3-amino-4-fluoro-N-(2-hydroxy-3-methoxypropyl)-N-methylbenzenesulfonamide

C11H17FN2O4S — CID 54993654

IUPAC3-amino-4-fluoro-N-(2-hydroxy-3-methoxypropyl)-N-methylbenzenesulfonamide
SMILESCOCC(O)CN(C)S(=O)(=O)c1ccc(F)c(N)c1
InChIInChI=1S/C11H17FN2O4S/c1-14(6-8(15)7-18-2)19(16,17)9-3-4-10(12)11(13)5-9/h3-5,8,15H,6-7,13H2,1-2H3
InChIKeyAVELFBVQEVUNGZ-UHFFFAOYSA-N
MW292.33 g/mol
LogP0.04
Rot. Bonds6

About 3-amino-4-fluoro-N-(2-hydroxy-3-methoxypropyl)-N-methylbenzenesulfonamide

3-amino-4-fluoro-N-(2-hydroxy-3-methoxypropyl)-N-methylbenzenesulfonamide (PubChem CID 54993654) has the molecular formula C11H17FN2O4S and a molecular weight of 292.33 g/mol. Its IUPAC name is 3-amino-4-fluoro-N-(2-hydroxy-3-methoxypropyl)-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-fluoro-N-(2-hydroxy-3-methoxypropyl)-N-methylbenzenesulfonamide
PubChem CID54993654
Molecular FormulaC11H17FN2O4S
Molecular Weight292.33 g/mol
Exact Mass292.09
IUPAC Name3-amino-4-fluoro-N-(2-hydroxy-3-methoxypropyl)-N-methylbenzenesulfonamide
SMILESCOCC(O)CN(C)S(=O)(=O)c1ccc(F)c(N)c1
InChIInChI=1S/C11H17FN2O4S/c1-14(6-8(15)7-18-2)19(16,17)9-3-4-10(12)11(13)5-9/h3-5,8,15H,6-7,13H2,1-2H3
InChIKeyAVELFBVQEVUNGZ-UHFFFAOYSA-N
XLogP0.04
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-fluoro-N-(2-hydroxy-3-methoxypropyl)-N-methylbenzenesulfonamide?
The IUPAC name of 3-amino-4-fluoro-N-(2-hydroxy-3-methoxypropyl)-N-methylbenzenesulfonamide (CID 54993654) is 3-amino-4-fluoro-N-(2-hydroxy-3-methoxypropyl)-N-methylbenzenesulfonamide.
What is the SMILES notation for 3-amino-4-fluoro-N-(2-hydroxy-3-methoxypropyl)-N-methylbenzenesulfonamide?
The canonical SMILES for 3-amino-4-fluoro-N-(2-hydroxy-3-methoxypropyl)-N-methylbenzenesulfonamide is COCC(O)CN(C)S(=O)(=O)c1ccc(F)c(N)c1.
What is the InChIKey of 3-amino-4-fluoro-N-(2-hydroxy-3-methoxypropyl)-N-methylbenzenesulfonamide?
The InChIKey is AVELFBVQEVUNGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17FN2O4S/c1-14(6-8(15)7-18-2)19(16,17)9-3-4-10(12)11(13)5-9/h3-5,8,15H,6-7,13H2,1-2H3.
What are the key properties of 3-amino-4-fluoro-N-(2-hydroxy-3-methoxypropyl)-N-methylbenzenesulfonamide?
3-amino-4-fluoro-N-(2-hydroxy-3-methoxypropyl)-N-methylbenzenesulfonamide has a molecular weight of 292.33 g/mol, XLogP of 0.04, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-fluoro-N-(2-hydroxy-3-methoxypropyl)-N-methylbenzenesulfonamide is sourced from PubChem (CID 54993654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).