3-amino-4-fluoro-N-(4-hydroxy-2,2-dimethylbutyl)-5-methylbenzenesulfonamide

C13H21FN2O3S — CID 106139797

IUPAC3-amino-4-fluoro-N-(4-hydroxy-2,2-dimethylbutyl)-5-methylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCC(C)(C)CCO)cc(N)c1F
InChIInChI=1S/C13H21FN2O3S/c1-9-6-10(7-11(15)12(9)14)20(18,19)16-8-13(2,3)4-5-17/h6-7,16-17H,4-5,8,15H2,1-3H3
InChIKeyMRJMPUFASBARGI-UHFFFAOYSA-N
MW304.39 g/mol
LogP1.40
Rot. Bonds6

About 3-amino-4-fluoro-N-(4-hydroxy-2,2-dimethylbutyl)-5-methylbenzenesulfonamide

3-amino-4-fluoro-N-(4-hydroxy-2,2-dimethylbutyl)-5-methylbenzenesulfonamide (PubChem CID 106139797) has the molecular formula C13H21FN2O3S and a molecular weight of 304.39 g/mol. Its IUPAC name is 3-amino-4-fluoro-N-(4-hydroxy-2,2-dimethylbutyl)-5-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-fluoro-N-(4-hydroxy-2,2-dimethylbutyl)-5-methylbenzenesulfonamide
PubChem CID106139797
Molecular FormulaC13H21FN2O3S
Molecular Weight304.39 g/mol
Exact Mass304.13
IUPAC Name3-amino-4-fluoro-N-(4-hydroxy-2,2-dimethylbutyl)-5-methylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCC(C)(C)CCO)cc(N)c1F
InChIInChI=1S/C13H21FN2O3S/c1-9-6-10(7-11(15)12(9)14)20(18,19)16-8-13(2,3)4-5-17/h6-7,16-17H,4-5,8,15H2,1-3H3
InChIKeyMRJMPUFASBARGI-UHFFFAOYSA-N
XLogP1.40
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 51.40
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-(2,2-dimethylpropyl)-4-fluoro-5-methylbenzenesulfonamide
CID 115421409
3-amino-N-(5-hydroxy-2,2-dimethylpentyl)-4,5-dimethylbenzenesulfonamide
CID 106139933
3-amino-4-chloro-N-(4-hydroxy-2,2-dimethylbutyl)benzenesulfonamide
CID 106139850
3-amino-4-fluoro-N-(4-hydroxy-2,2-dimethylbutyl)-2,6-dimethylbenzenesulfonamide
CID 106139845
4-bromo-N-(4-hydroxy-2,2-dimethylbutyl)-3-methylbenzenesulfonamide
CID 113318758
3-amino-4-fluoro-N-[3-(2-hydroxyethoxy)propyl]-5-methylbenzenesulfonamide
CID 106308683
2-[(3-amino-4-fluoro-5-methylphenyl)sulfonylamino]-N-propan-2-ylacetamide
CID 115421255
3-[(3-amino-4-fluoro-5-methylphenyl)sulfonylamino]-3-methylbutanamide
CID 106095511
3-amino-4-fluoro-5-methyl-N-(5,5,5-trifluoropentyl)benzenesulfonamide
CID 115515200
5-amino-3-fluoro-N-(4-hydroxy-2,2-dimethylbutyl)-2-methylbenzenesulfonamide
CID 106139792
3-amino-4-fluoro-5-methyl-N-(2-methylbutyl)benzenesulfonamide
CID 115421550
2-fluoro-5-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]-3-methylbenzoic acid
CID 115358276

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-fluoro-N-(4-hydroxy-2,2-dimethylbutyl)-5-methylbenzenesulfonamide?
The IUPAC name of 3-amino-4-fluoro-N-(4-hydroxy-2,2-dimethylbutyl)-5-methylbenzenesulfonamide (CID 106139797) is 3-amino-4-fluoro-N-(4-hydroxy-2,2-dimethylbutyl)-5-methylbenzenesulfonamide.
What is the SMILES notation for 3-amino-4-fluoro-N-(4-hydroxy-2,2-dimethylbutyl)-5-methylbenzenesulfonamide?
The canonical SMILES for 3-amino-4-fluoro-N-(4-hydroxy-2,2-dimethylbutyl)-5-methylbenzenesulfonamide is Cc1cc(S(=O)(=O)NCC(C)(C)CCO)cc(N)c1F.
What is the InChIKey of 3-amino-4-fluoro-N-(4-hydroxy-2,2-dimethylbutyl)-5-methylbenzenesulfonamide?
The InChIKey is MRJMPUFASBARGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FN2O3S/c1-9-6-10(7-11(15)12(9)14)20(18,19)16-8-13(2,3)4-5-17/h6-7,16-17H,4-5,8,15H2,1-3H3.
What are the key properties of 3-amino-4-fluoro-N-(4-hydroxy-2,2-dimethylbutyl)-5-methylbenzenesulfonamide?
3-amino-4-fluoro-N-(4-hydroxy-2,2-dimethylbutyl)-5-methylbenzenesulfonamide has a molecular weight of 304.39 g/mol, XLogP of 1.40, 6 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-(4-hydroxy-2,2-dimethylbutyl)-5-methylbenzenesulfonamide is sourced from PubChem (CID 106139797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).