N-(1-amino-2,3-dimethylbutan-2-yl)-2,3,4-trifluorobenzenesulfonamide

C12H17F3N2O2S — CID 115310595

IUPACN-(1-amino-2,3-dimethylbutan-2-yl)-2,3,4-trifluorobenzenesulfonamide
SMILESCC(C)C(C)(CN)NS(=O)(=O)c1ccc(F)c(F)c1F
InChIInChI=1S/C12H17F3N2O2S/c1-7(2)12(3,6-16)17-20(18,19)9-5-4-8(13)10(14)11(9)15/h4-5,7,17H,6,16H2,1-3H3
InChIKeyHOXGROYQKQGWAF-UHFFFAOYSA-N
MW310.34 g/mol
LogP1.76
Rot. Bonds5

About N-(1-amino-2,3-dimethylbutan-2-yl)-2,3,4-trifluorobenzenesulfonamide

N-(1-amino-2,3-dimethylbutan-2-yl)-2,3,4-trifluorobenzenesulfonamide (PubChem CID 115310595) has the molecular formula C12H17F3N2O2S and a molecular weight of 310.34 g/mol. Its IUPAC name is N-(1-amino-2,3-dimethylbutan-2-yl)-2,3,4-trifluorobenzenesulfonamide.

Molecular Properties

Compound NameN-(1-amino-2,3-dimethylbutan-2-yl)-2,3,4-trifluorobenzenesulfonamide
PubChem CID115310595
Molecular FormulaC12H17F3N2O2S
Molecular Weight310.34 g/mol
Exact Mass310.10
IUPAC NameN-(1-amino-2,3-dimethylbutan-2-yl)-2,3,4-trifluorobenzenesulfonamide
SMILESCC(C)C(C)(CN)NS(=O)(=O)c1ccc(F)c(F)c1F
InChIInChI=1S/C12H17F3N2O2S/c1-7(2)12(3,6-16)17-20(18,19)9-5-4-8(13)10(14)11(9)15/h4-5,7,17H,6,16H2,1-3H3
InChIKeyHOXGROYQKQGWAF-UHFFFAOYSA-N
XLogP1.76
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.34
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-(1-amino-2,3-dimethylbutan-2-yl)-2-fluorobenzenesulfonamide
CID 115310559
N-(1-amino-2,3-dimethylbutan-2-yl)-4-bromo-2-fluorobenzenesulfonamide
CID 116527968
N-[3-(aminomethyl)pentan-3-yl]-2,3,4-trifluorobenzenesulfonamide
CID 63888397
N-[3-(aminomethyl)pentan-3-yl]-2,3,4-trifluorobenzenesulfonamide;hydrochloride
CID 120710325
N-(1-amino-2,3-dimethylbutan-2-yl)-3-fluoro-2-nitrobenzenesulfonamide
CID 115993179
N-(1-amino-2,3-dimethylbutan-2-yl)-2,4-dibromobenzenesulfonamide
CID 115310737
N-(1-amino-2,3-dimethylbutan-2-yl)-4-fluoro-3-nitrobenzenesulfonamide
CID 115310593
N-(1-amino-2,3-dimethylbutan-2-yl)-2-bromobenzenesulfonamide
CID 113284014
N-(1-amino-2,3-dimethylbutan-2-yl)-3-fluorobenzenesulfonamide
CID 115310585
N-(1-amino-2,3-dimethylbutan-2-yl)-4-methylbenzenesulfonamide
CID 115310726
N-(1-amino-2,3-dimethylbutan-2-yl)-4-cyano-2-methylbenzenesulfonamide
CID 106999005
N-(1-amino-2,3-dimethylbutan-2-yl)-2-cyanobenzenesulfonamide
CID 115310566

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-2,3-dimethylbutan-2-yl)-2,3,4-trifluorobenzenesulfonamide?
The IUPAC name of N-(1-amino-2,3-dimethylbutan-2-yl)-2,3,4-trifluorobenzenesulfonamide (CID 115310595) is N-(1-amino-2,3-dimethylbutan-2-yl)-2,3,4-trifluorobenzenesulfonamide.
What is the SMILES notation for N-(1-amino-2,3-dimethylbutan-2-yl)-2,3,4-trifluorobenzenesulfonamide?
The canonical SMILES for N-(1-amino-2,3-dimethylbutan-2-yl)-2,3,4-trifluorobenzenesulfonamide is CC(C)C(C)(CN)NS(=O)(=O)c1ccc(F)c(F)c1F.
What is the InChIKey of N-(1-amino-2,3-dimethylbutan-2-yl)-2,3,4-trifluorobenzenesulfonamide?
The InChIKey is HOXGROYQKQGWAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O2S/c1-7(2)12(3,6-16)17-20(18,19)9-5-4-8(13)10(14)11(9)15/h4-5,7,17H,6,16H2,1-3H3.
What are the key properties of N-(1-amino-2,3-dimethylbutan-2-yl)-2,3,4-trifluorobenzenesulfonamide?
N-(1-amino-2,3-dimethylbutan-2-yl)-2,3,4-trifluorobenzenesulfonamide has a molecular weight of 310.34 g/mol, XLogP of 1.76, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-2,3-dimethylbutan-2-yl)-2,3,4-trifluorobenzenesulfonamide is sourced from PubChem (CID 115310595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).