3-amino-4-fluoro-N-(3-hydroxy-2,2-dimethylcyclobutyl)benzenesulfonamide

C12H17FN2O3S — CID 114628416

IUPAC3-amino-4-fluoro-N-(3-hydroxy-2,2-dimethylcyclobutyl)benzenesulfonamide
SMILESCC1(C)C(O)CC1NS(=O)(=O)c1ccc(F)c(N)c1
InChIInChI=1S/C12H17FN2O3S/c1-12(2)10(6-11(12)16)15-19(17,18)7-3-4-8(13)9(14)5-7/h3-5,10-11,15-16H,6,14H2,1-2H3
InChIKeyUGBYGBGKFYPYLF-UHFFFAOYSA-N
MW288.34 g/mol
LogP0.85
Rot. Bonds3

About 3-amino-4-fluoro-N-(3-hydroxy-2,2-dimethylcyclobutyl)benzenesulfonamide

3-amino-4-fluoro-N-(3-hydroxy-2,2-dimethylcyclobutyl)benzenesulfonamide (PubChem CID 114628416) has the molecular formula C12H17FN2O3S and a molecular weight of 288.34 g/mol. Its IUPAC name is 3-amino-4-fluoro-N-(3-hydroxy-2,2-dimethylcyclobutyl)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-fluoro-N-(3-hydroxy-2,2-dimethylcyclobutyl)benzenesulfonamide
PubChem CID114628416
Molecular FormulaC12H17FN2O3S
Molecular Weight288.34 g/mol
Exact Mass288.09
IUPAC Name3-amino-4-fluoro-N-(3-hydroxy-2,2-dimethylcyclobutyl)benzenesulfonamide
SMILESCC1(C)C(O)CC1NS(=O)(=O)c1ccc(F)c(N)c1
InChIInChI=1S/C12H17FN2O3S/c1-12(2)10(6-11(12)16)15-19(17,18)7-3-4-8(13)9(14)5-7/h3-5,10-11,15-16H,6,14H2,1-2H3
InChIKeyUGBYGBGKFYPYLF-UHFFFAOYSA-N
XLogP0.85
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 50.85
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-N-(6-amino-1-hydroxyhexan-2-yl)-4-fluoro-N-(2-methylpropyl)benzenesulfonamide
CID 18008997
(1S)-N-(5-amino-1-hydroxymethyl-pentyl)-N-isobutyl-3-amino-4-fluoro-benzenesulfonamide
CID 67531641
5-amino-2,4-difluoro-N-(4-hydroxycyclohexyl)benzenesulfonamide
CID 28532455
3-amino-4-fluoro-N-(4-hydroxycyclohexyl)benzenesulfonamide
CID 29030779
5-amino-2,4-difluoro-N-(3-hydroxypropyl)benzenesulfonamide
CID 43167687
3-amino-4-fluoro-N-(2-hydroxyethyl)benzenesulfonamide
CID 43167692
5-amino-2-fluoro-N-(4-hydroxycyclohexyl)benzenesulfonamide
CID 43255394
5-amino-2-fluoro-N-(3-hydroxypropyl)benzenesulfonamide
CID 43255568
5-amino-2-fluoro-N-(2-hydroxyethyl)benzenesulfonamide
CID 43255569
3-amino-4-fluoro-N-(3-hydroxypropyl)benzenesulfonamide
CID 43345867
5-amino-2-fluoro-N-(1-hydroxybutan-2-yl)benzenesulfonamide
CID 43498603
5-amino-2,4-difluoro-N-(1-hydroxybutan-2-yl)benzenesulfonamide
CID 43498612

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-fluoro-N-(3-hydroxy-2,2-dimethylcyclobutyl)benzenesulfonamide?
The IUPAC name of 3-amino-4-fluoro-N-(3-hydroxy-2,2-dimethylcyclobutyl)benzenesulfonamide (CID 114628416) is 3-amino-4-fluoro-N-(3-hydroxy-2,2-dimethylcyclobutyl)benzenesulfonamide.
What is the SMILES notation for 3-amino-4-fluoro-N-(3-hydroxy-2,2-dimethylcyclobutyl)benzenesulfonamide?
The canonical SMILES for 3-amino-4-fluoro-N-(3-hydroxy-2,2-dimethylcyclobutyl)benzenesulfonamide is CC1(C)C(O)CC1NS(=O)(=O)c1ccc(F)c(N)c1.
What is the InChIKey of 3-amino-4-fluoro-N-(3-hydroxy-2,2-dimethylcyclobutyl)benzenesulfonamide?
The InChIKey is UGBYGBGKFYPYLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O3S/c1-12(2)10(6-11(12)16)15-19(17,18)7-3-4-8(13)9(14)5-7/h3-5,10-11,15-16H,6,14H2,1-2H3.
What are the key properties of 3-amino-4-fluoro-N-(3-hydroxy-2,2-dimethylcyclobutyl)benzenesulfonamide?
3-amino-4-fluoro-N-(3-hydroxy-2,2-dimethylcyclobutyl)benzenesulfonamide has a molecular weight of 288.34 g/mol, XLogP of 0.85, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-fluoro-N-(3-hydroxy-2,2-dimethylcyclobutyl)benzenesulfonamide is sourced from PubChem (CID 114628416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).