3-(aminomethyl)-4-fluoro-N-(2-methoxyethyl)-N-propan-2-ylbenzenesulfonamide

C13H21FN2O3S — CID 82948850

IUPAC3-(aminomethyl)-4-fluoro-N-(2-methoxyethyl)-N-propan-2-ylbenzenesulfonamide
SMILESCOCCN(C(C)C)S(=O)(=O)c1ccc(F)c(CN)c1
InChIInChI=1S/C13H21FN2O3S/c1-10(2)16(6-7-19-3)20(17,18)12-4-5-13(14)11(8-12)9-15/h4-5,8,10H,6-7,9,15H2,1-3H3
InChIKeyNSKXXAUHEQNJIC-UHFFFAOYSA-N
MW304.39 g/mol
LogP1.33
Rot. Bonds7

About 3-(aminomethyl)-4-fluoro-N-(2-methoxyethyl)-N-propan-2-ylbenzenesulfonamide

3-(aminomethyl)-4-fluoro-N-(2-methoxyethyl)-N-propan-2-ylbenzenesulfonamide (PubChem CID 82948850) has the molecular formula C13H21FN2O3S and a molecular weight of 304.39 g/mol. Its IUPAC name is 3-(aminomethyl)-4-fluoro-N-(2-methoxyethyl)-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name3-(aminomethyl)-4-fluoro-N-(2-methoxyethyl)-N-propan-2-ylbenzenesulfonamide
PubChem CID82948850
Molecular FormulaC13H21FN2O3S
Molecular Weight304.39 g/mol
Exact Mass304.13
IUPAC Name3-(aminomethyl)-4-fluoro-N-(2-methoxyethyl)-N-propan-2-ylbenzenesulfonamide
SMILESCOCCN(C(C)C)S(=O)(=O)c1ccc(F)c(CN)c1
InChIInChI=1S/C13H21FN2O3S/c1-10(2)16(6-7-19-3)20(17,18)12-4-5-13(14)11(8-12)9-15/h4-5,8,10H,6-7,9,15H2,1-3H3
InChIKeyNSKXXAUHEQNJIC-UHFFFAOYSA-N
XLogP1.33
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(aminomethyl)-4-fluoro-N,N-bis(2-methoxyethyl)benzenesulfonamide
CID 63288206
3-(chloromethyl)-4-ethyl-N-(2-methoxyethyl)-N-propan-2-ylbenzenesulfonamide
CID 82943175
4-chloro-3-(chloromethyl)-5-fluoro-N-(2-methoxyethyl)-N-propan-2-ylbenzenesulfonamide
CID 82944052
3-(aminomethyl)-4-fluoro-N-(2-hydroxyethyl)-N-pentan-3-ylbenzenesulfonamide
CID 63288634
3-amino-N-(2-methoxyethyl)-N-propan-2-ylbenzenesulfonamide
CID 82948814
2-(aminomethyl)-N-(2-methoxyethyl)-N-propan-2-ylbenzenesulfonamide
CID 82948468
3-(aminomethyl)-4-fluoro-N-(2-methoxyethyl)benzenesulfonamide
CID 28716684
3-(aminomethyl)-4-fluoro-N-methyl-N-propylbenzenesulfonamide
CID 63287989
3-bromo-N-(2-methoxyethyl)-N-propan-2-ylbenzenesulfonamide
CID 82959752
3-(chloromethyl)-N-(2-methoxyethyl)-N-propan-2-ylbenzenesulfonamide
CID 82965253
3-(aminomethyl)-N-butyl-N-ethyl-4-fluorobenzenesulfonamide
CID 63288066
3-(aminomethyl)-4-fluoro-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 112667293

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-4-fluoro-N-(2-methoxyethyl)-N-propan-2-ylbenzenesulfonamide?
The IUPAC name of 3-(aminomethyl)-4-fluoro-N-(2-methoxyethyl)-N-propan-2-ylbenzenesulfonamide (CID 82948850) is 3-(aminomethyl)-4-fluoro-N-(2-methoxyethyl)-N-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for 3-(aminomethyl)-4-fluoro-N-(2-methoxyethyl)-N-propan-2-ylbenzenesulfonamide?
The canonical SMILES for 3-(aminomethyl)-4-fluoro-N-(2-methoxyethyl)-N-propan-2-ylbenzenesulfonamide is COCCN(C(C)C)S(=O)(=O)c1ccc(F)c(CN)c1.
What is the InChIKey of 3-(aminomethyl)-4-fluoro-N-(2-methoxyethyl)-N-propan-2-ylbenzenesulfonamide?
The InChIKey is NSKXXAUHEQNJIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FN2O3S/c1-10(2)16(6-7-19-3)20(17,18)12-4-5-13(14)11(8-12)9-15/h4-5,8,10H,6-7,9,15H2,1-3H3.
What are the key properties of 3-(aminomethyl)-4-fluoro-N-(2-methoxyethyl)-N-propan-2-ylbenzenesulfonamide?
3-(aminomethyl)-4-fluoro-N-(2-methoxyethyl)-N-propan-2-ylbenzenesulfonamide has a molecular weight of 304.39 g/mol, XLogP of 1.33, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-4-fluoro-N-(2-methoxyethyl)-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 82948850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).