3-amino-N-(3,3-dimethylbutan-2-yl)-5-fluoro-4-methoxybenzenesulfonamide

C13H21FN2O3S — CID 114626124

IUPAC3-amino-N-(3,3-dimethylbutan-2-yl)-5-fluoro-4-methoxybenzenesulfonamide
SMILESCOc1c(N)cc(S(=O)(=O)NC(C)C(C)(C)C)cc1F
InChIInChI=1S/C13H21FN2O3S/c1-8(13(2,3)4)16-20(17,18)9-6-10(14)12(19-5)11(15)7-9/h6-8,16H,15H2,1-5H3
InChIKeySSGXYDGVTVZYAZ-UHFFFAOYSA-N
MW304.39 g/mol
LogP2.13
Rot. Bonds4

About 3-amino-N-(3,3-dimethylbutan-2-yl)-5-fluoro-4-methoxybenzenesulfonamide

3-amino-N-(3,3-dimethylbutan-2-yl)-5-fluoro-4-methoxybenzenesulfonamide (PubChem CID 114626124) has the molecular formula C13H21FN2O3S and a molecular weight of 304.39 g/mol. Its IUPAC name is 3-amino-N-(3,3-dimethylbutan-2-yl)-5-fluoro-4-methoxybenzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-(3,3-dimethylbutan-2-yl)-5-fluoro-4-methoxybenzenesulfonamide
PubChem CID114626124
Molecular FormulaC13H21FN2O3S
Molecular Weight304.39 g/mol
Exact Mass304.13
IUPAC Name3-amino-N-(3,3-dimethylbutan-2-yl)-5-fluoro-4-methoxybenzenesulfonamide
SMILESCOc1c(N)cc(S(=O)(=O)NC(C)C(C)(C)C)cc1F
InChIInChI=1S/C13H21FN2O3S/c1-8(13(2,3)4)16-20(17,18)9-6-10(14)12(19-5)11(15)7-9/h6-8,16H,15H2,1-5H3
InChIKeySSGXYDGVTVZYAZ-UHFFFAOYSA-N
XLogP2.13
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 52.13
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-5-fluoro-4-methoxy-N-(1-methoxypropan-2-yl)benzenesulfonamide
CID 114624949
3-amino-5-fluoro-N-(4-hydroxybutan-2-yl)-4-methoxybenzenesulfonamide
CID 114626060
3-amino-5-fluoro-4-methoxy-N-(3-methylpentan-3-yl)benzenesulfonamide
CID 106327940
3-amino-5-fluoro-4-methoxy-N-(2-methoxypropyl)benzenesulfonamide
CID 102694383
(3-amino-5-fluoro-4-methoxyphenyl)sulfonylurea
CID 114626312
3-amino-5-fluoro-N-(1-hydroxy-3-methoxypropan-2-yl)-4-methoxybenzenesulfonamide
CID 106181908
3-amino-5-fluoro-4-methoxy-N-[1-(1H-pyrazol-4-yl)ethyl]benzenesulfonamide
CID 106208377
3-amino-N-(4-ethylsulfanylbutan-2-yl)-5-fluoro-4-methoxybenzenesulfonamide
CID 114626282
3-amino-5-fluoro-N-[1-(1H-imidazol-2-yl)ethyl]-4-methoxybenzenesulfonamide
CID 114626240
3-amino-5-chloro-N-(3,3-dimethylbutan-2-yl)-4-methylbenzenesulfonamide
CID 104827361
3-amino-N-(3,3-dimethylbutan-2-yl)-5-fluorobenzenesulfonamide
CID 104827294
3-amino-N-(2-ethylbutyl)-5-fluoro-4-methoxybenzenesulfonamide
CID 114626258

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(3,3-dimethylbutan-2-yl)-5-fluoro-4-methoxybenzenesulfonamide?
The IUPAC name of 3-amino-N-(3,3-dimethylbutan-2-yl)-5-fluoro-4-methoxybenzenesulfonamide (CID 114626124) is 3-amino-N-(3,3-dimethylbutan-2-yl)-5-fluoro-4-methoxybenzenesulfonamide.
What is the SMILES notation for 3-amino-N-(3,3-dimethylbutan-2-yl)-5-fluoro-4-methoxybenzenesulfonamide?
The canonical SMILES for 3-amino-N-(3,3-dimethylbutan-2-yl)-5-fluoro-4-methoxybenzenesulfonamide is COc1c(N)cc(S(=O)(=O)NC(C)C(C)(C)C)cc1F.
What is the InChIKey of 3-amino-N-(3,3-dimethylbutan-2-yl)-5-fluoro-4-methoxybenzenesulfonamide?
The InChIKey is SSGXYDGVTVZYAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FN2O3S/c1-8(13(2,3)4)16-20(17,18)9-6-10(14)12(19-5)11(15)7-9/h6-8,16H,15H2,1-5H3.
What are the key properties of 3-amino-N-(3,3-dimethylbutan-2-yl)-5-fluoro-4-methoxybenzenesulfonamide?
3-amino-N-(3,3-dimethylbutan-2-yl)-5-fluoro-4-methoxybenzenesulfonamide has a molecular weight of 304.39 g/mol, XLogP of 2.13, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(3,3-dimethylbutan-2-yl)-5-fluoro-4-methoxybenzenesulfonamide is sourced from PubChem (CID 114626124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).