4-amino-3-fluoro-N,N-bis(trideuteriomethyl)benzenesulfonamide

C8H11FN2O2S — CID 172634820

IUPAC4-amino-3-fluoro-N,N-bis(trideuteriomethyl)benzenesulfonamide
SMILES[2H]C([2H])([2H])N(C([2H])([2H])[2H])S(=O)(=O)c1ccc(N)c(F)c1
InChIInChI=1S/C8H11FN2O2S/c1-11(2)14(12,13)6-3-4-8(10)7(9)5-6/h3-5H,10H2,1-2H3/i1D3,2D3
InChIKeyTYDFEIANNXPOJS-WFGJKAKNSA-N
MW224.29 g/mol
LogP0.66
Rot. Bonds4

About 4-amino-3-fluoro-N,N-bis(trideuteriomethyl)benzenesulfonamide

4-amino-3-fluoro-N,N-bis(trideuteriomethyl)benzenesulfonamide (PubChem CID 172634820) has the molecular formula C8H11FN2O2S and a molecular weight of 224.29 g/mol. Its IUPAC name is 4-amino-3-fluoro-N,N-bis(trideuteriomethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-amino-3-fluoro-N,N-bis(trideuteriomethyl)benzenesulfonamide
PubChem CID172634820
Molecular FormulaC8H11FN2O2S
Molecular Weight224.29 g/mol
Exact Mass224.09
IUPAC Name4-amino-3-fluoro-N,N-bis(trideuteriomethyl)benzenesulfonamide
SMILES[2H]C([2H])([2H])N(C([2H])([2H])[2H])S(=O)(=O)c1ccc(N)c(F)c1
InChIInChI=1S/C8H11FN2O2S/c1-11(2)14(12,13)6-3-4-8(10)7(9)5-6/h3-5H,10H2,1-2H3/i1D3,2D3
InChIKeyTYDFEIANNXPOJS-WFGJKAKNSA-N
XLogP0.66
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.29
LogP ≤ 50.66
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 4-amino-3-fluoro-N,N-bis(trideuteriomethyl)benzenesulfonamide?
The IUPAC name of 4-amino-3-fluoro-N,N-bis(trideuteriomethyl)benzenesulfonamide (CID 172634820) is 4-amino-3-fluoro-N,N-bis(trideuteriomethyl)benzenesulfonamide.
What is the SMILES notation for 4-amino-3-fluoro-N,N-bis(trideuteriomethyl)benzenesulfonamide?
The canonical SMILES for 4-amino-3-fluoro-N,N-bis(trideuteriomethyl)benzenesulfonamide is [2H]C([2H])([2H])N(C([2H])([2H])[2H])S(=O)(=O)c1ccc(N)c(F)c1.
What is the InChIKey of 4-amino-3-fluoro-N,N-bis(trideuteriomethyl)benzenesulfonamide?
The InChIKey is TYDFEIANNXPOJS-WFGJKAKNSA-N. The full InChI is InChI=1S/C8H11FN2O2S/c1-11(2)14(12,13)6-3-4-8(10)7(9)5-6/h3-5H,10H2,1-2H3/i1D3,2D3.
What are the key properties of 4-amino-3-fluoro-N,N-bis(trideuteriomethyl)benzenesulfonamide?
4-amino-3-fluoro-N,N-bis(trideuteriomethyl)benzenesulfonamide has a molecular weight of 224.29 g/mol, XLogP of 0.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-fluoro-N,N-bis(trideuteriomethyl)benzenesulfonamide is sourced from PubChem (CID 172634820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).