2-[3,5-bis(trifluoromethyl)phenyl]sulfonylaniline

C14H9F6NO2S — CID 139901907

IUPAC2-[3,5-bis(trifluoromethyl)phenyl]sulfonylaniline
SMILESNc1ccccc1S(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C14H9F6NO2S/c15-13(16,17)8-5-9(14(18,19)20)7-10(6-8)24(22,23)12-4-2-1-3-11(12)21/h1-7H,21H2
InChIKeyAZDUXVKWKCCADD-UHFFFAOYSA-N
MW369.29 g/mol
LogP4.14
Rot. Bonds2

About 2-[3,5-bis(trifluoromethyl)phenyl]sulfonylaniline

2-[3,5-bis(trifluoromethyl)phenyl]sulfonylaniline (PubChem CID 139901907) has the molecular formula C14H9F6NO2S and a molecular weight of 369.29 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]sulfonylaniline.

Molecular Properties

Compound Name2-[3,5-bis(trifluoromethyl)phenyl]sulfonylaniline
PubChem CID139901907
Molecular FormulaC14H9F6NO2S
Molecular Weight369.29 g/mol
Exact Mass369.03
IUPAC Name2-[3,5-bis(trifluoromethyl)phenyl]sulfonylaniline
SMILESNc1ccccc1S(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C14H9F6NO2S/c15-13(16,17)8-5-9(14(18,19)20)7-10(6-8)24(22,23)12-4-2-1-3-11(12)21/h1-7H,21H2
InChIKeyAZDUXVKWKCCADD-UHFFFAOYSA-N
XLogP4.14
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.29
LogP ≤ 54.14
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 2-[3,5-bis(trifluoromethyl)phenyl]sulfonylaniline?
The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]sulfonylaniline (CID 139901907) is 2-[3,5-bis(trifluoromethyl)phenyl]sulfonylaniline.
What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)phenyl]sulfonylaniline?
The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]sulfonylaniline is Nc1ccccc1S(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[3,5-bis(trifluoromethyl)phenyl]sulfonylaniline?
The InChIKey is AZDUXVKWKCCADD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F6NO2S/c15-13(16,17)8-5-9(14(18,19)20)7-10(6-8)24(22,23)12-4-2-1-3-11(12)21/h1-7H,21H2.
What are the key properties of 2-[3,5-bis(trifluoromethyl)phenyl]sulfonylaniline?
2-[3,5-bis(trifluoromethyl)phenyl]sulfonylaniline has a molecular weight of 369.29 g/mol, XLogP of 4.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(trifluoromethyl)phenyl]sulfonylaniline is sourced from PubChem (CID 139901907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).