4-[(E)-2-[2-[benzenesulfonyl(propan-2-yl)amino]-5-(trifluoromethyl)phenyl]ethenyl]benzoic acid

C25H22F3NO4S — CID 12017709

IUPAC4-[(E)-2-[2-[benzenesulfonyl(propan-2-yl)amino]-5-(trifluoromethyl)phenyl]ethenyl]benzoic acid
SMILESCC(C)N(c1ccc(C(F)(F)F)cc1/C=C/c1ccc(C(=O)O)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C25H22F3NO4S/c1-17(2)29(34(32,33)22-6-4-3-5-7-22)23-15-14-21(25(26,27)28)16-20(23)13-10-18-8-11-19(12-9-18)24(30)31/h3-17H,1-2H3,(H,30,31)/b13-10+
InChIKeyHKUZJHCMRDMIJO-JLHYYAGUSA-N
MW489.52 g/mol
LogP6.18
Rot. Bonds7

About 4-[(E)-2-[2-[benzenesulfonyl(propan-2-yl)amino]-5-(trifluoromethyl)phenyl]ethenyl]benzoic acid

4-[(E)-2-[2-[benzenesulfonyl(propan-2-yl)amino]-5-(trifluoromethyl)phenyl]ethenyl]benzoic acid (PubChem CID 12017709) has the molecular formula C25H22F3NO4S and a molecular weight of 489.52 g/mol. Its IUPAC name is 4-[(E)-2-[2-[benzenesulfonyl(propan-2-yl)amino]-5-(trifluoromethyl)phenyl]ethenyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-2-[2-[benzenesulfonyl(propan-2-yl)amino]-5-(trifluoromethyl)phenyl]ethenyl]benzoic acid
PubChem CID12017709
Molecular FormulaC25H22F3NO4S
Molecular Weight489.52 g/mol
Exact Mass489.12
IUPAC Name4-[(E)-2-[2-[benzenesulfonyl(propan-2-yl)amino]-5-(trifluoromethyl)phenyl]ethenyl]benzoic acid
SMILESCC(C)N(c1ccc(C(F)(F)F)cc1/C=C/c1ccc(C(=O)O)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C25H22F3NO4S/c1-17(2)29(34(32,33)22-6-4-3-5-7-22)23-15-14-21(25(26,27)28)16-20(23)13-10-18-8-11-19(12-9-18)24(30)31/h3-17H,1-2H3,(H,30,31)/b13-10+
InChIKeyHKUZJHCMRDMIJO-JLHYYAGUSA-N
XLogP6.18
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.52
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[(E)-2-[2-[benzenesulfonyl(propan-2-yl)amino]-5-(trifluoromethyl)phenyl]ethenyl]benzoic acid 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-[(E)-2-[2-[benzenesulfonyl(propan-2-yl)amino]-5-methylphenyl]ethenyl]benzoic acid
CID 23378603
methyl 4-[[2-[benzenesulfonyl(propan-2-yl)amino]-5-(trifluoromethyl)anilino]methyl]benzoate
CID 22672017
4-[[2-[(4-hydroxyphenyl)sulfonyl-propan-2-ylamino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid
CID 22672099
4-[[2-[(4-methylphenyl)sulfonyl-propan-2-ylamino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid
CID 12017694
4-[2-[benzenesulfonyl(fluoro)amino]ethenyl]benzoic acid
CID 173201647
6-[2-[benzenesulfonyl(propan-2-yl)amino]-5-(trifluoromethyl)phenoxy]hexanoic acid
CID 139818471
5-[2-[benzenesulfonyl(propan-2-yl)amino]-5-(trifluoromethyl)phenoxy]hexanoic acid
CID 139818476
2-[3-[[2-[benzenesulfonyl(propan-2-yl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]acetic acid
CID 22672061
4-[[2-[benzenesulfonyl(methyl)amino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid;N,N-dimethylformamide
CID 22672174
N-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-N-propan-2-yl-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid
CID 122513860
4-methoxy-N-[2-phenylmethoxy-4-(trifluoromethyl)phenyl]-N-propan-2-ylbenzenesulfonamide
CID 141001977
N-[2-chloro-5-(trifluoromethyl)phenyl]-N-methylbenzenesulfonamide
CID 84511027

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[2-[benzenesulfonyl(propan-2-yl)amino]-5-(trifluoromethyl)phenyl]ethenyl]benzoic acid?
The IUPAC name of 4-[(E)-2-[2-[benzenesulfonyl(propan-2-yl)amino]-5-(trifluoromethyl)phenyl]ethenyl]benzoic acid (CID 12017709) is 4-[(E)-2-[2-[benzenesulfonyl(propan-2-yl)amino]-5-(trifluoromethyl)phenyl]ethenyl]benzoic acid.
What is the SMILES notation for 4-[(E)-2-[2-[benzenesulfonyl(propan-2-yl)amino]-5-(trifluoromethyl)phenyl]ethenyl]benzoic acid?
The canonical SMILES for 4-[(E)-2-[2-[benzenesulfonyl(propan-2-yl)amino]-5-(trifluoromethyl)phenyl]ethenyl]benzoic acid is CC(C)N(c1ccc(C(F)(F)F)cc1/C=C/c1ccc(C(=O)O)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 4-[(E)-2-[2-[benzenesulfonyl(propan-2-yl)amino]-5-(trifluoromethyl)phenyl]ethenyl]benzoic acid?
The InChIKey is HKUZJHCMRDMIJO-JLHYYAGUSA-N. The full InChI is InChI=1S/C25H22F3NO4S/c1-17(2)29(34(32,33)22-6-4-3-5-7-22)23-15-14-21(25(26,27)28)16-20(23)13-10-18-8-11-19(12-9-18)24(30)31/h3-17H,1-2H3,(H,30,31)/b13-10+.
What are the key properties of 4-[(E)-2-[2-[benzenesulfonyl(propan-2-yl)amino]-5-(trifluoromethyl)phenyl]ethenyl]benzoic acid?
4-[(E)-2-[2-[benzenesulfonyl(propan-2-yl)amino]-5-(trifluoromethyl)phenyl]ethenyl]benzoic acid has a molecular weight of 489.52 g/mol, XLogP of 6.18, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[2-[benzenesulfonyl(propan-2-yl)amino]-5-(trifluoromethyl)phenyl]ethenyl]benzoic acid is sourced from PubChem (CID 12017709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).