3-[[N-ethyl-3-methyl-4-[[2-(trifluoromethyl)phenyl]diazenyl]anilino]methyl]benzenesulfonic acid

C23H22F3N3O3S — CID 163437734

IUPAC3-[[N-ethyl-3-methyl-4-[[2-(trifluoromethyl)phenyl]diazenyl]anilino]methyl]benzenesulfonic acid
SMILESCCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc(/N=N/c2ccccc2C(F)(F)F)c(C)c1
InChIInChI=1S/C23H22F3N3O3S/c1-3-29(15-17-7-6-8-19(14-17)33(30,31)32)18-11-12-21(16(2)13-18)27-28-22-10-5-4-9-20(22)23(24,25)26/h4-14H,3,15H2,1-2H3,(H,30,31,32)/b28-27+
InChIKeyAVXMTEMFPZCQJZ-BYYHNAKLSA-N
MW477.51 g/mol
LogP6.70
Rot. Bonds7

About 3-[[N-ethyl-3-methyl-4-[[2-(trifluoromethyl)phenyl]diazenyl]anilino]methyl]benzenesulfonic acid

3-[[N-ethyl-3-methyl-4-[[2-(trifluoromethyl)phenyl]diazenyl]anilino]methyl]benzenesulfonic acid (PubChem CID 163437734) has the molecular formula C23H22F3N3O3S and a molecular weight of 477.51 g/mol. Its IUPAC name is 3-[[N-ethyl-3-methyl-4-[[2-(trifluoromethyl)phenyl]diazenyl]anilino]methyl]benzenesulfonic acid.

Molecular Properties

Compound Name3-[[N-ethyl-3-methyl-4-[[2-(trifluoromethyl)phenyl]diazenyl]anilino]methyl]benzenesulfonic acid
PubChem CID163437734
Molecular FormulaC23H22F3N3O3S
Molecular Weight477.51 g/mol
Exact Mass477.13
IUPAC Name3-[[N-ethyl-3-methyl-4-[[2-(trifluoromethyl)phenyl]diazenyl]anilino]methyl]benzenesulfonic acid
SMILESCCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc(/N=N/c2ccccc2C(F)(F)F)c(C)c1
InChIInChI=1S/C23H22F3N3O3S/c1-3-29(15-17-7-6-8-19(14-17)33(30,31)32)18-11-12-21(16(2)13-18)27-28-22-10-5-4-9-20(22)23(24,25)26/h4-14H,3,15H2,1-2H3,(H,30,31,32)/b28-27+
InChIKeyAVXMTEMFPZCQJZ-BYYHNAKLSA-N
XLogP6.70
TPSA82.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.51
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-[(N-ethyl-3-sulfoanilino)methyl]benzenesulfonic acid
CID 53425538
3-[(3-bromo-N-ethylanilino)methyl]benzenesulfonic acid
CID 21418904
3-aminobenzenesulfonic acid;N-benzyl-N-ethyl-3-methylaniline
CID 88811425
sodium 3-[[4-[cyano-[4-(diethylamino)phenyl]-[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]methyl]-N-ethylanilino]methyl]benzenesulfonic acid
CID 54607511
3-[[5-(diethylamino)-2-ethoxy-N-ethyl-3-methylanilino]methyl]benzenesulfonic acid
CID 88812195
4-hydroxy-3-[[2-(trifluoromethyl)phenyl]diazenyl]benzenesulfonic acid
CID 136865561
4-[2-[[4-[benzyl(ethyl)amino]-2-methylphenyl]diazenyl]-4-methyl-1,3-thiazol-3-ium-3-yl]butane-1-sulfonic acid
CID 87731430
ethyl-[4-[[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]-(4-methylphenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-[(3-sulfophenyl)methyl]azanium
CID 59931742
N-benzyl-4-[(3,5-dimethyl-2H-1,3-thiazol-2-yl)diazenyl]-N-ethyl-3-methylaniline
CID 87795616
N-benzyl-4-[(3,5-dimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]-N-ethyl-3-methylaniline acetate
CID 87609796
ethyl-[4-[[4-[ethyl-[(3-sulfophenyl)methyl]amino]-2-methylphenyl]-(4-hydroxy-2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-[(3-sulfophenyl)methyl]azanium
CID 59966782
[4-[[4-(diethylamino)-2-methylphenyl]-[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-ethyl-[(3-methylphenyl)methyl]azanium
CID 58253051

Frequently Asked Questions

What is the IUPAC name of 3-[[N-ethyl-3-methyl-4-[[2-(trifluoromethyl)phenyl]diazenyl]anilino]methyl]benzenesulfonic acid?
The IUPAC name of 3-[[N-ethyl-3-methyl-4-[[2-(trifluoromethyl)phenyl]diazenyl]anilino]methyl]benzenesulfonic acid (CID 163437734) is 3-[[N-ethyl-3-methyl-4-[[2-(trifluoromethyl)phenyl]diazenyl]anilino]methyl]benzenesulfonic acid.
What is the SMILES notation for 3-[[N-ethyl-3-methyl-4-[[2-(trifluoromethyl)phenyl]diazenyl]anilino]methyl]benzenesulfonic acid?
The canonical SMILES for 3-[[N-ethyl-3-methyl-4-[[2-(trifluoromethyl)phenyl]diazenyl]anilino]methyl]benzenesulfonic acid is CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc(/N=N/c2ccccc2C(F)(F)F)c(C)c1.
What is the InChIKey of 3-[[N-ethyl-3-methyl-4-[[2-(trifluoromethyl)phenyl]diazenyl]anilino]methyl]benzenesulfonic acid?
The InChIKey is AVXMTEMFPZCQJZ-BYYHNAKLSA-N. The full InChI is InChI=1S/C23H22F3N3O3S/c1-3-29(15-17-7-6-8-19(14-17)33(30,31)32)18-11-12-21(16(2)13-18)27-28-22-10-5-4-9-20(22)23(24,25)26/h4-14H,3,15H2,1-2H3,(H,30,31,32)/b28-27+.
What are the key properties of 3-[[N-ethyl-3-methyl-4-[[2-(trifluoromethyl)phenyl]diazenyl]anilino]methyl]benzenesulfonic acid?
3-[[N-ethyl-3-methyl-4-[[2-(trifluoromethyl)phenyl]diazenyl]anilino]methyl]benzenesulfonic acid has a molecular weight of 477.51 g/mol, XLogP of 6.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[N-ethyl-3-methyl-4-[[2-(trifluoromethyl)phenyl]diazenyl]anilino]methyl]benzenesulfonic acid is sourced from PubChem (CID 163437734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).