2-(2-aminophenyl)-3-oxo-3-[[4-(trifluoromethyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]propane-1-sulfonic acid

C25H22F6N2O5S — CID 175281867

IUPAC2-(2-aminophenyl)-3-oxo-3-[[4-(trifluoromethyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]propane-1-sulfonic acid
SMILESNc1ccccc1C(CS(=O)(=O)O)C(=O)NCc1ccc(C(F)(F)F)cc1OCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H22F6N2O5S/c26-24(27,28)17-8-5-15(6-9-17)13-38-22-11-18(25(29,30)31)10-7-16(22)12-33-23(34)20(14-39(35,36)37)19-3-1-2-4-21(19)32/h1-11,20H,12-14,32H2,(H,33,34)(H,35,36,37)
InChIKeyJDPVRCMWDOHBCZ-UHFFFAOYSA-N
MW576.52 g/mol
LogP5.17
Rot. Bonds9

About 2-(2-aminophenyl)-3-oxo-3-[[4-(trifluoromethyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]propane-1-sulfonic acid

2-(2-aminophenyl)-3-oxo-3-[[4-(trifluoromethyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]propane-1-sulfonic acid (PubChem CID 175281867) has the molecular formula C25H22F6N2O5S and a molecular weight of 576.52 g/mol. Its IUPAC name is 2-(2-aminophenyl)-3-oxo-3-[[4-(trifluoromethyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]propane-1-sulfonic acid.

Molecular Properties

Compound Name2-(2-aminophenyl)-3-oxo-3-[[4-(trifluoromethyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]propane-1-sulfonic acid
PubChem CID175281867
Molecular FormulaC25H22F6N2O5S
Molecular Weight576.52 g/mol
Exact Mass576.12
IUPAC Name2-(2-aminophenyl)-3-oxo-3-[[4-(trifluoromethyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]propane-1-sulfonic acid
SMILESNc1ccccc1C(CS(=O)(=O)O)C(=O)NCc1ccc(C(F)(F)F)cc1OCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H22F6N2O5S/c26-24(27,28)17-8-5-15(6-9-17)13-38-22-11-18(25(29,30)31)10-7-16(22)12-33-23(34)20(14-39(35,36)37)19-3-1-2-4-21(19)32/h1-11,20H,12-14,32H2,(H,33,34)(H,35,36,37)
InChIKeyJDPVRCMWDOHBCZ-UHFFFAOYSA-N
XLogP5.17
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.52
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

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CID 175280304
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2,2,2-trifluoro-N-[(2-phenylmethoxyphenyl)methyl]acetamide
CID 130158368
(2S)-2-amino-3-methyl-N-[(2-phenylmethoxyphenyl)methyl]butanamide;hydrochloride
CID 119296786
N-[(2-phenylmethoxyphenyl)methyl]-2-propan-2-ylsulfonylpropanamide
CID 51123622
2-amino-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 60699275
2-[[4-(trifluoromethyl)phenyl]methoxy]benzaldehyde
CID 60681232
1-(trifluoromethyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]benzene
CID 174057400
2-phenyl-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 102432449
(2R)-2-methylsulfonyl-N-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]propanamide
CID 99829225

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminophenyl)-3-oxo-3-[[4-(trifluoromethyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]propane-1-sulfonic acid?
The IUPAC name of 2-(2-aminophenyl)-3-oxo-3-[[4-(trifluoromethyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]propane-1-sulfonic acid (CID 175281867) is 2-(2-aminophenyl)-3-oxo-3-[[4-(trifluoromethyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]propane-1-sulfonic acid.
What is the SMILES notation for 2-(2-aminophenyl)-3-oxo-3-[[4-(trifluoromethyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]propane-1-sulfonic acid?
The canonical SMILES for 2-(2-aminophenyl)-3-oxo-3-[[4-(trifluoromethyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]propane-1-sulfonic acid is Nc1ccccc1C(CS(=O)(=O)O)C(=O)NCc1ccc(C(F)(F)F)cc1OCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-(2-aminophenyl)-3-oxo-3-[[4-(trifluoromethyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]propane-1-sulfonic acid?
The InChIKey is JDPVRCMWDOHBCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F6N2O5S/c26-24(27,28)17-8-5-15(6-9-17)13-38-22-11-18(25(29,30)31)10-7-16(22)12-33-23(34)20(14-39(35,36)37)19-3-1-2-4-21(19)32/h1-11,20H,12-14,32H2,(H,33,34)(H,35,36,37).
What are the key properties of 2-(2-aminophenyl)-3-oxo-3-[[4-(trifluoromethyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]propane-1-sulfonic acid?
2-(2-aminophenyl)-3-oxo-3-[[4-(trifluoromethyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]propane-1-sulfonic acid has a molecular weight of 576.52 g/mol, XLogP of 5.17, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminophenyl)-3-oxo-3-[[4-(trifluoromethyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]propane-1-sulfonic acid is sourced from PubChem (CID 175281867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).