5-amino-3-fluoro-N-(3-hydroxy-4-methoxybutyl)-2-methylbenzenesulfonamide

C12H19FN2O4S — CID 106242638

IUPAC5-amino-3-fluoro-N-(3-hydroxy-4-methoxybutyl)-2-methylbenzenesulfonamide
SMILESCOCC(O)CCNS(=O)(=O)c1cc(N)cc(F)c1C
InChIInChI=1S/C12H19FN2O4S/c1-8-11(13)5-9(14)6-12(8)20(17,18)15-4-3-10(16)7-19-2/h5-6,10,15-16H,3-4,7,14H2,1-2H3
InChIKeyOQXPHOWIXYTFIN-UHFFFAOYSA-N
MW306.36 g/mol
LogP0.39
Rot. Bonds7

About 5-amino-3-fluoro-N-(3-hydroxy-4-methoxybutyl)-2-methylbenzenesulfonamide

5-amino-3-fluoro-N-(3-hydroxy-4-methoxybutyl)-2-methylbenzenesulfonamide (PubChem CID 106242638) has the molecular formula C12H19FN2O4S and a molecular weight of 306.36 g/mol. Its IUPAC name is 5-amino-3-fluoro-N-(3-hydroxy-4-methoxybutyl)-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-amino-3-fluoro-N-(3-hydroxy-4-methoxybutyl)-2-methylbenzenesulfonamide
PubChem CID106242638
Molecular FormulaC12H19FN2O4S
Molecular Weight306.36 g/mol
Exact Mass306.10
IUPAC Name5-amino-3-fluoro-N-(3-hydroxy-4-methoxybutyl)-2-methylbenzenesulfonamide
SMILESCOCC(O)CCNS(=O)(=O)c1cc(N)cc(F)c1C
InChIInChI=1S/C12H19FN2O4S/c1-8-11(13)5-9(14)6-12(8)20(17,18)15-4-3-10(16)7-19-2/h5-6,10,15-16H,3-4,7,14H2,1-2H3
InChIKeyOQXPHOWIXYTFIN-UHFFFAOYSA-N
XLogP0.39
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 50.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-amino-3-fluoro-2-methylphenyl)sulfonylamino]ethyl carbamate
CID 83202378
3-amino-2,4-difluoro-N-(3-hydroxy-4-methoxybutyl)benzenesulfonamide
CID 106242536
5-amino-3-fluoro-2-methyl-N-propylbenzenesulfonamide
CID 79896105
5-amino-N-(3-hydroxy-4-methoxybutyl)-2-methoxybenzenesulfonamide
CID 106242625
4-amino-2-[(3-hydroxy-4-methoxybutyl)sulfamoyl]benzoic acid
CID 106242617
4-[(5-amino-3-fluoro-2-methylphenyl)sulfonylamino]butanamide
CID 79897336
4-fluoro-N-(3-hydroxy-4-methoxybutyl)-2,6-dimethylbenzenesulfonamide
CID 106150803
N-(3-hydroxy-4-methoxybutyl)-2,4-dimethylbenzenesulfonamide
CID 103875907
ethyl 4-[(5-amino-3-fluoro-2-methylphenyl)sulfonylamino]butanoate
CID 79901838
5-amino-N-but-3-ynyl-3-fluoro-2-methylbenzenesulfonamide
CID 79896670
5-amino-2-[(3-hydroxy-4-methoxybutyl)sulfamoyl]benzoic acid
CID 106242569
5-amino-N-[3-(dimethylamino)propyl]-3-fluoro-2-methylbenzenesulfonamide
CID 79896277

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-fluoro-N-(3-hydroxy-4-methoxybutyl)-2-methylbenzenesulfonamide?
The IUPAC name of 5-amino-3-fluoro-N-(3-hydroxy-4-methoxybutyl)-2-methylbenzenesulfonamide (CID 106242638) is 5-amino-3-fluoro-N-(3-hydroxy-4-methoxybutyl)-2-methylbenzenesulfonamide.
What is the SMILES notation for 5-amino-3-fluoro-N-(3-hydroxy-4-methoxybutyl)-2-methylbenzenesulfonamide?
The canonical SMILES for 5-amino-3-fluoro-N-(3-hydroxy-4-methoxybutyl)-2-methylbenzenesulfonamide is COCC(O)CCNS(=O)(=O)c1cc(N)cc(F)c1C.
What is the InChIKey of 5-amino-3-fluoro-N-(3-hydroxy-4-methoxybutyl)-2-methylbenzenesulfonamide?
The InChIKey is OQXPHOWIXYTFIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19FN2O4S/c1-8-11(13)5-9(14)6-12(8)20(17,18)15-4-3-10(16)7-19-2/h5-6,10,15-16H,3-4,7,14H2,1-2H3.
What are the key properties of 5-amino-3-fluoro-N-(3-hydroxy-4-methoxybutyl)-2-methylbenzenesulfonamide?
5-amino-3-fluoro-N-(3-hydroxy-4-methoxybutyl)-2-methylbenzenesulfonamide has a molecular weight of 306.36 g/mol, XLogP of 0.39, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-fluoro-N-(3-hydroxy-4-methoxybutyl)-2-methylbenzenesulfonamide is sourced from PubChem (CID 106242638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).