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

C65H66F2N6O20S2 — CID 157141234

IUPAC4-[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
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCOCCOCc3ccc(C(=O)O)c([N+](=O)[O-])c3)S(C)(=O)=O)c(C3CC3)cc12.CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCOCCOCc3ccc(C(=O)OC)c([N+](=O)[O-])c3)S(C)(=O)=O)c(C3CC3)cc12
InChIInChI=1S/C33H34FN3O10S.C32H32FN3O10S/c1-35-32(38)30-26-17-25(21-5-6-21)27(18-29(26)47-31(30)22-7-9-23(34)10-8-22)36(48(3,42)43)12-13-45-14-15-46-19-20-4-11-24(33(39)44-2)28(16-20)37(40)41;1-34-31(37)29-25-16-24(20-4-5-20)26(17-28(25)46-30(29)21-6-8-22(33)9-7-21)35(47(2,42)43)11-12-44-13-14-45-18-19-3-10-23(32(38)39)27(15-19)36(40)41/h4,7-11,16-18,21H,5-6,12-15,19H2,1-3H3,(H,35,38);3,6-10,15-17,20H,4-5,11-14,18H2,1-2H3,(H,34,37)(H,38,39)
InChIKeyAKFFBZBAFFRVEC-UHFFFAOYSA-N
MW1353.39 g/mol
LogP10.25
Rot. Bonds30

About 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

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 (PubChem CID 157141234) has the molecular formula C65H66F2N6O20S2 and a molecular weight of 1353.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID157141234
Molecular FormulaC65H66F2N6O20S2
Molecular Weight1353.39 g/mol
Exact Mass1352.37
IUPAC Name4-[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
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCOCCOCc3ccc(C(=O)O)c([N+](=O)[O-])c3)S(C)(=O)=O)c(C3CC3)cc12.CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCOCCOCc3ccc(C(=O)OC)c([N+](=O)[O-])c3)S(C)(=O)=O)c(C3CC3)cc12
InChIInChI=1S/C33H34FN3O10S.C32H32FN3O10S/c1-35-32(38)30-26-17-25(21-5-6-21)27(18-29(26)47-31(30)22-7-9-23(34)10-8-22)36(48(3,42)43)12-13-45-14-15-46-19-20-4-11-24(33(39)44-2)28(16-20)37(40)41;1-34-31(37)29-25-16-24(20-4-5-20)26(17-28(25)46-30(29)21-6-8-22(33)9-7-21)35(47(2,42)43)11-12-44-13-14-45-18-19-3-10-23(32(38)39)27(15-19)36(40)41/h4,7-11,16-18,21H,5-6,12-15,19H2,1-3H3,(H,35,38);3,6-10,15-17,20H,4-5,11-14,18H2,1-2H3,(H,34,37)(H,38,39)
InChIKeyAKFFBZBAFFRVEC-UHFFFAOYSA-N
XLogP10.25
TPSA346.04 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds30
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001353.39
LogP ≤ 510.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

3-[2-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethoxy]ethoxymethyl]benzoic acid
CID 122573180
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
methyl 4-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethoxymethyl]-3-methylbenzoate
CID 122582610
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
2-amino-4-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfanylamino]ethoxy]ethoxymethyl]benzoic acid;methanethiol
CID 145160794
N-[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]methanesulfonamide
CID 158180134
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
4-[2-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfanylamino]ethoxy]ethoxy]ethoxymethyl]benzoic acid
CID 139322878
5-cyclopropyl-2-(4-fluorophenyl)-6-[[(Z)-2-(methoxymethyl)but-2-enyl]-methylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide
CID 67717185
[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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCOCCOCc3ccc(C(=O)O)c([N+](=O)[O-])c3)S(C)(=O)=O)c(C3CC3)cc12.CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCOCCOCc3ccc(C(=O)OC)c([N+](=O)[O-])c3)S(C)(=O)=O)c(C3CC3)cc12.
What is the InChIKey of 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?
The InChIKey is AKFFBZBAFFRVEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34FN3O10S.C32H32FN3O10S/c1-35-32(38)30-26-17-25(21-5-6-21)27(18-29(26)47-31(30)22-7-9-23(34)10-8-22)36(48(3,42)43)12-13-45-14-15-46-19-20-4-11-24(33(39)44-2)28(16-20)37(40)41;1-34-31(37)29-25-16-24(20-4-5-20)26(17-28(25)46-30(29)21-6-8-22(33)9-7-21)35(47(2,42)43)11-12-44-13-14-45-18-19-3-10-23(32(38)39)27(15-19)36(40)41/h4,7-11,16-18,21H,5-6,12-15,19H2,1-3H3,(H,35,38);3,6-10,15-17,20H,4-5,11-14,18H2,1-2H3,(H,34,37)(H,38,39).
What are the key properties of 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?
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 has a molecular weight of 1353.39 g/mol, XLogP of 10.25, 30 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157141234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).