoro-N-hexan-3-ylbenzenesulfonamide?
The InChIKey is WWMRLOUURRVGJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25FN2O2S/c1-4-7-13(5-2)18-21(19,20)14-8-9-15(16)12(10-14)11-17-6-3/h8-10,13,17-18H,4-7,11H2,1-3H3.
What are the key properties of 3-(ethylaminomethyl)-4-fluoro-N-hexan-3-ylbenzenesulfonamide?
3-(ethylaminomethyl)-4-fluoro-N-hexan-3-ylbenzenesulfonamide has a molecular weight of 316.44 g/mol, XLogP of 2.79, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethylaminomethyl)-4-fluoro-N-hexan-3-ylbenzenesulfonamide is sourced from PubChem (CID 106055487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).