3-amino-4-fluoro-N-(2-hydroxypropyl)-N,2,6-trimethylbenzenesulfonamide

C12H19FN2O3S — CID 107325795

IUPAC3-amino-4-fluoro-N-(2-hydroxypropyl)-N,2,6-trimethylbenzenesulfonamide
SMILESCc1cc(F)c(N)c(C)c1S(=O)(=O)N(C)CC(C)O
InChIInChI=1S/C12H19FN2O3S/c1-7-5-10(13)11(14)9(3)12(7)19(17,18)15(4)6-8(2)16/h5,8,16H,6,14H2,1-4H3
InChIKeyOQMUFWQRGIKSHL-UHFFFAOYSA-N
MW290.36 g/mol
LogP1.03
Rot. Bonds4

About 3-amino-4-fluoro-N-(2-hydroxypropyl)-N,2,6-trimethylbenzenesulfonamide

3-amino-4-fluoro-N-(2-hydroxypropyl)-N,2,6-trimethylbenzenesulfonamide (PubChem CID 107325795) has the molecular formula C12H19FN2O3S and a molecular weight of 290.36 g/mol. Its IUPAC name is 3-amino-4-fluoro-N-(2-hydroxypropyl)-N,2,6-trimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-fluoro-N-(2-hydroxypropyl)-N,2,6-trimethylbenzenesulfonamide
PubChem CID107325795
Molecular FormulaC12H19FN2O3S
Molecular Weight290.36 g/mol
Exact Mass290.11
IUPAC Name3-amino-4-fluoro-N-(2-hydroxypropyl)-N,2,6-trimethylbenzenesulfonamide
SMILESCc1cc(F)c(N)c(C)c1S(=O)(=O)N(C)CC(C)O
InChIInChI=1S/C12H19FN2O3S/c1-7-5-10(13)11(14)9(3)12(7)19(17,18)15(4)6-8(2)16/h5,8,16H,6,14H2,1-4H3
InChIKeyOQMUFWQRGIKSHL-UHFFFAOYSA-N
XLogP1.03
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-(2,2-difluoroethyl)-4-fluoro-N,2,6-trimethylbenzenesulfonamide
CID 107326195
3-amino-4-fluoro-N-(5-hydroxypentyl)-N,2,6-trimethylbenzenesulfonamide
CID 107326329
3-amino-4-fluoro-N-(2-hydroxyethyl)-2,6-dimethyl-N-propan-2-ylbenzenesulfonamide
CID 107325659
3-amino-N-(3,3-dimethylbutan-2-yl)-4-fluoro-N,2,6-trimethylbenzenesulfonamide
CID 107325691
3-amino-N-butan-2-yl-N-ethyl-4-fluoro-2,6-dimethylbenzenesulfonamide
CID 107325603
3-amino-4-fluoro-N-[(2R)-2-hydroxypropyl]-2,6-dimethylbenzenesulfonamide
CID 107326349
2-fluoro-N-(2-hydroxypropyl)-N,4-dimethylbenzenesulfonamide
CID 118740633
2-amino-N-(2-hydroxypropyl)-N,6-dimethylbenzenesulfonamide
CID 62335547
3-amino-N-cyclobutyl-4-fluoro-N,2,6-trimethylbenzenesulfonamide
CID 107326206
3-amino-4-fluoro-N-(2-hydroxypropyl)-N-methylbenzenesulfonamide
CID 55061064
3-amino-N-cyclohexyl-4-fluoro-N,2,6-trimethylbenzenesulfonamide
CID 107325531
2-amino-N-(2-hydroxypropyl)-N,4-dimethylbenzenesulfonamide
CID 62333869

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-fluoro-N-(2-hydroxypropyl)-N,2,6-trimethylbenzenesulfonamide?
The IUPAC name of 3-amino-4-fluoro-N-(2-hydroxypropyl)-N,2,6-trimethylbenzenesulfonamide (CID 107325795) is 3-amino-4-fluoro-N-(2-hydroxypropyl)-N,2,6-trimethylbenzenesulfonamide.
What is the SMILES notation for 3-amino-4-fluoro-N-(2-hydroxypropyl)-N,2,6-trimethylbenzenesulfonamide?
The canonical SMILES for 3-amino-4-fluoro-N-(2-hydroxypropyl)-N,2,6-trimethylbenzenesulfonamide is Cc1cc(F)c(N)c(C)c1S(=O)(=O)N(C)CC(C)O.
What is the InChIKey of 3-amino-4-fluoro-N-(2-hydroxypropyl)-N,2,6-trimethylbenzenesulfonamide?
The InChIKey is OQMUFWQRGIKSHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19FN2O3S/c1-7-5-10(13)11(14)9(3)12(7)19(17,18)15(4)6-8(2)16/h5,8,16H,6,14H2,1-4H3.
What are the key properties of 3-amino-4-fluoro-N-(2-hydroxypropyl)-N,2,6-trimethylbenzenesulfonamide?
3-amino-4-fluoro-N-(2-hydroxypropyl)-N,2,6-trimethylbenzenesulfonamide has a molecular weight of 290.36 g/mol, XLogP of 1.03, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-fluoro-N-(2-hydroxypropyl)-N,2,6-trimethylbenzenesulfonamide is sourced from PubChem (CID 107325795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).