methoxymethyl 4-[[2-[benzenesulfonyl(methyl)amino]-5-(trifluoromethyl)phenoxy]methyl]benzoate

C24H22F3NO6S — CID 87204690

IUPACmethoxymethyl 4-[[2-[benzenesulfonyl(methyl)amino]-5-(trifluoromethyl)phenoxy]methyl]benzoate
SMILESCOCOC(=O)c1ccc(COc2cc(C(F)(F)F)ccc2N(C)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C24H22F3NO6S/c1-28(35(30,31)20-6-4-3-5-7-20)21-13-12-19(24(25,26)27)14-22(21)33-15-17-8-10-18(11-9-17)23(29)34-16-32-2/h3-14H,15-16H2,1-2H3
InChIKeySEAFJZPSRMRJEY-UHFFFAOYSA-N
MW509.50 g/mol
LogP4.87
Rot. Bonds9

About methoxymethyl 4-[[2-[benzenesulfonyl(methyl)amino]-5-(trifluoromethyl)phenoxy]methyl]benzoate

methoxymethyl 4-[[2-[benzenesulfonyl(methyl)amino]-5-(trifluoromethyl)phenoxy]methyl]benzoate (PubChem CID 87204690) has the molecular formula C24H22F3NO6S and a molecular weight of 509.50 g/mol. Its IUPAC name is methoxymethyl 4-[[2-[benzenesulfonyl(methyl)amino]-5-(trifluoromethyl)phenoxy]methyl]benzoate.

Molecular Properties

Compound Namemethoxymethyl 4-[[2-[benzenesulfonyl(methyl)amino]-5-(trifluoromethyl)phenoxy]methyl]benzoate
PubChem CID87204690
Molecular FormulaC24H22F3NO6S
Molecular Weight509.50 g/mol
Exact Mass509.11
IUPAC Namemethoxymethyl 4-[[2-[benzenesulfonyl(methyl)amino]-5-(trifluoromethyl)phenoxy]methyl]benzoate
SMILESCOCOC(=O)c1ccc(COc2cc(C(F)(F)F)ccc2N(C)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C24H22F3NO6S/c1-28(35(30,31)20-6-4-3-5-7-20)21-13-12-19(24(25,26)27)14-22(21)33-15-17-8-10-18(11-9-17)23(29)34-16-32-2/h3-14H,15-16H2,1-2H3
InChIKeySEAFJZPSRMRJEY-UHFFFAOYSA-N
XLogP4.87
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.50
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze methoxymethyl 4-[[2-[benzenesulfonyl(methyl)amino]-5-(trifluoromethyl)phenoxy]methyl]benzoate 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-[[2-[benzenesulfonyl(methyl)amino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid;N,N-dimethylformamide
CID 22672174
4-[[2-[benzenesulfonyl(methyl)amino]-5-chlorophenoxy]methyl]benzoic acid
CID 15922874
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
2-[3-[[2-[benzenesulfonyl(propan-2-yl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]acetic acid
CID 22672061
(E)-3-[4-[[2-[benzenesulfonyl(propyl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoic acid
CID 22671983
4-methoxy-N-[2-phenylmethoxy-4-(trifluoromethyl)phenyl]-N-propan-2-ylbenzenesulfonamide
CID 141001977
methyl 4-[[2-[benzenesulfonyl(propan-2-yl)amino]-5-(trifluoromethyl)anilino]methyl]benzoate
CID 22672017
4-[[2-[cyclohexylsulfonyl(propan-2-yl)amino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid
CID 22672012
(3-methylphenyl)methyl 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate
CID 18205883
N-[2-chloro-5-(trifluoromethyl)phenyl]-N-methylbenzenesulfonamide
CID 84511027
(4-methoxycarbonylphenyl)methyl 3-[[2-chloro-5-(trifluoromethyl)phenyl]-[(4-methoxycarbonylphenyl)methyl]sulfamoyl]benzoate
CID 3962017

Frequently Asked Questions

What is the IUPAC name of methoxymethyl 4-[[2-[benzenesulfonyl(methyl)amino]-5-(trifluoromethyl)phenoxy]methyl]benzoate?
The IUPAC name of methoxymethyl 4-[[2-[benzenesulfonyl(methyl)amino]-5-(trifluoromethyl)phenoxy]methyl]benzoate (CID 87204690) is methoxymethyl 4-[[2-[benzenesulfonyl(methyl)amino]-5-(trifluoromethyl)phenoxy]methyl]benzoate.
What is the SMILES notation for methoxymethyl 4-[[2-[benzenesulfonyl(methyl)amino]-5-(trifluoromethyl)phenoxy]methyl]benzoate?
The canonical SMILES for methoxymethyl 4-[[2-[benzenesulfonyl(methyl)amino]-5-(trifluoromethyl)phenoxy]methyl]benzoate is COCOC(=O)c1ccc(COc2cc(C(F)(F)F)ccc2N(C)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of methoxymethyl 4-[[2-[benzenesulfonyl(methyl)amino]-5-(trifluoromethyl)phenoxy]methyl]benzoate?
The InChIKey is SEAFJZPSRMRJEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3NO6S/c1-28(35(30,31)20-6-4-3-5-7-20)21-13-12-19(24(25,26)27)14-22(21)33-15-17-8-10-18(11-9-17)23(29)34-16-32-2/h3-14H,15-16H2,1-2H3.
What are the key properties of methoxymethyl 4-[[2-[benzenesulfonyl(methyl)amino]-5-(trifluoromethyl)phenoxy]methyl]benzoate?
methoxymethyl 4-[[2-[benzenesulfonyl(methyl)amino]-5-(trifluoromethyl)phenoxy]methyl]benzoate has a molecular weight of 509.50 g/mol, XLogP of 4.87, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methoxymethyl 4-[[2-[benzenesulfonyl(methyl)amino]-5-(trifluoromethyl)phenoxy]methyl]benzoate is sourced from PubChem (CID 87204690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).