2-amino-3,6-dimethyl-N-(3,3,3-trifluoropropyl)benzenesulfonamide

C11H15F3N2O2S — CID 103171475

IUPAC2-amino-3,6-dimethyl-N-(3,3,3-trifluoropropyl)benzenesulfonamide
SMILESCc1ccc(C)c(S(=O)(=O)NCCC(F)(F)F)c1N
InChIInChI=1S/C11H15F3N2O2S/c1-7-3-4-8(2)10(9(7)15)19(17,18)16-6-5-11(12,13)14/h3-4,16H,5-6,15H2,1-2H3
InChIKeyDJPVHYFQPBTBLM-UHFFFAOYSA-N
MW296.31 g/mol
LogP2.12
Rot. Bonds4

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

2-amino-3,6-dimethyl-N-(3,3,3-trifluoropropyl)benzenesulfonamide (PubChem CID 103171475) has the molecular formula C11H15F3N2O2S and a molecular weight of 296.31 g/mol. Its IUPAC name is 2-amino-3,6-dimethyl-N-(3,3,3-trifluoropropyl)benzenesulfonamide.

Molecular Properties

Compound Name2-amino-3,6-dimethyl-N-(3,3,3-trifluoropropyl)benzenesulfonamide
PubChem CID103171475
Molecular FormulaC11H15F3N2O2S
Molecular Weight296.31 g/mol
Exact Mass296.08
IUPAC Name2-amino-3,6-dimethyl-N-(3,3,3-trifluoropropyl)benzenesulfonamide
SMILESCc1ccc(C)c(S(=O)(=O)NCCC(F)(F)F)c1N
InChIInChI=1S/C11H15F3N2O2S/c1-7-3-4-8(2)10(9(7)15)19(17,18)16-6-5-11(12,13)14/h3-4,16H,5-6,15H2,1-2H3
InChIKeyDJPVHYFQPBTBLM-UHFFFAOYSA-N
XLogP2.12
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.31
LogP ≤ 52.12
H-Bond Donors ≤ 52
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 2-amino-3,6-dimethyl-N-(3,3,3-trifluoropropyl)benzenesulfonamide?
The IUPAC name of 2-amino-3,6-dimethyl-N-(3,3,3-trifluoropropyl)benzenesulfonamide (CID 103171475) is 2-amino-3,6-dimethyl-N-(3,3,3-trifluoropropyl)benzenesulfonamide.
What is the SMILES notation for 2-amino-3,6-dimethyl-N-(3,3,3-trifluoropropyl)benzenesulfonamide?
The canonical SMILES for 2-amino-3,6-dimethyl-N-(3,3,3-trifluoropropyl)benzenesulfonamide is Cc1ccc(C)c(S(=O)(=O)NCCC(F)(F)F)c1N.
What is the InChIKey of 2-amino-3,6-dimethyl-N-(3,3,3-trifluoropropyl)benzenesulfonamide?
The InChIKey is DJPVHYFQPBTBLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N2O2S/c1-7-3-4-8(2)10(9(7)15)19(17,18)16-6-5-11(12,13)14/h3-4,16H,5-6,15H2,1-2H3.
What are the key properties of 2-amino-3,6-dimethyl-N-(3,3,3-trifluoropropyl)benzenesulfonamide?
2-amino-3,6-dimethyl-N-(3,3,3-trifluoropropyl)benzenesulfonamide has a molecular weight of 296.31 g/mol, XLogP of 2.12, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3,6-dimethyl-N-(3,3,3-trifluoropropyl)benzenesulfonamide is sourced from PubChem (CID 103171475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).