5-amino-2,3-dimethyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzenesulfonamide

C13H19F3N2O2S — CID 61109180

IUPAC5-amino-2,3-dimethyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
SMILESCc1cc(N)cc(S(=O)(=O)N(CC(F)(F)F)C(C)C)c1C
InChIInChI=1S/C13H19F3N2O2S/c1-8(2)18(7-13(14,15)16)21(19,20)12-6-11(17)5-9(3)10(12)4/h5-6,8H,7,17H2,1-4H3
InChIKeyWXBYJRVKDDFWLF-UHFFFAOYSA-N
MW324.37 g/mol
LogP2.85
Rot. Bonds4

About 5-amino-2,3-dimethyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzenesulfonamide

5-amino-2,3-dimethyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzenesulfonamide (PubChem CID 61109180) has the molecular formula C13H19F3N2O2S and a molecular weight of 324.37 g/mol. Its IUPAC name is 5-amino-2,3-dimethyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzenesulfonamide.

Molecular Properties

Compound Name5-amino-2,3-dimethyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
PubChem CID61109180
Molecular FormulaC13H19F3N2O2S
Molecular Weight324.37 g/mol
Exact Mass324.11
IUPAC Name5-amino-2,3-dimethyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
SMILESCc1cc(N)cc(S(=O)(=O)N(CC(F)(F)F)C(C)C)c1C
InChIInChI=1S/C13H19F3N2O2S/c1-8(2)18(7-13(14,15)16)21(19,20)12-6-11(17)5-9(3)10(12)4/h5-6,8H,7,17H2,1-4H3
InChIKeyWXBYJRVKDDFWLF-UHFFFAOYSA-N
XLogP2.85
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 ≤ 52.85
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

5-Amino-2,N,N-trimethyl-benzenesulfonamide
CID 235529
5-amino-N,N-diethyl-2-methylbenzene-1-sulfonamide
CID 3643281
3-(Azepane-1-sulfonyl)-4-methylaniline
CID 3726934
5-Amino-o-xylene-3-sulphonic acid
CID 3684835
3-amino-N,N-diethyl-4,5-dimethylbenzene-1-sulfonamide
CID 4962712
3-amino-N,N,4,5-tetramethylbenzene-1-sulfonamide
CID 4962713
N-(3,4-dimethylphenyl)-2-(trifluoromethyl)benzenesulfonamide
CID 697919
4-Methyl-3-(piperidine-1-sulfonyl)-phenylamine
CID 2947433
N-(3,4-dimethylphenyl)-3-(trifluoromethyl)benzenesulfonamide
CID 805976
Benzenesulfonamide, 5-amino-N-(2-hydroxyethyl)-2,3-dimethyl-
CID 117639
5-amino-2-methyl-N-[3-(trifluoromethyl)phenyl]benzene-1-sulfonamide
CID 3864539
4-Methyl-3-{[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonyl}aniline
CID 16227962

Frequently Asked Questions

What is the IUPAC name of 5-amino-2,3-dimethyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The IUPAC name of 5-amino-2,3-dimethyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzenesulfonamide (CID 61109180) is 5-amino-2,3-dimethyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzenesulfonamide.
What is the SMILES notation for 5-amino-2,3-dimethyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The canonical SMILES for 5-amino-2,3-dimethyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzenesulfonamide is Cc1cc(N)cc(S(=O)(=O)N(CC(F)(F)F)C(C)C)c1C.
What is the InChIKey of 5-amino-2,3-dimethyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The InChIKey is WXBYJRVKDDFWLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N2O2S/c1-8(2)18(7-13(14,15)16)21(19,20)12-6-11(17)5-9(3)10(12)4/h5-6,8H,7,17H2,1-4H3.
What are the key properties of 5-amino-2,3-dimethyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
5-amino-2,3-dimethyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzenesulfonamide has a molecular weight of 324.37 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2,3-dimethyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzenesulfonamide is sourced from PubChem (CID 61109180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).