methyl 4-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethoxymethyl]-3-methylbenzoate

C34H37FN2O8S — CID 122582610

IUPACmethyl 4-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethoxymethyl]-3-methylbenzoate
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCOCCOCc3ccc(C(=O)OC)cc3C)S(C)(=O)=O)c(C3CC3)cc12
InChIInChI=1S/C34H37FN2O8S/c1-21-17-24(34(39)42-3)7-8-25(21)20-44-16-15-43-14-13-37(46(4,40)41)29-19-30-28(18-27(29)22-5-6-22)31(33(38)36-2)32(45-30)23-9-11-26(35)12-10-23/h7-12,17-19,22H,5-6,13-16,20H2,1-4H3,(H,36,38)
InChIKeyCRCITVYZEXTRAP-UHFFFAOYSA-N
MW652.74 g/mol
LogP5.57
Rot. Bonds14

About methyl 4-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethoxymethyl]-3-methylbenzoate

methyl 4-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethoxymethyl]-3-methylbenzoate (PubChem CID 122582610) has the molecular formula C34H37FN2O8S and a molecular weight of 652.74 g/mol. Its IUPAC name is methyl 4-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethoxymethyl]-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethoxymethyl]-3-methylbenzoate
PubChem CID122582610
Molecular FormulaC34H37FN2O8S
Molecular Weight652.74 g/mol
Exact Mass652.23
IUPAC Namemethyl 4-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethoxymethyl]-3-methylbenzoate
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCOCCOCc3ccc(C(=O)OC)cc3C)S(C)(=O)=O)c(C3CC3)cc12
InChIInChI=1S/C34H37FN2O8S/c1-21-17-24(34(39)42-3)7-8-25(21)20-44-16-15-43-14-13-37(46(4,40)41)29-19-30-28(18-27(29)22-5-6-22)31(33(38)36-2)32(45-30)23-9-11-26(35)12-10-23/h7-12,17-19,22H,5-6,13-16,20H2,1-4H3,(H,36,38)
InChIKeyCRCITVYZEXTRAP-UHFFFAOYSA-N
XLogP5.57
TPSA124.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.74
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 4-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethoxymethyl]-3-methylbenzoate 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-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethoxymethyl]naphthalene-1-carboxylic acid
CID 122573336
2-[2-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethoxy]ethoxy]acetic acid
CID 122573446
3-[2-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethoxy]ethoxymethyl]benzoic acid
CID 122573180
4-[4-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethoxymethyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid
CID 154491320
tert-butyl 2-[2-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethoxy]ethoxy]acetate
CID 122573330
N-[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]methanesulfonamide
CID 158180134
4-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethoxymethyl]-2-nitrobenzoic acid;methyl 4-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethoxymethyl]-2-nitrobenzoate
CID 157141234
S-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethyl] ethanethioate;2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethyl methanesulfonate
CID 157339724
[5-cyclopropyl-2-(4-fluorophenyl)-6-[2-[2-[2-[1-(hydroxyamino)-2-methyl-1-oxopropan-2-yl]oxyethoxy]ethoxy]ethyl-methylsulfonylamino]-1-benzofuran-3-carbonyl]carbamic acid
CID 175117014
[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethylamino]-2-oxoethyl]carbamic acid
CID 122573346
2-[2-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethoxy]ethoxy]acetic acid
CID 158385436
4-[2-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfanylamino]ethoxy]ethoxy]ethoxymethyl]benzoic acid
CID 139322878

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethoxymethyl]-3-methylbenzoate?
The IUPAC name of methyl 4-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethoxymethyl]-3-methylbenzoate (CID 122582610) is methyl 4-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethoxymethyl]-3-methylbenzoate.
What is the SMILES notation for methyl 4-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethoxymethyl]-3-methylbenzoate?
The canonical SMILES for methyl 4-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethoxymethyl]-3-methylbenzoate is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCOCCOCc3ccc(C(=O)OC)cc3C)S(C)(=O)=O)c(C3CC3)cc12.
What is the InChIKey of methyl 4-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethoxymethyl]-3-methylbenzoate?
The InChIKey is CRCITVYZEXTRAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37FN2O8S/c1-21-17-24(34(39)42-3)7-8-25(21)20-44-16-15-43-14-13-37(46(4,40)41)29-19-30-28(18-27(29)22-5-6-22)31(33(38)36-2)32(45-30)23-9-11-26(35)12-10-23/h7-12,17-19,22H,5-6,13-16,20H2,1-4H3,(H,36,38).
What are the key properties of methyl 4-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethoxymethyl]-3-methylbenzoate?
methyl 4-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethoxymethyl]-3-methylbenzoate has a molecular weight of 652.74 g/mol, XLogP of 5.57, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethoxymethyl]-3-methylbenzoate is sourced from PubChem (CID 122582610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).