methyl 1-[3-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]-2-oxopropyl]cyclopentane-1-carboxylate

C31H34FNO7S — CID 158856357

IUPACmethyl 1-[3-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]-2-oxopropyl]cyclopentane-1-carboxylate
SMILESCCC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CC(=O)CC3(C(=O)OC)CCCC3)S(C)(=O)=O)c(C3CC3)cc12
InChIInChI=1S/C31H34FNO7S/c1-4-26(35)28-24-15-23(19-7-8-19)25(16-27(24)40-29(28)20-9-11-21(32)12-10-20)33(41(3,37)38)18-22(34)17-31(30(36)39-2)13-5-6-14-31/h9-12,15-16,19H,4-8,13-14,17-18H2,1-3H3
InChIKeyNHWZUWQRNKDNEG-UHFFFAOYSA-N
MW583.68 g/mol
LogP6.17
Rot. Bonds11

About methyl 1-[3-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]-2-oxopropyl]cyclopentane-1-carboxylate

methyl 1-[3-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]-2-oxopropyl]cyclopentane-1-carboxylate (PubChem CID 158856357) has the molecular formula C31H34FNO7S and a molecular weight of 583.68 g/mol. Its IUPAC name is methyl 1-[3-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]-2-oxopropyl]cyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]-2-oxopropyl]cyclopentane-1-carboxylate
PubChem CID158856357
Molecular FormulaC31H34FNO7S
Molecular Weight583.68 g/mol
Exact Mass583.20
IUPAC Namemethyl 1-[3-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]-2-oxopropyl]cyclopentane-1-carboxylate
SMILESCCC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CC(=O)CC3(C(=O)OC)CCCC3)S(C)(=O)=O)c(C3CC3)cc12
InChIInChI=1S/C31H34FNO7S/c1-4-26(35)28-24-15-23(19-7-8-19)25(16-27(24)40-29(28)20-9-11-21(32)12-10-20)33(41(3,37)38)18-22(34)17-31(30(36)39-2)13-5-6-14-31/h9-12,15-16,19H,4-8,13-14,17-18H2,1-3H3
InChIKeyNHWZUWQRNKDNEG-UHFFFAOYSA-N
XLogP6.17
TPSA110.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.68
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-[[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]acetyl]-methylamino]acetate
CID 158856355
N-[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]methanesulfonamide
CID 158180134
2-[2-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethoxy]ethoxy]acetic acid
CID 158385436
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)-N-methyl-6-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-methylsulfonylamino]-1-benzofuran-3-carboxamide
CID 44514422
[4-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]-2-(trifluoromethyl)phenyl]boronic acid
CID 147044106
ethyl 4-[3-[[[2-[[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]acetyl]-methylamino]acetyl]amino]methyl]phenyl]-4-hydroxy-2-oxobut-3-enoate;ethyl 4-[3-[[[5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]-2,2-dimethyl-4-oxopentanoyl]amino]methyl]phenyl]-4-hydroxy-2-oxobut-3-enoate;ethyl 4-[3-[[[5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]-2-methyl-4-oxopentanoyl]amino]methyl]phenyl]-4-hydroxy-2-oxobut-3-enoate;ethyl 4-[3-[[[1-[3-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]-2-oxopropyl]cyclopentanecarbonyl]amino]methyl]phenyl]-4-hydroxy-2-oxobut-3-enoate;ethyl 4-[3-[[[1-[3-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]-2-oxopropyl]cyclopropanecarbonyl]amino]methyl]phenyl]-4-hydroxy-2-oxobut-3-enoate
CID 159269777
2-[2-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethoxy]ethoxy]acetic acid
CID 122573446
[4-[[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]methyl]-2-methoxyphenyl]boronic acid
CID 53372828
tert-butyl-dimethyl-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]silane;N-[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-[2-[2-[2-[4-[hydroxy(dimethyl)silyl]-4-methylpentoxy]ethoxy]ethoxy]ethyl]methanesulfonamide
CID 158505861
methyl 5-[[2-[[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]acetyl]amino]acetyl]amino]-2-methylpentanoate
CID 122573145
5-cyclopropyl-2-(4-fluorophenyl)-N'-hydroxy-6-[methylsulfonyl(2-methylsulfonylethyl)amino]-1-benzofuran-3-carboximidamide
CID 149159644

Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]-2-oxopropyl]cyclopentane-1-carboxylate?
The IUPAC name of methyl 1-[3-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]-2-oxopropyl]cyclopentane-1-carboxylate (CID 158856357) is methyl 1-[3-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]-2-oxopropyl]cyclopentane-1-carboxylate.
What is the SMILES notation for methyl 1-[3-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]-2-oxopropyl]cyclopentane-1-carboxylate?
The canonical SMILES for methyl 1-[3-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]-2-oxopropyl]cyclopentane-1-carboxylate is CCC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CC(=O)CC3(C(=O)OC)CCCC3)S(C)(=O)=O)c(C3CC3)cc12.
What is the InChIKey of methyl 1-[3-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]-2-oxopropyl]cyclopentane-1-carboxylate?
The InChIKey is NHWZUWQRNKDNEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34FNO7S/c1-4-26(35)28-24-15-23(19-7-8-19)25(16-27(24)40-29(28)20-9-11-21(32)12-10-20)33(41(3,37)38)18-22(34)17-31(30(36)39-2)13-5-6-14-31/h9-12,15-16,19H,4-8,13-14,17-18H2,1-3H3.
What are the key properties of methyl 1-[3-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]-2-oxopropyl]cyclopentane-1-carboxylate?
methyl 1-[3-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]-2-oxopropyl]cyclopentane-1-carboxylate has a molecular weight of 583.68 g/mol, XLogP of 6.17, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]-2-oxopropyl]cyclopentane-1-carboxylate is sourced from PubChem (CID 158856357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).