3-amino-2-fluoro-N,N,6-trimethylbenzenesulfonamide

C9H13FN2O2S — CID 162727601

IUPAC3-amino-2-fluoro-N,N,6-trimethylbenzenesulfonamide
SMILESCc1ccc(N)c(F)c1S(=O)(=O)N(C)C
InChIInChI=1S/C9H13FN2O2S/c1-6-4-5-7(11)8(10)9(6)15(13,14)12(2)3/h4-5H,11H2,1-3H3
InChIKeyIXEKCUQSODZHKR-UHFFFAOYSA-N
MW232.28 g/mol
LogP0.97
Rot. Bonds2

About 3-amino-2-fluoro-N,N,6-trimethylbenzenesulfonamide

3-amino-2-fluoro-N,N,6-trimethylbenzenesulfonamide (PubChem CID 162727601) has the molecular formula C9H13FN2O2S and a molecular weight of 232.28 g/mol. Its IUPAC name is 3-amino-2-fluoro-N,N,6-trimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-2-fluoro-N,N,6-trimethylbenzenesulfonamide
PubChem CID162727601
Molecular FormulaC9H13FN2O2S
Molecular Weight232.28 g/mol
Exact Mass232.07
IUPAC Name3-amino-2-fluoro-N,N,6-trimethylbenzenesulfonamide
SMILESCc1ccc(N)c(F)c1S(=O)(=O)N(C)C
InChIInChI=1S/C9H13FN2O2S/c1-6-4-5-7(11)8(10)9(6)15(13,14)12(2)3/h4-5H,11H2,1-3H3
InChIKeyIXEKCUQSODZHKR-UHFFFAOYSA-N
XLogP0.97
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 50.97
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-fluoro-N,N,6-trimethylbenzenesulfonamide?
The IUPAC name of 3-amino-2-fluoro-N,N,6-trimethylbenzenesulfonamide (CID 162727601) is 3-amino-2-fluoro-N,N,6-trimethylbenzenesulfonamide.
What is the SMILES notation for 3-amino-2-fluoro-N,N,6-trimethylbenzenesulfonamide?
The canonical SMILES for 3-amino-2-fluoro-N,N,6-trimethylbenzenesulfonamide is Cc1ccc(N)c(F)c1S(=O)(=O)N(C)C.
What is the InChIKey of 3-amino-2-fluoro-N,N,6-trimethylbenzenesulfonamide?
The InChIKey is IXEKCUQSODZHKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13FN2O2S/c1-6-4-5-7(11)8(10)9(6)15(13,14)12(2)3/h4-5H,11H2,1-3H3.
What are the key properties of 3-amino-2-fluoro-N,N,6-trimethylbenzenesulfonamide?
3-amino-2-fluoro-N,N,6-trimethylbenzenesulfonamide has a molecular weight of 232.28 g/mol, XLogP of 0.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-fluoro-N,N,6-trimethylbenzenesulfonamide is sourced from PubChem (CID 162727601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).