4-[4-[4-amino-3-(trifluoromethyl)phenyl]sulfonyl-3-(trifluoromethyl)phenyl]sulfonyl-3-(trifluoromethyl)aniline

C21H13F9N2O4S2 — CID 148946042

IUPAC4-[4-[4-amino-3-(trifluoromethyl)phenyl]sulfonyl-3-(trifluoromethyl)phenyl]sulfonyl-3-(trifluoromethyl)aniline
SMILESNc1ccc(S(=O)(=O)c2ccc(S(=O)(=O)c3ccc(N)c(C(F)(F)F)c3)c(C(F)(F)F)c2)c(C(F)(F)F)c1
InChIInChI=1S/C21H13F9N2O4S2/c22-19(23,24)13-8-11(2-4-16(13)32)37(33,34)18-6-3-12(9-15(18)21(28,29)30)38(35,36)17-5-1-10(31)7-14(17)20(25,26)27/h1-9H,31-32H2
InChIKeyPOYMUMHQLYAPCX-UHFFFAOYSA-N
MW592.46 g/mol
LogP5.57
Rot. Bonds4

About 4-[4-[4-amino-3-(trifluoromethyl)phenyl]sulfonyl-3-(trifluoromethyl)phenyl]sulfonyl-3-(trifluoromethyl)aniline

4-[4-[4-amino-3-(trifluoromethyl)phenyl]sulfonyl-3-(trifluoromethyl)phenyl]sulfonyl-3-(trifluoromethyl)aniline (PubChem CID 148946042) has the molecular formula C21H13F9N2O4S2 and a molecular weight of 592.46 g/mol. Its IUPAC name is 4-[4-[4-amino-3-(trifluoromethyl)phenyl]sulfonyl-3-(trifluoromethyl)phenyl]sulfonyl-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-[4-[4-amino-3-(trifluoromethyl)phenyl]sulfonyl-3-(trifluoromethyl)phenyl]sulfonyl-3-(trifluoromethyl)aniline
PubChem CID148946042
Molecular FormulaC21H13F9N2O4S2
Molecular Weight592.46 g/mol
Exact Mass592.02
IUPAC Name4-[4-[4-amino-3-(trifluoromethyl)phenyl]sulfonyl-3-(trifluoromethyl)phenyl]sulfonyl-3-(trifluoromethyl)aniline
SMILESNc1ccc(S(=O)(=O)c2ccc(S(=O)(=O)c3ccc(N)c(C(F)(F)F)c3)c(C(F)(F)F)c2)c(C(F)(F)F)c1
InChIInChI=1S/C21H13F9N2O4S2/c22-19(23,24)13-8-11(2-4-16(13)32)37(33,34)18-6-3-12(9-15(18)21(28,29)30)38(35,36)17-5-1-10(31)7-14(17)20(25,26)27/h1-9H,31-32H2
InChIKeyPOYMUMHQLYAPCX-UHFFFAOYSA-N
XLogP5.57
TPSA120.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.46
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[4-[4-amino-3-(trifluoromethyl)phenyl]sulfonyl-3-(trifluoromethyl)phenyl]sulfonyl-3-(trifluoromethyl)aniline with MolForge

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

Launch Full Analysis

Related Compounds

4-(benzenesulfonyl)-2-(trifluoromethyl)aniline
CID 121234890
4-amino-2-(trifluoromethyl)benzenesulfonamide
CID 10610060
2,4-bis[(4-aminophenyl)sulfonyl]-5-(trifluoromethyl)aniline
CID 165351769
3-[4-amino-2-(trifluoromethyl)phenyl]sulfonyl-4-methylbenzenesulfonamide
CID 70564158
2-(trifluoromethyl)benzene-1,4-diamine;5-(trifluoromethyl)benzene-1,3-diamine
CID 89251950
4-amino-N,N-diethyl-3-(trifluoromethyl)benzenesulfonamide
CID 170459200
4-amino-N-ethyl-N-methyl-3-(trifluoromethyl)benzenesulfonamide
CID 170459204
4-[4-amino-3-(trifluoromethyl)phenyl]sulfonylbutane-1-sulfonamide
CID 54517777
4-(4-methylsulfonylphenyl)-2-(trifluoromethyl)aniline
CID 171391113
4-[2-[ethyl(2-phenylethyl)amino]phenyl]sulfonyl-2-(trifluoromethyl)aniline
CID 57113925
4-[2-[ethyl(2-methoxyethyl)amino]phenyl]sulfonyl-2-(trifluoromethyl)aniline
CID 57251949
4-sulfamoyl-2-(trifluoromethyl)benzenesulfonyl chloride
CID 154168483

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-amino-3-(trifluoromethyl)phenyl]sulfonyl-3-(trifluoromethyl)phenyl]sulfonyl-3-(trifluoromethyl)aniline?
The IUPAC name of 4-[4-[4-amino-3-(trifluoromethyl)phenyl]sulfonyl-3-(trifluoromethyl)phenyl]sulfonyl-3-(trifluoromethyl)aniline (CID 148946042) is 4-[4-[4-amino-3-(trifluoromethyl)phenyl]sulfonyl-3-(trifluoromethyl)phenyl]sulfonyl-3-(trifluoromethyl)aniline.
What is the SMILES notation for 4-[4-[4-amino-3-(trifluoromethyl)phenyl]sulfonyl-3-(trifluoromethyl)phenyl]sulfonyl-3-(trifluoromethyl)aniline?
The canonical SMILES for 4-[4-[4-amino-3-(trifluoromethyl)phenyl]sulfonyl-3-(trifluoromethyl)phenyl]sulfonyl-3-(trifluoromethyl)aniline is Nc1ccc(S(=O)(=O)c2ccc(S(=O)(=O)c3ccc(N)c(C(F)(F)F)c3)c(C(F)(F)F)c2)c(C(F)(F)F)c1.
What is the InChIKey of 4-[4-[4-amino-3-(trifluoromethyl)phenyl]sulfonyl-3-(trifluoromethyl)phenyl]sulfonyl-3-(trifluoromethyl)aniline?
The InChIKey is POYMUMHQLYAPCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F9N2O4S2/c22-19(23,24)13-8-11(2-4-16(13)32)37(33,34)18-6-3-12(9-15(18)21(28,29)30)38(35,36)17-5-1-10(31)7-14(17)20(25,26)27/h1-9H,31-32H2.
What are the key properties of 4-[4-[4-amino-3-(trifluoromethyl)phenyl]sulfonyl-3-(trifluoromethyl)phenyl]sulfonyl-3-(trifluoromethyl)aniline?
4-[4-[4-amino-3-(trifluoromethyl)phenyl]sulfonyl-3-(trifluoromethyl)phenyl]sulfonyl-3-(trifluoromethyl)aniline has a molecular weight of 592.46 g/mol, XLogP of 5.57, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-amino-3-(trifluoromethyl)phenyl]sulfonyl-3-(trifluoromethyl)phenyl]sulfonyl-3-(trifluoromethyl)aniline is sourced from PubChem (CID 148946042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).