5-amino-2,3-difluoro-N-(5-hydroxy-2,2-dimethylpentyl)benzenesulfonamide

C13H20F2N2O3S — CID 106139996

IUPAC5-amino-2,3-difluoro-N-(5-hydroxy-2,2-dimethylpentyl)benzenesulfonamide
SMILESCC(C)(CCCO)CNS(=O)(=O)c1cc(N)cc(F)c1F
InChIInChI=1S/C13H20F2N2O3S/c1-13(2,4-3-5-18)8-17-21(19,20)11-7-9(16)6-10(14)12(11)15/h6-7,17-18H,3-5,8,16H2,1-2H3
InChIKeyDZBVQIQCWKZWHI-UHFFFAOYSA-N
MW322.38 g/mol
LogP1.62
Rot. Bonds7

About 5-amino-2,3-difluoro-N-(5-hydroxy-2,2-dimethylpentyl)benzenesulfonamide

5-amino-2,3-difluoro-N-(5-hydroxy-2,2-dimethylpentyl)benzenesulfonamide (PubChem CID 106139996) has the molecular formula C13H20F2N2O3S and a molecular weight of 322.38 g/mol. Its IUPAC name is 5-amino-2,3-difluoro-N-(5-hydroxy-2,2-dimethylpentyl)benzenesulfonamide.

Molecular Properties

Compound Name5-amino-2,3-difluoro-N-(5-hydroxy-2,2-dimethylpentyl)benzenesulfonamide
PubChem CID106139996
Molecular FormulaC13H20F2N2O3S
Molecular Weight322.38 g/mol
Exact Mass322.12
IUPAC Name5-amino-2,3-difluoro-N-(5-hydroxy-2,2-dimethylpentyl)benzenesulfonamide
SMILESCC(C)(CCCO)CNS(=O)(=O)c1cc(N)cc(F)c1F
InChIInChI=1S/C13H20F2N2O3S/c1-13(2,4-3-5-18)8-17-21(19,20)11-7-9(16)6-10(14)12(11)15/h6-7,17-18H,3-5,8,16H2,1-2H3
InChIKeyDZBVQIQCWKZWHI-UHFFFAOYSA-N
XLogP1.62
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 51.62
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-fluoro-N-(4-hydroxy-2,2-dimethylbutyl)-2-methylbenzenesulfonamide
CID 106139792
5-amino-2-ethyl-N-(5-hydroxy-2,2-dimethylpentyl)benzenesulfonamide
CID 106140110
5-amino-2,3-difluoro-N-(2-hydroxy-2,4-dimethylpentyl)benzenesulfonamide
CID 66181065
2-[(5-amino-2,3-difluorophenyl)sulfonylamino]-N-tert-butylacetamide
CID 115355883
5-amino-3-bromo-N-(2,2-dimethylbutyl)-2-fluorobenzenesulfonamide
CID 103460051
3-amino-N-(5-hydroxy-2,2-dimethylpentyl)-4,5-dimethylbenzenesulfonamide
CID 106139933
5-amino-2-chloro-N-(5-hydroxy-2,2-dimethylpentyl)-4-methylbenzenesulfonamide
CID 106140140
5-amino-N-(2,3-dihydroxypropyl)-2,3-difluorobenzenesulfonamide
CID 66176945
3-amino-4-fluoro-N-(4-hydroxy-2,2-dimethylbutyl)-2,6-dimethylbenzenesulfonamide
CID 106139845
3-amino-N-(5-hydroxy-2,2-dimethylpentyl)-2-methylbenzenesulfonamide
CID 106140106
5-amino-2,3-difluoro-N-[2-(2-hydroxyethyl)pentyl]benzenesulfonamide
CID 106113511
3,4-difluoro-5-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]benzoic acid
CID 105115292

Frequently Asked Questions

What is the IUPAC name of 5-amino-2,3-difluoro-N-(5-hydroxy-2,2-dimethylpentyl)benzenesulfonamide?
The IUPAC name of 5-amino-2,3-difluoro-N-(5-hydroxy-2,2-dimethylpentyl)benzenesulfonamide (CID 106139996) is 5-amino-2,3-difluoro-N-(5-hydroxy-2,2-dimethylpentyl)benzenesulfonamide.
What is the SMILES notation for 5-amino-2,3-difluoro-N-(5-hydroxy-2,2-dimethylpentyl)benzenesulfonamide?
The canonical SMILES for 5-amino-2,3-difluoro-N-(5-hydroxy-2,2-dimethylpentyl)benzenesulfonamide is CC(C)(CCCO)CNS(=O)(=O)c1cc(N)cc(F)c1F.
What is the InChIKey of 5-amino-2,3-difluoro-N-(5-hydroxy-2,2-dimethylpentyl)benzenesulfonamide?
The InChIKey is DZBVQIQCWKZWHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F2N2O3S/c1-13(2,4-3-5-18)8-17-21(19,20)11-7-9(16)6-10(14)12(11)15/h6-7,17-18H,3-5,8,16H2,1-2H3.
What are the key properties of 5-amino-2,3-difluoro-N-(5-hydroxy-2,2-dimethylpentyl)benzenesulfonamide?
5-amino-2,3-difluoro-N-(5-hydroxy-2,2-dimethylpentyl)benzenesulfonamide has a molecular weight of 322.38 g/mol, XLogP of 1.62, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2,3-difluoro-N-(5-hydroxy-2,2-dimethylpentyl)benzenesulfonamide is sourced from PubChem (CID 106139996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).