3-amino-N,2,5,6-tetramethyl-N-(3,3,3-trifluoropropyl)benzenesulfonamide

C13H19F3N2O2S — CID 106505023

IUPAC3-amino-N,2,5,6-tetramethyl-N-(3,3,3-trifluoropropyl)benzenesulfonamide
SMILESCc1cc(N)c(C)c(S(=O)(=O)N(C)CCC(F)(F)F)c1C
InChIInChI=1S/C13H19F3N2O2S/c1-8-7-11(17)10(3)12(9(8)2)21(19,20)18(4)6-5-13(14,15)16/h7H,5-6,17H2,1-4H3
InChIKeyGXVAQABTJARJFO-UHFFFAOYSA-N
MW324.37 g/mol
LogP2.77
Rot. Bonds4

About 3-amino-N,2,5,6-tetramethyl-N-(3,3,3-trifluoropropyl)benzenesulfonamide

3-amino-N,2,5,6-tetramethyl-N-(3,3,3-trifluoropropyl)benzenesulfonamide (PubChem CID 106505023) has the molecular formula C13H19F3N2O2S and a molecular weight of 324.37 g/mol. Its IUPAC name is 3-amino-N,2,5,6-tetramethyl-N-(3,3,3-trifluoropropyl)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-N,2,5,6-tetramethyl-N-(3,3,3-trifluoropropyl)benzenesulfonamide
PubChem CID106505023
Molecular FormulaC13H19F3N2O2S
Molecular Weight324.37 g/mol
Exact Mass324.11
IUPAC Name3-amino-N,2,5,6-tetramethyl-N-(3,3,3-trifluoropropyl)benzenesulfonamide
SMILESCc1cc(N)c(C)c(S(=O)(=O)N(C)CCC(F)(F)F)c1C
InChIInChI=1S/C13H19F3N2O2S/c1-8-7-11(17)10(3)12(9(8)2)21(19,20)18(4)6-5-13(14,15)16/h7H,5-6,17H2,1-4H3
InChIKeyGXVAQABTJARJFO-UHFFFAOYSA-N
XLogP2.77
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-(2-cyanoethyl)-N,2,5,6-tetramethylbenzenesulfonamide
CID 106503686
ethyl 2-[(3-amino-2,5,6-trimethylphenyl)sulfonyl-methylamino]acetate
CID 106504662
3-amino-N-(2-hydroxyethyl)-2,5,6-trimethyl-N-propylbenzenesulfonamide
CID 106504018
3-amino-N-[(3-hydroxycyclobutyl)methyl]-N,2,5,6-tetramethylbenzenesulfonamide
CID 106505055
3-amino-N-cyclopentyl-N,2,5,6-tetramethylbenzenesulfonamide
CID 106503761
3-amino-N-(2-hydroxyethyl)-2,5,6-trimethyl-N-prop-2-enylbenzenesulfonamide
CID 106505409
3-amino-4-chloro-N-methyl-N-(3,3,3-trifluoropropyl)benzenesulfonamide
CID 62058073
3-amino-N-[2-(dimethylamino)ethyl]-N,2,6-trimethylbenzenesulfonamide
CID 63693737
3-amino-N,2,6-trimethyl-N-(2-methylsulfonylethyl)benzenesulfonamide
CID 79849889
methyl 4-methyl-3-[methyl(3,3,3-trifluoropropyl)sulfamoyl]thiophene-2-carboxylate
CID 102748933
3-amino-N-[3-(dimethylamino)propyl]-N,4,5-trimethylbenzenesulfonamide
CID 63695661
3-amino-N,2,6-trimethyl-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 112656524

Frequently Asked Questions

What is the IUPAC name of 3-amino-N,2,5,6-tetramethyl-N-(3,3,3-trifluoropropyl)benzenesulfonamide?
The IUPAC name of 3-amino-N,2,5,6-tetramethyl-N-(3,3,3-trifluoropropyl)benzenesulfonamide (CID 106505023) is 3-amino-N,2,5,6-tetramethyl-N-(3,3,3-trifluoropropyl)benzenesulfonamide.
What is the SMILES notation for 3-amino-N,2,5,6-tetramethyl-N-(3,3,3-trifluoropropyl)benzenesulfonamide?
The canonical SMILES for 3-amino-N,2,5,6-tetramethyl-N-(3,3,3-trifluoropropyl)benzenesulfonamide is Cc1cc(N)c(C)c(S(=O)(=O)N(C)CCC(F)(F)F)c1C.
What is the InChIKey of 3-amino-N,2,5,6-tetramethyl-N-(3,3,3-trifluoropropyl)benzenesulfonamide?
The InChIKey is GXVAQABTJARJFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N2O2S/c1-8-7-11(17)10(3)12(9(8)2)21(19,20)18(4)6-5-13(14,15)16/h7H,5-6,17H2,1-4H3.
What are the key properties of 3-amino-N,2,5,6-tetramethyl-N-(3,3,3-trifluoropropyl)benzenesulfonamide?
3-amino-N,2,5,6-tetramethyl-N-(3,3,3-trifluoropropyl)benzenesulfonamide has a molecular weight of 324.37 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N,2,5,6-tetramethyl-N-(3,3,3-trifluoropropyl)benzenesulfonamide is sourced from PubChem (CID 106505023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).