3-amino-5-chloro-2-fluoro-N-(3-hydroxy-2,3-dimethylbutan-2-yl)benzenesulfonamide

C12H18ClFN2O3S — CID 106181373

IUPAC3-amino-5-chloro-2-fluoro-N-(3-hydroxy-2,3-dimethylbutan-2-yl)benzenesulfonamide
SMILESCC(C)(O)C(C)(C)NS(=O)(=O)c1cc(Cl)cc(N)c1F
InChIInChI=1S/C12H18ClFN2O3S/c1-11(2,12(3,4)17)16-20(18,19)9-6-7(13)5-8(15)10(9)14/h5-6,16-17H,15H2,1-4H3
InChIKeyVYTJEKWTXXBEAF-UHFFFAOYSA-N
MW324.81 g/mol
LogP1.89
Rot. Bonds4

About 3-amino-5-chloro-2-fluoro-N-(3-hydroxy-2,3-dimethylbutan-2-yl)benzenesulfonamide

3-amino-5-chloro-2-fluoro-N-(3-hydroxy-2,3-dimethylbutan-2-yl)benzenesulfonamide (PubChem CID 106181373) has the molecular formula C12H18ClFN2O3S and a molecular weight of 324.81 g/mol. Its IUPAC name is 3-amino-5-chloro-2-fluoro-N-(3-hydroxy-2,3-dimethylbutan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-5-chloro-2-fluoro-N-(3-hydroxy-2,3-dimethylbutan-2-yl)benzenesulfonamide
PubChem CID106181373
Molecular FormulaC12H18ClFN2O3S
Molecular Weight324.81 g/mol
Exact Mass324.07
IUPAC Name3-amino-5-chloro-2-fluoro-N-(3-hydroxy-2,3-dimethylbutan-2-yl)benzenesulfonamide
SMILESCC(C)(O)C(C)(C)NS(=O)(=O)c1cc(Cl)cc(N)c1F
InChIInChI=1S/C12H18ClFN2O3S/c1-11(2,12(3,4)17)16-20(18,19)9-6-7(13)5-8(15)10(9)14/h5-6,16-17H,15H2,1-4H3
InChIKeyVYTJEKWTXXBEAF-UHFFFAOYSA-N
XLogP1.89
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.81
LogP ≤ 51.89
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

5-amino-3-chloro-2-fluoro-N-propylbenzenesulfonamide
CID 43256852
5-amino-3-chloro-2-fluoro-N-(2-methylbutan-2-yl)benzenesulfonamide
CID 43256863
5-amino-3-chloro-N,N-diethyl-2-fluorobenzenesulfonamide
CID 43256891
5-amino-N-tert-butyl-3-chloro-2-fluorobenzenesulfonamide
CID 43256901
5-amino-3-chloro-2-fluoro-N-propan-2-ylbenzenesulfonamide
CID 43256922
5-amino-3-chloro-2-fluoro-N-(2-methoxyethyl)benzenesulfonamide
CID 43256953
5-amino-N-butan-2-yl-3-chloro-2-fluorobenzenesulfonamide
CID 43256964
5-amino-3-chloro-2-fluoro-N-(2-methylpropyl)benzenesulfonamide
CID 43256984
5-amino-3-chloro-2-fluoro-N-pentan-3-ylbenzenesulfonamide
CID 43257005
5-amino-3-chloro-2-fluoro-N-methylbenzenesulfonamide
CID 43257015
5-amino-3-chloro-N-ethyl-2-fluorobenzenesulfonamide
CID 43257036
5-amino-3-chloro-2-fluoro-N-methyl-N-propan-2-ylbenzenesulfonamide
CID 43257154

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-chloro-2-fluoro-N-(3-hydroxy-2,3-dimethylbutan-2-yl)benzenesulfonamide?
The IUPAC name of 3-amino-5-chloro-2-fluoro-N-(3-hydroxy-2,3-dimethylbutan-2-yl)benzenesulfonamide (CID 106181373) is 3-amino-5-chloro-2-fluoro-N-(3-hydroxy-2,3-dimethylbutan-2-yl)benzenesulfonamide.
What is the SMILES notation for 3-amino-5-chloro-2-fluoro-N-(3-hydroxy-2,3-dimethylbutan-2-yl)benzenesulfonamide?
The canonical SMILES for 3-amino-5-chloro-2-fluoro-N-(3-hydroxy-2,3-dimethylbutan-2-yl)benzenesulfonamide is CC(C)(O)C(C)(C)NS(=O)(=O)c1cc(Cl)cc(N)c1F.
What is the InChIKey of 3-amino-5-chloro-2-fluoro-N-(3-hydroxy-2,3-dimethylbutan-2-yl)benzenesulfonamide?
The InChIKey is VYTJEKWTXXBEAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClFN2O3S/c1-11(2,12(3,4)17)16-20(18,19)9-6-7(13)5-8(15)10(9)14/h5-6,16-17H,15H2,1-4H3.
What are the key properties of 3-amino-5-chloro-2-fluoro-N-(3-hydroxy-2,3-dimethylbutan-2-yl)benzenesulfonamide?
3-amino-5-chloro-2-fluoro-N-(3-hydroxy-2,3-dimethylbutan-2-yl)benzenesulfonamide has a molecular weight of 324.81 g/mol, XLogP of 1.89, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-chloro-2-fluoro-N-(3-hydroxy-2,3-dimethylbutan-2-yl)benzenesulfonamide is sourced from PubChem (CID 106181373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).