2-amino-3,6-dimethyl-N-(4,4,4-trifluorobutyl)benzenesulfonamide

C12H17F3N2O2S — CID 103171687

IUPAC2-amino-3,6-dimethyl-N-(4,4,4-trifluorobutyl)benzenesulfonamide
SMILESCc1ccc(C)c(S(=O)(=O)NCCCC(F)(F)F)c1N
InChIInChI=1S/C12H17F3N2O2S/c1-8-4-5-9(2)11(10(8)16)20(18,19)17-7-3-6-12(13,14)15/h4-5,17H,3,6-7,16H2,1-2H3
InChIKeyXOVICFCDQZRWPP-UHFFFAOYSA-N
MW310.34 g/mol
LogP2.51
Rot. Bonds5

About 2-amino-3,6-dimethyl-N-(4,4,4-trifluorobutyl)benzenesulfonamide

2-amino-3,6-dimethyl-N-(4,4,4-trifluorobutyl)benzenesulfonamide (PubChem CID 103171687) has the molecular formula C12H17F3N2O2S and a molecular weight of 310.34 g/mol. Its IUPAC name is 2-amino-3,6-dimethyl-N-(4,4,4-trifluorobutyl)benzenesulfonamide.

Molecular Properties

Compound Name2-amino-3,6-dimethyl-N-(4,4,4-trifluorobutyl)benzenesulfonamide
PubChem CID103171687
Molecular FormulaC12H17F3N2O2S
Molecular Weight310.34 g/mol
Exact Mass310.10
IUPAC Name2-amino-3,6-dimethyl-N-(4,4,4-trifluorobutyl)benzenesulfonamide
SMILESCc1ccc(C)c(S(=O)(=O)NCCCC(F)(F)F)c1N
InChIInChI=1S/C12H17F3N2O2S/c1-8-4-5-9(2)11(10(8)16)20(18,19)17-7-3-6-12(13,14)15/h4-5,17H,3,6-7,16H2,1-2H3
InChIKeyXOVICFCDQZRWPP-UHFFFAOYSA-N
XLogP2.51
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.34
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(4,4,4-trifluorobutyl)benzenesulfonamide?
The IUPAC name of 2-amino-3,6-dimethyl-N-(4,4,4-trifluorobutyl)benzenesulfonamide (CID 103171687) is 2-amino-3,6-dimethyl-N-(4,4,4-trifluorobutyl)benzenesulfonamide.
What is the SMILES notation for 2-amino-3,6-dimethyl-N-(4,4,4-trifluorobutyl)benzenesulfonamide?
The canonical SMILES for 2-amino-3,6-dimethyl-N-(4,4,4-trifluorobutyl)benzenesulfonamide is Cc1ccc(C)c(S(=O)(=O)NCCCC(F)(F)F)c1N.
What is the InChIKey of 2-amino-3,6-dimethyl-N-(4,4,4-trifluorobutyl)benzenesulfonamide?
The InChIKey is XOVICFCDQZRWPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O2S/c1-8-4-5-9(2)11(10(8)16)20(18,19)17-7-3-6-12(13,14)15/h4-5,17H,3,6-7,16H2,1-2H3.
What are the key properties of 2-amino-3,6-dimethyl-N-(4,4,4-trifluorobutyl)benzenesulfonamide?
2-amino-3,6-dimethyl-N-(4,4,4-trifluorobutyl)benzenesulfonamide has a molecular weight of 310.34 g/mol, XLogP of 2.51, 5 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-(4,4,4-trifluorobutyl)benzenesulfonamide is sourced from PubChem (CID 103171687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).