5-amino-2-fluoro-N-(1-hydroxy-3-methylbutan-2-yl)-3-methylbenzenesulfonamide

C12H19FN2O3S — CID 80646566

IUPAC5-amino-2-fluoro-N-(1-hydroxy-3-methylbutan-2-yl)-3-methylbenzenesulfonamide
SMILESCc1cc(N)cc(S(=O)(=O)NC(CO)C(C)C)c1F
InChIInChI=1S/C12H19FN2O3S/c1-7(2)10(6-16)15-19(17,18)11-5-9(14)4-8(3)12(11)13/h4-5,7,10,15-16H,6,14H2,1-3H3
InChIKeyDZVDIRONIMKUEO-UHFFFAOYSA-N
MW290.36 g/mol
LogP1.01
Rot. Bonds5

About 5-amino-2-fluoro-N-(1-hydroxy-3-methylbutan-2-yl)-3-methylbenzenesulfonamide

5-amino-2-fluoro-N-(1-hydroxy-3-methylbutan-2-yl)-3-methylbenzenesulfonamide (PubChem CID 80646566) has the molecular formula C12H19FN2O3S and a molecular weight of 290.36 g/mol. Its IUPAC name is 5-amino-2-fluoro-N-(1-hydroxy-3-methylbutan-2-yl)-3-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-amino-2-fluoro-N-(1-hydroxy-3-methylbutan-2-yl)-3-methylbenzenesulfonamide
PubChem CID80646566
Molecular FormulaC12H19FN2O3S
Molecular Weight290.36 g/mol
Exact Mass290.11
IUPAC Name5-amino-2-fluoro-N-(1-hydroxy-3-methylbutan-2-yl)-3-methylbenzenesulfonamide
SMILESCc1cc(N)cc(S(=O)(=O)NC(CO)C(C)C)c1F
InChIInChI=1S/C12H19FN2O3S/c1-7(2)10(6-16)15-19(17,18)11-5-9(14)4-8(3)12(11)13/h4-5,7,10,15-16H,6,14H2,1-3H3
InChIKeyDZVDIRONIMKUEO-UHFFFAOYSA-N
XLogP1.01
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.01
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

4-amino-N-(1-hydroxy-3-methylbutan-2-yl)-2,6-dimethylbenzenesulfonamide
CID 79588447
4-amino-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2,6-dimethylbenzenesulfonamide
CID 79588527
4-amino-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-methylbenzenesulfonamide
CID 79248112
methyl 2-[(5-amino-2-fluoro-3-methylphenyl)sulfonylamino]propanoate
CID 80646487
5-amino-N-(1-hydroxy-4-methylpentan-3-yl)-2,3-dimethylbenzenesulfonamide
CID 106348013
5-amino-2-chloro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzenesulfonamide
CID 79248425
5-amino-2-bromo-N-(1-hydroxy-3-methylbutan-2-yl)benzenesulfonamide
CID 79247723
5-amino-4-bromo-2-fluoro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzenesulfonamide
CID 104889698
2-amino-5-bromo-4-fluoro-N-(1-hydroxy-3-methylbutan-2-yl)benzenesulfonamide
CID 106491907
2,5-difluoro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzenesulfonamide
CID 79255910
4-amino-2-bromo-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzenesulfonamide
CID 79248195
5-amino-2-fluoro-3-methyl-N-(1-pyridin-4-ylethyl)benzenesulfonamide
CID 80628123

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-fluoro-N-(1-hydroxy-3-methylbutan-2-yl)-3-methylbenzenesulfonamide?
The IUPAC name of 5-amino-2-fluoro-N-(1-hydroxy-3-methylbutan-2-yl)-3-methylbenzenesulfonamide (CID 80646566) is 5-amino-2-fluoro-N-(1-hydroxy-3-methylbutan-2-yl)-3-methylbenzenesulfonamide.
What is the SMILES notation for 5-amino-2-fluoro-N-(1-hydroxy-3-methylbutan-2-yl)-3-methylbenzenesulfonamide?
The canonical SMILES for 5-amino-2-fluoro-N-(1-hydroxy-3-methylbutan-2-yl)-3-methylbenzenesulfonamide is Cc1cc(N)cc(S(=O)(=O)NC(CO)C(C)C)c1F.
What is the InChIKey of 5-amino-2-fluoro-N-(1-hydroxy-3-methylbutan-2-yl)-3-methylbenzenesulfonamide?
The InChIKey is DZVDIRONIMKUEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19FN2O3S/c1-7(2)10(6-16)15-19(17,18)11-5-9(14)4-8(3)12(11)13/h4-5,7,10,15-16H,6,14H2,1-3H3.
What are the key properties of 5-amino-2-fluoro-N-(1-hydroxy-3-methylbutan-2-yl)-3-methylbenzenesulfonamide?
5-amino-2-fluoro-N-(1-hydroxy-3-methylbutan-2-yl)-3-methylbenzenesulfonamide has a molecular weight of 290.36 g/mol, XLogP of 1.01, 5 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-(1-hydroxy-3-methylbutan-2-yl)-3-methylbenzenesulfonamide is sourced from PubChem (CID 80646566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).