4-(4-aminophenyl)sulfonyl-3-(trifluoromethyl)aniline

C13H11F3N2O2S — CID 628927

IUPAC4-(4-aminophenyl)sulfonyl-3-(trifluoromethyl)aniline
SMILESNc1ccc(S(=O)(=O)c2ccc(N)cc2C(F)(F)F)cc1
InChIInChI=1S/C13H11F3N2O2S/c14-13(15,16)11-7-9(18)3-6-12(11)21(19,20)10-4-1-8(17)2-5-10/h1-7H,17-18H2
InChIKeyZENQLKMTWBISFT-UHFFFAOYSA-N
MW316.30 g/mol
LogP2.70
Rot. Bonds2

About 4-(4-aminophenyl)sulfonyl-3-(trifluoromethyl)aniline

4-(4-aminophenyl)sulfonyl-3-(trifluoromethyl)aniline (PubChem CID 628927) has the molecular formula C13H11F3N2O2S and a molecular weight of 316.30 g/mol. Its IUPAC name is 4-(4-aminophenyl)sulfonyl-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-(4-aminophenyl)sulfonyl-3-(trifluoromethyl)aniline
PubChem CID628927
Molecular FormulaC13H11F3N2O2S
Molecular Weight316.30 g/mol
Exact Mass316.05
IUPAC Name4-(4-aminophenyl)sulfonyl-3-(trifluoromethyl)aniline
SMILESNc1ccc(S(=O)(=O)c2ccc(N)cc2C(F)(F)F)cc1
InChIInChI=1S/C13H11F3N2O2S/c14-13(15,16)11-7-9(18)3-6-12(11)21(19,20)10-4-1-8(17)2-5-10/h1-7H,17-18H2
InChIKeyZENQLKMTWBISFT-UHFFFAOYSA-N
XLogP2.70
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.30
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(4-aminophenyl)sulfonyl-3-(trifluoromethyl)aniline?
The IUPAC name of 4-(4-aminophenyl)sulfonyl-3-(trifluoromethyl)aniline (CID 628927) is 4-(4-aminophenyl)sulfonyl-3-(trifluoromethyl)aniline.
What is the SMILES notation for 4-(4-aminophenyl)sulfonyl-3-(trifluoromethyl)aniline?
The canonical SMILES for 4-(4-aminophenyl)sulfonyl-3-(trifluoromethyl)aniline is Nc1ccc(S(=O)(=O)c2ccc(N)cc2C(F)(F)F)cc1.
What is the InChIKey of 4-(4-aminophenyl)sulfonyl-3-(trifluoromethyl)aniline?
The InChIKey is ZENQLKMTWBISFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O2S/c14-13(15,16)11-7-9(18)3-6-12(11)21(19,20)10-4-1-8(17)2-5-10/h1-7H,17-18H2.
What are the key properties of 4-(4-aminophenyl)sulfonyl-3-(trifluoromethyl)aniline?
4-(4-aminophenyl)sulfonyl-3-(trifluoromethyl)aniline has a molecular weight of 316.30 g/mol, XLogP of 2.70, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-aminophenyl)sulfonyl-3-(trifluoromethyl)aniline is sourced from PubChem (CID 628927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).