3-fluoro-4-[(2-hydroxy-2,4-dimethylpentyl)amino]benzenesulfonamide

C13H21FN2O3S — CID 66180002

IUPAC3-fluoro-4-[(2-hydroxy-2,4-dimethylpentyl)amino]benzenesulfonamide
SMILESCC(C)CC(C)(O)CNc1ccc(S(N)(=O)=O)cc1F
InChIInChI=1S/C13H21FN2O3S/c1-9(2)7-13(3,17)8-16-12-5-4-10(6-11(12)14)20(15,18)19/h4-6,9,16-17H,7-8H2,1-3H3,(H2,15,18,19)
InChIKeyGZTBODBVTQHWOE-UHFFFAOYSA-N
MW304.39 g/mol
LogP1.68
Rot. Bonds6

About 3-fluoro-4-[(2-hydroxy-2,4-dimethylpentyl)amino]benzenesulfonamide

3-fluoro-4-[(2-hydroxy-2,4-dimethylpentyl)amino]benzenesulfonamide (PubChem CID 66180002) has the molecular formula C13H21FN2O3S and a molecular weight of 304.39 g/mol. Its IUPAC name is 3-fluoro-4-[(2-hydroxy-2,4-dimethylpentyl)amino]benzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-4-[(2-hydroxy-2,4-dimethylpentyl)amino]benzenesulfonamide
PubChem CID66180002
Molecular FormulaC13H21FN2O3S
Molecular Weight304.39 g/mol
Exact Mass304.13
IUPAC Name3-fluoro-4-[(2-hydroxy-2,4-dimethylpentyl)amino]benzenesulfonamide
SMILESCC(C)CC(C)(O)CNc1ccc(S(N)(=O)=O)cc1F
InChIInChI=1S/C13H21FN2O3S/c1-9(2)7-13(3,17)8-16-12-5-4-10(6-11(12)14)20(15,18)19/h4-6,9,16-17H,7-8H2,1-3H3,(H2,15,18,19)
InChIKeyGZTBODBVTQHWOE-UHFFFAOYSA-N
XLogP1.68
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]-3-fluorobenzenesulfonamide
CID 106145750
4-[(2-amino-2-methylpropyl)amino]-3-fluorobenzenesulfonamide
CID 115303754
4-(2,3-dimethylbutylamino)-3-fluorobenzenesulfonamide
CID 64599794
3-fluoro-4-[(2-hydroxy-2,4-dimethylpentyl)amino]benzonitrile
CID 66180391
4-[(3-ethyl-2-hydroxypentyl)amino]-3-fluorobenzenesulfonamide
CID 106287531
N-(2-fluoro-4-sulfamoylphenyl)-3,3-dimethylbutanamide
CID 43246651
3-fluoro-4-(propylamino)benzenesulfonamide
CID 60713095
3-amino-4-[(2-hydroxy-2-methylpentyl)amino]benzenesulfonamide
CID 106290169
3-amino-5-[(2-hydroxy-2,4-dimethylpentyl)amino]benzenesulfonamide
CID 66178938
N-(2-fluoro-4-sulfamoylphenyl)-3,4,4-trimethylpentanamide
CID 63821086
3-fluoro-4-(2-phenylpropylamino)benzenesulfonamide
CID 115576985
3-fluoro-4-(4-hydroxybutylamino)benzenesulfonamide
CID 106842759

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(2-hydroxy-2,4-dimethylpentyl)amino]benzenesulfonamide?
The IUPAC name of 3-fluoro-4-[(2-hydroxy-2,4-dimethylpentyl)amino]benzenesulfonamide (CID 66180002) is 3-fluoro-4-[(2-hydroxy-2,4-dimethylpentyl)amino]benzenesulfonamide.
What is the SMILES notation for 3-fluoro-4-[(2-hydroxy-2,4-dimethylpentyl)amino]benzenesulfonamide?
The canonical SMILES for 3-fluoro-4-[(2-hydroxy-2,4-dimethylpentyl)amino]benzenesulfonamide is CC(C)CC(C)(O)CNc1ccc(S(N)(=O)=O)cc1F.
What is the InChIKey of 3-fluoro-4-[(2-hydroxy-2,4-dimethylpentyl)amino]benzenesulfonamide?
The InChIKey is GZTBODBVTQHWOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FN2O3S/c1-9(2)7-13(3,17)8-16-12-5-4-10(6-11(12)14)20(15,18)19/h4-6,9,16-17H,7-8H2,1-3H3,(H2,15,18,19).
What are the key properties of 3-fluoro-4-[(2-hydroxy-2,4-dimethylpentyl)amino]benzenesulfonamide?
3-fluoro-4-[(2-hydroxy-2,4-dimethylpentyl)amino]benzenesulfonamide has a molecular weight of 304.39 g/mol, XLogP of 1.68, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(2-hydroxy-2,4-dimethylpentyl)amino]benzenesulfonamide is sourced from PubChem (CID 66180002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).