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

C13H21FN2O3S — CID 106139792

IUPAC5-amino-3-fluoro-N-(4-hydroxy-2,2-dimethylbutyl)-2-methylbenzenesulfonamide
SMILESCc1c(F)cc(N)cc1S(=O)(=O)NCC(C)(C)CCO
InChIInChI=1S/C13H21FN2O3S/c1-9-11(14)6-10(15)7-12(9)20(18,19)16-8-13(2,3)4-5-17/h6-7,16-17H,4-5,8,15H2,1-3H3
InChIKeyKZHJRCICNWBJSG-UHFFFAOYSA-N
MW304.39 g/mol
LogP1.40
Rot. Bonds6

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

5-amino-3-fluoro-N-(4-hydroxy-2,2-dimethylbutyl)-2-methylbenzenesulfonamide (PubChem CID 106139792) has the molecular formula C13H21FN2O3S and a molecular weight of 304.39 g/mol. Its IUPAC name is 5-amino-3-fluoro-N-(4-hydroxy-2,2-dimethylbutyl)-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-amino-3-fluoro-N-(4-hydroxy-2,2-dimethylbutyl)-2-methylbenzenesulfonamide
PubChem CID106139792
Molecular FormulaC13H21FN2O3S
Molecular Weight304.39 g/mol
Exact Mass304.13
IUPAC Name5-amino-3-fluoro-N-(4-hydroxy-2,2-dimethylbutyl)-2-methylbenzenesulfonamide
SMILESCc1c(F)cc(N)cc1S(=O)(=O)NCC(C)(C)CCO
InChIInChI=1S/C13H21FN2O3S/c1-9-11(14)6-10(15)7-12(9)20(18,19)16-8-13(2,3)4-5-17/h6-7,16-17H,4-5,8,15H2,1-3H3
InChIKeyKZHJRCICNWBJSG-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-4-fluoro-N-(4-hydroxy-2,2-dimethylbutyl)-2,6-dimethylbenzenesulfonamide
CID 106139845
5-amino-2,3-difluoro-N-(5-hydroxy-2,2-dimethylpentyl)benzenesulfonamide
CID 106139996
3-[(5-amino-3-fluoro-2-methylphenyl)sulfonylamino]-2,2-dimethylpropanamide
CID 106274893
3-amino-5-chloro-N-(4-hydroxy-2,2-dimethylbutyl)-2-methylbenzenesulfonamide
CID 106139696
5-amino-2-chloro-N-(4-hydroxy-2,2-dimethylbutyl)benzenesulfonamide
CID 106139709
5-amino-3-fluoro-2-methyl-N-propylbenzenesulfonamide
CID 79896105
5-amino-3-fluoro-2-methyl-N-(5,5,5-trifluoropentyl)benzenesulfonamide
CID 115515228
3-amino-4-fluoro-N-(4-hydroxy-2,2-dimethylbutyl)-5-methylbenzenesulfonamide
CID 106139797
4-[(5-amino-3-fluoro-2-methylphenyl)sulfonylamino]butanamide
CID 79897336
2-amino-4-chloro-N-(4-hydroxy-2,2-dimethylbutyl)benzenesulfonamide
CID 106139679
5-amino-N-[3-(dimethylamino)propyl]-3-fluoro-2-methylbenzenesulfonamide
CID 79896277
5-amino-3-fluoro-N,2-dimethylbenzenesulfonamide
CID 79897066

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-fluoro-N-(4-hydroxy-2,2-dimethylbutyl)-2-methylbenzenesulfonamide?
The IUPAC name of 5-amino-3-fluoro-N-(4-hydroxy-2,2-dimethylbutyl)-2-methylbenzenesulfonamide (CID 106139792) is 5-amino-3-fluoro-N-(4-hydroxy-2,2-dimethylbutyl)-2-methylbenzenesulfonamide.
What is the SMILES notation for 5-amino-3-fluoro-N-(4-hydroxy-2,2-dimethylbutyl)-2-methylbenzenesulfonamide?
The canonical SMILES for 5-amino-3-fluoro-N-(4-hydroxy-2,2-dimethylbutyl)-2-methylbenzenesulfonamide is Cc1c(F)cc(N)cc1S(=O)(=O)NCC(C)(C)CCO.
What is the InChIKey of 5-amino-3-fluoro-N-(4-hydroxy-2,2-dimethylbutyl)-2-methylbenzenesulfonamide?
The InChIKey is KZHJRCICNWBJSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FN2O3S/c1-9-11(14)6-10(15)7-12(9)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 5-amino-3-fluoro-N-(4-hydroxy-2,2-dimethylbutyl)-2-methylbenzenesulfonamide?
5-amino-3-fluoro-N-(4-hydroxy-2,2-dimethylbutyl)-2-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 5-amino-3-fluoro-N-(4-hydroxy-2,2-dimethylbutyl)-2-methylbenzenesulfonamide is sourced from PubChem (CID 106139792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).