ethyl 2-[[5-[[3-fluoro-4-[[4-(trifluoromethylsulfanyl)phenoxy]methyl]benzoyl]amino]-2-hydroxyphenyl]sulfamoyl]acetate

C25H22F4N2O7S2 — CID 175601941

IUPACethyl 2-[[5-[[3-fluoro-4-[[4-(trifluoromethylsulfanyl)phenoxy]methyl]benzoyl]amino]-2-hydroxyphenyl]sulfamoyl]acetate
SMILESCCOC(=O)CS(=O)(=O)Nc1cc(NC(=O)c2ccc(COc3ccc(SC(F)(F)F)cc3)c(F)c2)ccc1O
InChIInChI=1S/C25H22F4N2O7S2/c1-2-37-23(33)14-40(35,36)31-21-12-17(5-10-22(21)32)30-24(34)15-3-4-16(20(26)11-15)13-38-18-6-8-19(9-7-18)39-25(27,28)29/h3-12,31-32H,2,13-14H2,1H3,(H,30,34)
InChIKeyDMNAYWNQRVZNFZ-UHFFFAOYSA-N
MW602.58 g/mol
LogP5.28
Rot. Bonds11

About ethyl 2-[[5-[[3-fluoro-4-[[4-(trifluoromethylsulfanyl)phenoxy]methyl]benzoyl]amino]-2-hydroxyphenyl]sulfamoyl]acetate

ethyl 2-[[5-[[3-fluoro-4-[[4-(trifluoromethylsulfanyl)phenoxy]methyl]benzoyl]amino]-2-hydroxyphenyl]sulfamoyl]acetate (PubChem CID 175601941) has the molecular formula C25H22F4N2O7S2 and a molecular weight of 602.58 g/mol. Its IUPAC name is ethyl 2-[[5-[[3-fluoro-4-[[4-(trifluoromethylsulfanyl)phenoxy]methyl]benzoyl]amino]-2-hydroxyphenyl]sulfamoyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[5-[[3-fluoro-4-[[4-(trifluoromethylsulfanyl)phenoxy]methyl]benzoyl]amino]-2-hydroxyphenyl]sulfamoyl]acetate
PubChem CID175601941
Molecular FormulaC25H22F4N2O7S2
Molecular Weight602.58 g/mol
Exact Mass602.08
IUPAC Nameethyl 2-[[5-[[3-fluoro-4-[[4-(trifluoromethylsulfanyl)phenoxy]methyl]benzoyl]amino]-2-hydroxyphenyl]sulfamoyl]acetate
SMILESCCOC(=O)CS(=O)(=O)Nc1cc(NC(=O)c2ccc(COc3ccc(SC(F)(F)F)cc3)c(F)c2)ccc1O
InChIInChI=1S/C25H22F4N2O7S2/c1-2-37-23(33)14-40(35,36)31-21-12-17(5-10-22(21)32)30-24(34)15-3-4-16(20(26)11-15)13-38-18-6-8-19(9-7-18)39-25(27,28)29/h3-12,31-32H,2,13-14H2,1H3,(H,30,34)
InChIKeyDMNAYWNQRVZNFZ-UHFFFAOYSA-N
XLogP5.28
TPSA131.03 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.58
LogP ≤ 55.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 2-[[5-[[3-fluoro-4-[[4-(trifluoromethylsulfanyl)phenoxy]methyl]benzoyl]amino]-2-hydroxyphenyl]sulfamoyl]acetate 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

N-(3-acetamido-4-fluorophenyl)-4-ethoxybenzamide
CID 46632768
4-ethoxy-N-[4-(ethylsulfonylamino)-3-methylphenyl]benzamide
CID 55948187
4-ethoxy-N-(3-fluoro-4-methylphenyl)benzamide
CID 2969739
4-amino-N-(4-ethoxyphenyl)-3-fluorobenzamide
CID 62679243
N-(3-acetamido-4-methoxyphenyl)-4-(trifluoromethylsulfanyl)benzamide
CID 24666765
3-fluoro-4-[(4-methylphenoxy)methyl]benzoic acid
CID 63073092
ethyl 2-[(3-bromo-4-fluorophenyl)sulfamoyl]acetate
CID 113452283
N-[4-(ethylsulfonylamino)-3-fluorophenyl]-3-(trifluoromethyl)benzamide
CID 155545113
N-(4-ethoxy-3-fluorophenyl)-3-hydroxy-4-methylbenzamide
CID 115993807
N-(5-acetamido-2-methoxyphenyl)-4-(trifluoromethylsulfanyl)benzamide
CID 26705416
N-(4-ethoxyphenyl)-3-(methanesulfonamido)-4-methylbenzamide
CID 41465561
1-[4-hydroxy-3-(methanesulfonamido)phenyl]-3-[4-[3-[4-(trifluoromethylsulfanyl)phenyl]propylsulfanyl]phenyl]urea
CID 175602052

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-[[3-fluoro-4-[[4-(trifluoromethylsulfanyl)phenoxy]methyl]benzoyl]amino]-2-hydroxyphenyl]sulfamoyl]acetate?
The IUPAC name of ethyl 2-[[5-[[3-fluoro-4-[[4-(trifluoromethylsulfanyl)phenoxy]methyl]benzoyl]amino]-2-hydroxyphenyl]sulfamoyl]acetate (CID 175601941) is ethyl 2-[[5-[[3-fluoro-4-[[4-(trifluoromethylsulfanyl)phenoxy]methyl]benzoyl]amino]-2-hydroxyphenyl]sulfamoyl]acetate.
What is the SMILES notation for ethyl 2-[[5-[[3-fluoro-4-[[4-(trifluoromethylsulfanyl)phenoxy]methyl]benzoyl]amino]-2-hydroxyphenyl]sulfamoyl]acetate?
The canonical SMILES for ethyl 2-[[5-[[3-fluoro-4-[[4-(trifluoromethylsulfanyl)phenoxy]methyl]benzoyl]amino]-2-hydroxyphenyl]sulfamoyl]acetate is CCOC(=O)CS(=O)(=O)Nc1cc(NC(=O)c2ccc(COc3ccc(SC(F)(F)F)cc3)c(F)c2)ccc1O.
What is the InChIKey of ethyl 2-[[5-[[3-fluoro-4-[[4-(trifluoromethylsulfanyl)phenoxy]methyl]benzoyl]amino]-2-hydroxyphenyl]sulfamoyl]acetate?
The InChIKey is DMNAYWNQRVZNFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F4N2O7S2/c1-2-37-23(33)14-40(35,36)31-21-12-17(5-10-22(21)32)30-24(34)15-3-4-16(20(26)11-15)13-38-18-6-8-19(9-7-18)39-25(27,28)29/h3-12,31-32H,2,13-14H2,1H3,(H,30,34).
What are the key properties of ethyl 2-[[5-[[3-fluoro-4-[[4-(trifluoromethylsulfanyl)phenoxy]methyl]benzoyl]amino]-2-hydroxyphenyl]sulfamoyl]acetate?
ethyl 2-[[5-[[3-fluoro-4-[[4-(trifluoromethylsulfanyl)phenoxy]methyl]benzoyl]amino]-2-hydroxyphenyl]sulfamoyl]acetate has a molecular weight of 602.58 g/mol, XLogP of 5.28, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-[[3-fluoro-4-[[4-(trifluoromethylsulfanyl)phenoxy]methyl]benzoyl]amino]-2-hydroxyphenyl]sulfamoyl]acetate is sourced from PubChem (CID 175601941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).