5-amino-2-fluoro-N-(3-hydroxy-2,2-dimethylcyclobutyl)-3-methylbenzenesulfonamide

C13H19FN2O3S — CID 114628410

IUPAC5-amino-2-fluoro-N-(3-hydroxy-2,2-dimethylcyclobutyl)-3-methylbenzenesulfonamide
SMILESCc1cc(N)cc(S(=O)(=O)NC2CC(O)C2(C)C)c1F
InChIInChI=1S/C13H19FN2O3S/c1-7-4-8(15)5-9(12(7)14)20(18,19)16-10-6-11(17)13(10,2)3/h4-5,10-11,16-17H,6,15H2,1-3H3
InChIKeyRTHWAJZFFCAIEI-UHFFFAOYSA-N
MW302.37 g/mol
LogP1.15
Rot. Bonds3

About 5-amino-2-fluoro-N-(3-hydroxy-2,2-dimethylcyclobutyl)-3-methylbenzenesulfonamide

5-amino-2-fluoro-N-(3-hydroxy-2,2-dimethylcyclobutyl)-3-methylbenzenesulfonamide (PubChem CID 114628410) has the molecular formula C13H19FN2O3S and a molecular weight of 302.37 g/mol. Its IUPAC name is 5-amino-2-fluoro-N-(3-hydroxy-2,2-dimethylcyclobutyl)-3-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-amino-2-fluoro-N-(3-hydroxy-2,2-dimethylcyclobutyl)-3-methylbenzenesulfonamide
PubChem CID114628410
Molecular FormulaC13H19FN2O3S
Molecular Weight302.37 g/mol
Exact Mass302.11
IUPAC Name5-amino-2-fluoro-N-(3-hydroxy-2,2-dimethylcyclobutyl)-3-methylbenzenesulfonamide
SMILESCc1cc(N)cc(S(=O)(=O)NC2CC(O)C2(C)C)c1F
InChIInChI=1S/C13H19FN2O3S/c1-7-4-8(15)5-9(12(7)14)20(18,19)16-10-6-11(17)13(10,2)3/h4-5,10-11,16-17H,6,15H2,1-3H3
InChIKeyRTHWAJZFFCAIEI-UHFFFAOYSA-N
XLogP1.15
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-fluoro-5-methyl-N-propan-2-ylbenzenesulfonamide
CID 24270861
3-amino-4-fluoro-N-(2-methoxyethyl)-5-methylbenzenesulfonamide
CID 24270916
3-amino-4-fluoro-N-(1-hydroxy-4-methylpentan-2-yl)benzenesulfonamide
CID 61239729
5-amino-2-fluoro-N-(1-hydroxy-4-methylpentan-2-yl)benzenesulfonamide
CID 61242223
3-amino-5-fluoro-N-(1-hydroxy-4-methylpentan-2-yl)benzenesulfonamide
CID 63322489
5-amino-2-fluoro-N-(1-hydroxybutan-2-yl)-4-methylbenzenesulfonamide
CID 64192234
5-amino-2-fluoro-N-(2-hydroxypropyl)-4-methylbenzenesulfonamide
CID 64192236
5-amino-2-fluoro-N-(1-hydroxypropan-2-yl)-4-methylbenzenesulfonamide
CID 64192421
5-amino-2-fluoro-N-(1-hydroxy-4-methylpentan-2-yl)-4-methylbenzenesulfonamide
CID 64193188
5-amino-2-fluoro-N-(3-hydroxypropyl)-4-methylbenzenesulfonamide
CID 64193368
5-amino-2-fluoro-N-(2-hydroxycyclohexyl)-4-methylbenzenesulfonamide
CID 64193596
5-amino-2-fluoro-N-(4-hydroxycyclohexyl)-4-methylbenzenesulfonamide
CID 64193738

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-fluoro-N-(3-hydroxy-2,2-dimethylcyclobutyl)-3-methylbenzenesulfonamide?
The IUPAC name of 5-amino-2-fluoro-N-(3-hydroxy-2,2-dimethylcyclobutyl)-3-methylbenzenesulfonamide (CID 114628410) is 5-amino-2-fluoro-N-(3-hydroxy-2,2-dimethylcyclobutyl)-3-methylbenzenesulfonamide.
What is the SMILES notation for 5-amino-2-fluoro-N-(3-hydroxy-2,2-dimethylcyclobutyl)-3-methylbenzenesulfonamide?
The canonical SMILES for 5-amino-2-fluoro-N-(3-hydroxy-2,2-dimethylcyclobutyl)-3-methylbenzenesulfonamide is Cc1cc(N)cc(S(=O)(=O)NC2CC(O)C2(C)C)c1F.
What is the InChIKey of 5-amino-2-fluoro-N-(3-hydroxy-2,2-dimethylcyclobutyl)-3-methylbenzenesulfonamide?
The InChIKey is RTHWAJZFFCAIEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2O3S/c1-7-4-8(15)5-9(12(7)14)20(18,19)16-10-6-11(17)13(10,2)3/h4-5,10-11,16-17H,6,15H2,1-3H3.
What are the key properties of 5-amino-2-fluoro-N-(3-hydroxy-2,2-dimethylcyclobutyl)-3-methylbenzenesulfonamide?
5-amino-2-fluoro-N-(3-hydroxy-2,2-dimethylcyclobutyl)-3-methylbenzenesulfonamide has a molecular weight of 302.37 g/mol, XLogP of 1.15, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-fluoro-N-(3-hydroxy-2,2-dimethylcyclobutyl)-3-methylbenzenesulfonamide is sourced from PubChem (CID 114628410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).