3-amino-4-fluoro-N-(2-hydroxyethyl)-2,6-dimethyl-N-propan-2-ylbenzenesulfonamide

C13H21FN2O3S — CID 107325659

IUPAC3-amino-4-fluoro-N-(2-hydroxyethyl)-2,6-dimethyl-N-propan-2-ylbenzenesulfonamide
SMILESCc1cc(F)c(N)c(C)c1S(=O)(=O)N(CCO)C(C)C
InChIInChI=1S/C13H21FN2O3S/c1-8(2)16(5-6-17)20(18,19)13-9(3)7-11(14)12(15)10(13)4/h7-8,17H,5-6,15H2,1-4H3
InChIKeyRXIUGQCCPGDFKJ-UHFFFAOYSA-N
MW304.39 g/mol
LogP1.42
Rot. Bonds5

About 3-amino-4-fluoro-N-(2-hydroxyethyl)-2,6-dimethyl-N-propan-2-ylbenzenesulfonamide

3-amino-4-fluoro-N-(2-hydroxyethyl)-2,6-dimethyl-N-propan-2-ylbenzenesulfonamide (PubChem CID 107325659) has the molecular formula C13H21FN2O3S and a molecular weight of 304.39 g/mol. Its IUPAC name is 3-amino-4-fluoro-N-(2-hydroxyethyl)-2,6-dimethyl-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-fluoro-N-(2-hydroxyethyl)-2,6-dimethyl-N-propan-2-ylbenzenesulfonamide
PubChem CID107325659
Molecular FormulaC13H21FN2O3S
Molecular Weight304.39 g/mol
Exact Mass304.13
IUPAC Name3-amino-4-fluoro-N-(2-hydroxyethyl)-2,6-dimethyl-N-propan-2-ylbenzenesulfonamide
SMILESCc1cc(F)c(N)c(C)c1S(=O)(=O)N(CCO)C(C)C
InChIInChI=1S/C13H21FN2O3S/c1-8(2)16(5-6-17)20(18,19)13-9(3)7-11(14)12(15)10(13)4/h7-8,17H,5-6,15H2,1-4H3
InChIKeyRXIUGQCCPGDFKJ-UHFFFAOYSA-N
XLogP1.42
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-amino-N-butan-2-yl-N-ethyl-4-fluoro-2,6-dimethylbenzenesulfonamide
CID 107325603
3-amino-4-fluoro-N-(2-hydroxypropyl)-N,2,6-trimethylbenzenesulfonamide
CID 107325795
3-amino-4-fluoro-N-(5-hydroxypentyl)-N,2,6-trimethylbenzenesulfonamide
CID 107326329
3-amino-N-(3,3-dimethylbutan-2-yl)-4-fluoro-N,2,6-trimethylbenzenesulfonamide
CID 107325691
3-amino-N-(2,2-difluoroethyl)-4-fluoro-N,2,6-trimethylbenzenesulfonamide
CID 107326195
3-fluoro-5-[2-hydroxyethyl(propan-2-yl)sulfamoyl]-4-methylbenzoic acid
CID 43578715
3-amino-5-chloro-N-(2-hydroxyethyl)-2-methyl-N-propan-2-ylbenzenesulfonamide
CID 114378967
3-amino-4-fluoro-N-[(2R)-2-hydroxypropyl]-2,6-dimethylbenzenesulfonamide
CID 107326349
2-[(3-amino-4-fluoro-2,6-dimethylphenyl)sulfonylamino]-N-propan-2-ylacetamide
CID 107325645
3-amino-N-cyclobutyl-4-fluoro-N,2,6-trimethylbenzenesulfonamide
CID 107326206
5-[2-hydroxyethyl(propan-2-yl)sulfamoyl]-2,4-dimethylbenzoic acid
CID 43578675
N-(2-hydroxyethyl)-2,3-dimethyl-5-nitro-N-propan-2-ylbenzenesulfonamide
CID 43574648

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-fluoro-N-(2-hydroxyethyl)-2,6-dimethyl-N-propan-2-ylbenzenesulfonamide?
The IUPAC name of 3-amino-4-fluoro-N-(2-hydroxyethyl)-2,6-dimethyl-N-propan-2-ylbenzenesulfonamide (CID 107325659) is 3-amino-4-fluoro-N-(2-hydroxyethyl)-2,6-dimethyl-N-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for 3-amino-4-fluoro-N-(2-hydroxyethyl)-2,6-dimethyl-N-propan-2-ylbenzenesulfonamide?
The canonical SMILES for 3-amino-4-fluoro-N-(2-hydroxyethyl)-2,6-dimethyl-N-propan-2-ylbenzenesulfonamide is Cc1cc(F)c(N)c(C)c1S(=O)(=O)N(CCO)C(C)C.
What is the InChIKey of 3-amino-4-fluoro-N-(2-hydroxyethyl)-2,6-dimethyl-N-propan-2-ylbenzenesulfonamide?
The InChIKey is RXIUGQCCPGDFKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FN2O3S/c1-8(2)16(5-6-17)20(18,19)13-9(3)7-11(14)12(15)10(13)4/h7-8,17H,5-6,15H2,1-4H3.
What are the key properties of 3-amino-4-fluoro-N-(2-hydroxyethyl)-2,6-dimethyl-N-propan-2-ylbenzenesulfonamide?
3-amino-4-fluoro-N-(2-hydroxyethyl)-2,6-dimethyl-N-propan-2-ylbenzenesulfonamide has a molecular weight of 304.39 g/mol, XLogP of 1.42, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-fluoro-N-(2-hydroxyethyl)-2,6-dimethyl-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 107325659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).