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

C51H58F2N4O14S4 — CID 157339724

IUPACS-[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
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCOCCOS(C)(=O)=O)S(C)(=O)=O)c(C3CC3)cc12.CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCOCCSC(C)=O)S(C)(=O)=O)c(C3CC3)cc12
InChIInChI=1S/C26H29FN2O6S2.C25H29FN2O8S2/c1-16(30)36-13-12-34-11-10-29(37(3,32)33)22-15-23-21(14-20(22)17-4-5-17)24(26(31)28-2)25(35-23)18-6-8-19(27)9-7-18;1-27-25(29)23-20-14-19(16-4-5-16)21(15-22(20)36-24(23)17-6-8-18(26)9-7-17)28(37(2,30)31)10-11-34-12-13-35-38(3,32)33/h6-9,14-15,17H,4-5,10-13H2,1-3H3,(H,28,31);6-9,14-16H,4-5,10-13H2,1-3H3,(H,27,29)
InChIKeyBGGIFUDRULLIPS-UHFFFAOYSA-N
MW1117.30 g/mol
LogP7.77
Rot. Bonds23

About 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

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 (PubChem CID 157339724) has the molecular formula C51H58F2N4O14S4 and a molecular weight of 1117.30 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameS-[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
PubChem CID157339724
Molecular FormulaC51H58F2N4O14S4
Molecular Weight1117.30 g/mol
Exact Mass1116.28
IUPAC NameS-[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
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCOCCOS(C)(=O)=O)S(C)(=O)=O)c(C3CC3)cc12.CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCOCCSC(C)=O)S(C)(=O)=O)c(C3CC3)cc12
InChIInChI=1S/C26H29FN2O6S2.C25H29FN2O8S2/c1-16(30)36-13-12-34-11-10-29(37(3,32)33)22-15-23-21(14-20(22)17-4-5-17)24(26(31)28-2)25(35-23)18-6-8-19(27)9-7-18;1-27-25(29)23-20-14-19(16-4-5-16)21(15-22(20)36-24(23)17-6-8-18(26)9-7-17)28(37(2,30)31)10-11-34-12-13-35-38(3,32)33/h6-9,14-15,17H,4-5,10-13H2,1-3H3,(H,28,31);6-9,14-16H,4-5,10-13H2,1-3H3,(H,27,29)
InChIKeyBGGIFUDRULLIPS-UHFFFAOYSA-N
XLogP7.77
TPSA238.14 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds23
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001117.30
LogP ≤ 57.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

2-[2-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethoxy]ethoxy]acetic acid
CID 122573446
tert-butyl 2-[2-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethoxy]ethoxy]acetate
CID 122573330
3-[2-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethoxy]ethoxymethyl]benzoic acid
CID 122573180
N-[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]methanesulfonamide
CID 158180134
methyl 4-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethoxymethyl]-3-methylbenzoate
CID 122582610
4-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethoxymethyl]naphthalene-1-carboxylic acid
CID 122573336
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
[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-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethoxy]ethoxy]acetic acid
CID 158385436
[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethylamino]-2-oxoethyl]carbamic acid
CID 122573346
tert-butyl 5-[5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]pentoxy]pentanoate;5-[5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]pentoxy]pentanoic acid
CID 157307967
2-methylpropyl 5-[5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]pentoxy]pentanoate
CID 134275201

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCOCCOS(C)(=O)=O)S(C)(=O)=O)c(C3CC3)cc12.CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCOCCSC(C)=O)S(C)(=O)=O)c(C3CC3)cc12.
What is the InChIKey of 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?
The InChIKey is BGGIFUDRULLIPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN2O6S2.C25H29FN2O8S2/c1-16(30)36-13-12-34-11-10-29(37(3,32)33)22-15-23-21(14-20(22)17-4-5-17)24(26(31)28-2)25(35-23)18-6-8-19(27)9-7-18;1-27-25(29)23-20-14-19(16-4-5-16)21(15-22(20)36-24(23)17-6-8-18(26)9-7-17)28(37(2,30)31)10-11-34-12-13-35-38(3,32)33/h6-9,14-15,17H,4-5,10-13H2,1-3H3,(H,28,31);6-9,14-16H,4-5,10-13H2,1-3H3,(H,27,29).
What are the key properties of 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?
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 has a molecular weight of 1117.30 g/mol, XLogP of 7.77, 23 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157339724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).