5-amino-2-methyl-3-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzenesulfonamide

C12H18F3N3O2S — CID 79900415

IUPAC5-amino-2-methyl-3-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzenesulfonamide
SMILESCc1c(N(CC(F)(F)F)C(C)C)cc(N)cc1S(N)(=O)=O
InChIInChI=1S/C12H18F3N3O2S/c1-7(2)18(6-12(13,14)15)10-4-9(16)5-11(8(10)3)21(17,19)20/h4-5,7H,6,16H2,1-3H3,(H2,17,19,20)
InChIKeyXBOMFFUZBOERMM-UHFFFAOYSA-N
MW325.36 g/mol
LogP2.00
Rot. Bonds4

About 5-amino-2-methyl-3-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzenesulfonamide

5-amino-2-methyl-3-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzenesulfonamide (PubChem CID 79900415) has the molecular formula C12H18F3N3O2S and a molecular weight of 325.36 g/mol. Its IUPAC name is 5-amino-2-methyl-3-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzenesulfonamide.

Molecular Properties

Compound Name5-amino-2-methyl-3-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzenesulfonamide
PubChem CID79900415
Molecular FormulaC12H18F3N3O2S
Molecular Weight325.36 g/mol
Exact Mass325.11
IUPAC Name5-amino-2-methyl-3-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzenesulfonamide
SMILESCc1c(N(CC(F)(F)F)C(C)C)cc(N)cc1S(N)(=O)=O
InChIInChI=1S/C12H18F3N3O2S/c1-7(2)18(6-12(13,14)15)10-4-9(16)5-11(8(10)3)21(17,19)20/h4-5,7H,6,16H2,1-3H3,(H2,17,19,20)
InChIKeyXBOMFFUZBOERMM-UHFFFAOYSA-N
XLogP2.00
TPSA89.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-methyl-3-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzenesulfonamide?
The IUPAC name of 5-amino-2-methyl-3-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzenesulfonamide (CID 79900415) is 5-amino-2-methyl-3-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzenesulfonamide.
What is the SMILES notation for 5-amino-2-methyl-3-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzenesulfonamide?
The canonical SMILES for 5-amino-2-methyl-3-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzenesulfonamide is Cc1c(N(CC(F)(F)F)C(C)C)cc(N)cc1S(N)(=O)=O.
What is the InChIKey of 5-amino-2-methyl-3-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzenesulfonamide?
The InChIKey is XBOMFFUZBOERMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N3O2S/c1-7(2)18(6-12(13,14)15)10-4-9(16)5-11(8(10)3)21(17,19)20/h4-5,7H,6,16H2,1-3H3,(H2,17,19,20).
What are the key properties of 5-amino-2-methyl-3-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzenesulfonamide?
5-amino-2-methyl-3-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzenesulfonamide has a molecular weight of 325.36 g/mol, XLogP of 2.00, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-methyl-3-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzenesulfonamide is sourced from PubChem (CID 79900415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).