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

C12H17F3N2O2S — CID 103171593

IUPAC2-amino-N,3,6-trimethyl-N-(3,3,3-trifluoropropyl)benzenesulfonamide
SMILESCc1ccc(C)c(S(=O)(=O)N(C)CCC(F)(F)F)c1N
InChIInChI=1S/C12H17F3N2O2S/c1-8-4-5-9(2)11(10(8)16)20(18,19)17(3)7-6-12(13,14)15/h4-5H,6-7,16H2,1-3H3
InChIKeySRDFWXCHRLMXFQ-UHFFFAOYSA-N
MW310.34 g/mol
LogP2.46
Rot. Bonds4

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

2-amino-N,3,6-trimethyl-N-(3,3,3-trifluoropropyl)benzenesulfonamide (PubChem CID 103171593) has the molecular formula C12H17F3N2O2S and a molecular weight of 310.34 g/mol. Its IUPAC name is 2-amino-N,3,6-trimethyl-N-(3,3,3-trifluoropropyl)benzenesulfonamide.

Molecular Properties

Compound Name2-amino-N,3,6-trimethyl-N-(3,3,3-trifluoropropyl)benzenesulfonamide
PubChem CID103171593
Molecular FormulaC12H17F3N2O2S
Molecular Weight310.34 g/mol
Exact Mass310.10
IUPAC Name2-amino-N,3,6-trimethyl-N-(3,3,3-trifluoropropyl)benzenesulfonamide
SMILESCc1ccc(C)c(S(=O)(=O)N(C)CCC(F)(F)F)c1N
InChIInChI=1S/C12H17F3N2O2S/c1-8-4-5-9(2)11(10(8)16)20(18,19)17(3)7-6-12(13,14)15/h4-5H,6-7,16H2,1-3H3
InChIKeySRDFWXCHRLMXFQ-UHFFFAOYSA-N
XLogP2.46
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.34
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-amino-N,3,6-trimethyl-N-(3,3,3-trifluoropropyl)benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-amino-N,3,6-trimethyl-N-(3,3,3-trifluoropropyl)benzenesulfonamide?
The IUPAC name of 2-amino-N,3,6-trimethyl-N-(3,3,3-trifluoropropyl)benzenesulfonamide (CID 103171593) is 2-amino-N,3,6-trimethyl-N-(3,3,3-trifluoropropyl)benzenesulfonamide.
What is the SMILES notation for 2-amino-N,3,6-trimethyl-N-(3,3,3-trifluoropropyl)benzenesulfonamide?
The canonical SMILES for 2-amino-N,3,6-trimethyl-N-(3,3,3-trifluoropropyl)benzenesulfonamide is Cc1ccc(C)c(S(=O)(=O)N(C)CCC(F)(F)F)c1N.
What is the InChIKey of 2-amino-N,3,6-trimethyl-N-(3,3,3-trifluoropropyl)benzenesulfonamide?
The InChIKey is SRDFWXCHRLMXFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O2S/c1-8-4-5-9(2)11(10(8)16)20(18,19)17(3)7-6-12(13,14)15/h4-5H,6-7,16H2,1-3H3.
What are the key properties of 2-amino-N,3,6-trimethyl-N-(3,3,3-trifluoropropyl)benzenesulfonamide?
2-amino-N,3,6-trimethyl-N-(3,3,3-trifluoropropyl)benzenesulfonamide has a molecular weight of 310.34 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N,3,6-trimethyl-N-(3,3,3-trifluoropropyl)benzenesulfonamide is sourced from PubChem (CID 103171593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).