3-amino-4-fluoro-N-(4-hydroxy-2,2-dimethylbutyl)-2,6-dimethylbenzenesulfonamide

C14H23FN2O3S — CID 106139845

IUPAC3-amino-4-fluoro-N-(4-hydroxy-2,2-dimethylbutyl)-2,6-dimethylbenzenesulfonamide
SMILESCc1cc(F)c(N)c(C)c1S(=O)(=O)NCC(C)(C)CCO
InChIInChI=1S/C14H23FN2O3S/c1-9-7-11(15)12(16)10(2)13(9)21(19,20)17-8-14(3,4)5-6-18/h7,17-18H,5-6,8,16H2,1-4H3
InChIKeyGXTZGQXPEXPGHG-UHFFFAOYSA-N
MW318.41 g/mol
LogP1.71
Rot. Bonds6

About 3-amino-4-fluoro-N-(4-hydroxy-2,2-dimethylbutyl)-2,6-dimethylbenzenesulfonamide

3-amino-4-fluoro-N-(4-hydroxy-2,2-dimethylbutyl)-2,6-dimethylbenzenesulfonamide (PubChem CID 106139845) has the molecular formula C14H23FN2O3S and a molecular weight of 318.41 g/mol. Its IUPAC name is 3-amino-4-fluoro-N-(4-hydroxy-2,2-dimethylbutyl)-2,6-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-fluoro-N-(4-hydroxy-2,2-dimethylbutyl)-2,6-dimethylbenzenesulfonamide
PubChem CID106139845
Molecular FormulaC14H23FN2O3S
Molecular Weight318.41 g/mol
Exact Mass318.14
IUPAC Name3-amino-4-fluoro-N-(4-hydroxy-2,2-dimethylbutyl)-2,6-dimethylbenzenesulfonamide
SMILESCc1cc(F)c(N)c(C)c1S(=O)(=O)NCC(C)(C)CCO
InChIInChI=1S/C14H23FN2O3S/c1-9-7-11(15)12(16)10(2)13(9)21(19,20)17-8-14(3,4)5-6-18/h7,17-18H,5-6,8,16H2,1-4H3
InChIKeyGXTZGQXPEXPGHG-UHFFFAOYSA-N
XLogP1.71
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 51.71
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
ethyl 2-[(3-amino-4-fluoro-2,6-dimethylphenyl)sulfonylamino]acetate
CID 107325674
3-amino-4-fluoro-N-(4-hydroxy-2,2-dimethylbutyl)-5-methylbenzenesulfonamide
CID 106139797
3-amino-4-fluoro-N-[(2R)-2-hydroxypropyl]-2,6-dimethylbenzenesulfonamide
CID 107326349
2-bromo-4,6-difluoro-N-(4-hydroxy-2,2-dimethylbutyl)benzenesulfonamide
CID 106143817
2-[(3-amino-4-fluoro-2,6-dimethylphenyl)sulfonylamino]-N-propan-2-ylacetamide
CID 107325645
3-amino-4-fluoro-2,6-dimethyl-N-prop-2-enylbenzenesulfonamide
CID 107325687
3-[(3-amino-4-fluoro-2,6-dimethylphenyl)sulfonylamino]-3-methylbutanamide
CID 106095532
3-amino-5-chloro-N-(4-hydroxy-2,2-dimethylbutyl)-2-methylbenzenesulfonamide
CID 106139696
5-amino-2,3-difluoro-N-(5-hydroxy-2,2-dimethylpentyl)benzenesulfonamide
CID 106139996
N-(4-amino-2,2-dimethylbutyl)-2,4,6-trifluorobenzenesulfonamide
CID 106141646
2-amino-4-chloro-N-(4-hydroxy-2,2-dimethylbutyl)benzenesulfonamide
CID 106139679

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-fluoro-N-(4-hydroxy-2,2-dimethylbutyl)-2,6-dimethylbenzenesulfonamide?
The IUPAC name of 3-amino-4-fluoro-N-(4-hydroxy-2,2-dimethylbutyl)-2,6-dimethylbenzenesulfonamide (CID 106139845) is 3-amino-4-fluoro-N-(4-hydroxy-2,2-dimethylbutyl)-2,6-dimethylbenzenesulfonamide.
What is the SMILES notation for 3-amino-4-fluoro-N-(4-hydroxy-2,2-dimethylbutyl)-2,6-dimethylbenzenesulfonamide?
The canonical SMILES for 3-amino-4-fluoro-N-(4-hydroxy-2,2-dimethylbutyl)-2,6-dimethylbenzenesulfonamide is Cc1cc(F)c(N)c(C)c1S(=O)(=O)NCC(C)(C)CCO.
What is the InChIKey of 3-amino-4-fluoro-N-(4-hydroxy-2,2-dimethylbutyl)-2,6-dimethylbenzenesulfonamide?
The InChIKey is GXTZGQXPEXPGHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23FN2O3S/c1-9-7-11(15)12(16)10(2)13(9)21(19,20)17-8-14(3,4)5-6-18/h7,17-18H,5-6,8,16H2,1-4H3.
What are the key properties of 3-amino-4-fluoro-N-(4-hydroxy-2,2-dimethylbutyl)-2,6-dimethylbenzenesulfonamide?
3-amino-4-fluoro-N-(4-hydroxy-2,2-dimethylbutyl)-2,6-dimethylbenzenesulfonamide has a molecular weight of 318.41 g/mol, XLogP of 1.71, 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)-2,6-dimethylbenzenesulfonamide is sourced from PubChem (CID 106139845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).