3-amino-2-methyl-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide

C13H19F3N2O2S — CID 61107019

IUPAC3-amino-2-methyl-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide
SMILESCc1c(N)cccc1S(=O)(=O)N(CC(C)C)CC(F)(F)F
InChIInChI=1S/C13H19F3N2O2S/c1-9(2)7-18(8-13(14,15)16)21(19,20)12-6-4-5-11(17)10(12)3/h4-6,9H,7-8,17H2,1-3H3
InChIKeyIJNCETXRYONMLM-UHFFFAOYSA-N
MW324.37 g/mol
LogP2.79
Rot. Bonds5

About 3-amino-2-methyl-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide

3-amino-2-methyl-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide (PubChem CID 61107019) has the molecular formula C13H19F3N2O2S and a molecular weight of 324.37 g/mol. Its IUPAC name is 3-amino-2-methyl-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-2-methyl-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide
PubChem CID61107019
Molecular FormulaC13H19F3N2O2S
Molecular Weight324.37 g/mol
Exact Mass324.11
IUPAC Name3-amino-2-methyl-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide
SMILESCc1c(N)cccc1S(=O)(=O)N(CC(C)C)CC(F)(F)F
InChIInChI=1S/C13H19F3N2O2S/c1-9(2)7-18(8-13(14,15)16)21(19,20)12-6-4-5-11(17)10(12)3/h4-6,9H,7-8,17H2,1-3H3
InChIKeyIJNCETXRYONMLM-UHFFFAOYSA-N
XLogP2.79
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-methyl-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The IUPAC name of 3-amino-2-methyl-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide (CID 61107019) is 3-amino-2-methyl-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide.
What is the SMILES notation for 3-amino-2-methyl-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The canonical SMILES for 3-amino-2-methyl-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide is Cc1c(N)cccc1S(=O)(=O)N(CC(C)C)CC(F)(F)F.
What is the InChIKey of 3-amino-2-methyl-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The InChIKey is IJNCETXRYONMLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N2O2S/c1-9(2)7-18(8-13(14,15)16)21(19,20)12-6-4-5-11(17)10(12)3/h4-6,9H,7-8,17H2,1-3H3.
What are the key properties of 3-amino-2-methyl-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
3-amino-2-methyl-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide has a molecular weight of 324.37 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-methyl-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide is sourced from PubChem (CID 61107019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).