3-(aminomethyl)-4-fluoro-N,N-bis(2-methoxyethyl)benzenesulfonamide

C13H21FN2O4S — CID 63288206

IUPAC3-(aminomethyl)-4-fluoro-N,N-bis(2-methoxyethyl)benzenesulfonamide
SMILESCOCCN(CCOC)S(=O)(=O)c1ccc(F)c(CN)c1
InChIInChI=1S/C13H21FN2O4S/c1-19-7-5-16(6-8-20-2)21(17,18)12-3-4-13(14)11(9-12)10-15/h3-4,9H,5-8,10,15H2,1-2H3
InChIKeyPRXKUHVCHUYBAA-UHFFFAOYSA-N
MW320.39 g/mol
LogP0.57
Rot. Bonds9

About 3-(aminomethyl)-4-fluoro-N,N-bis(2-methoxyethyl)benzenesulfonamide

3-(aminomethyl)-4-fluoro-N,N-bis(2-methoxyethyl)benzenesulfonamide (PubChem CID 63288206) has the molecular formula C13H21FN2O4S and a molecular weight of 320.39 g/mol. Its IUPAC name is 3-(aminomethyl)-4-fluoro-N,N-bis(2-methoxyethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-(aminomethyl)-4-fluoro-N,N-bis(2-methoxyethyl)benzenesulfonamide
PubChem CID63288206
Molecular FormulaC13H21FN2O4S
Molecular Weight320.39 g/mol
Exact Mass320.12
IUPAC Name3-(aminomethyl)-4-fluoro-N,N-bis(2-methoxyethyl)benzenesulfonamide
SMILESCOCCN(CCOC)S(=O)(=O)c1ccc(F)c(CN)c1
InChIInChI=1S/C13H21FN2O4S/c1-19-7-5-16(6-8-20-2)21(17,18)12-3-4-13(14)11(9-12)10-15/h3-4,9H,5-8,10,15H2,1-2H3
InChIKeyPRXKUHVCHUYBAA-UHFFFAOYSA-N
XLogP0.57
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-4-fluoro-N,N-bis(2-methoxyethyl)benzenesulfonamide?
The IUPAC name of 3-(aminomethyl)-4-fluoro-N,N-bis(2-methoxyethyl)benzenesulfonamide (CID 63288206) is 3-(aminomethyl)-4-fluoro-N,N-bis(2-methoxyethyl)benzenesulfonamide.
What is the SMILES notation for 3-(aminomethyl)-4-fluoro-N,N-bis(2-methoxyethyl)benzenesulfonamide?
The canonical SMILES for 3-(aminomethyl)-4-fluoro-N,N-bis(2-methoxyethyl)benzenesulfonamide is COCCN(CCOC)S(=O)(=O)c1ccc(F)c(CN)c1.
What is the InChIKey of 3-(aminomethyl)-4-fluoro-N,N-bis(2-methoxyethyl)benzenesulfonamide?
The InChIKey is PRXKUHVCHUYBAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FN2O4S/c1-19-7-5-16(6-8-20-2)21(17,18)12-3-4-13(14)11(9-12)10-15/h3-4,9H,5-8,10,15H2,1-2H3.
What are the key properties of 3-(aminomethyl)-4-fluoro-N,N-bis(2-methoxyethyl)benzenesulfonamide?
3-(aminomethyl)-4-fluoro-N,N-bis(2-methoxyethyl)benzenesulfonamide has a molecular weight of 320.39 g/mol, XLogP of 0.57, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-4-fluoro-N,N-bis(2-methoxyethyl)benzenesulfonamide is sourced from PubChem (CID 63288206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).