[(1S)-2-[(3R)-3-[6-(ethylsulfonylamino)-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]piperidin-1-yl]-1-(2-fluorophenyl)-2-oxoethyl]carbamic acid

C32H32F2N4O7S — CID 121348568

IUPAC[(1S)-2-[(3R)-3-[6-(ethylsulfonylamino)-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]piperidin-1-yl]-1-(2-fluorophenyl)-2-oxoethyl]carbamic acid
SMILESCCS(=O)(=O)Nc1cc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1[C@H]1CCCN(C(=O)[C@@H](NC(=O)O)c2ccccc2F)C1
InChIInChI=1S/C32H32F2N4O7S/c1-3-46(43,44)37-25-16-26-23(27(30(39)35-2)29(45-26)18-10-12-20(33)13-11-18)15-22(25)19-7-6-14-38(17-19)31(40)28(36-32(41)42)21-8-4-5-9-24(21)34/h4-5,8-13,15-16,19,28,36-37H,3,6-7,14,17H2,1-2H3,(H,35,39)(H,41,42)/t19-,28-/m0/s1
InChIKeyDUEMEDVFZUSJTD-VKGTZQKMSA-N
MW654.69 g/mol
LogP5.21
Rot. Bonds9

About [(1S)-2-[(3R)-3-[6-(ethylsulfonylamino)-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]piperidin-1-yl]-1-(2-fluorophenyl)-2-oxoethyl]carbamic acid

[(1S)-2-[(3R)-3-[6-(ethylsulfonylamino)-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]piperidin-1-yl]-1-(2-fluorophenyl)-2-oxoethyl]carbamic acid (PubChem CID 121348568) has the molecular formula C32H32F2N4O7S and a molecular weight of 654.69 g/mol. Its IUPAC name is [(1S)-2-[(3R)-3-[6-(ethylsulfonylamino)-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]piperidin-1-yl]-1-(2-fluorophenyl)-2-oxoethyl]carbamic acid.

Molecular Properties

Compound Name[(1S)-2-[(3R)-3-[6-(ethylsulfonylamino)-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]piperidin-1-yl]-1-(2-fluorophenyl)-2-oxoethyl]carbamic acid
PubChem CID121348568
Molecular FormulaC32H32F2N4O7S
Molecular Weight654.69 g/mol
Exact Mass654.20
IUPAC Name[(1S)-2-[(3R)-3-[6-(ethylsulfonylamino)-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]piperidin-1-yl]-1-(2-fluorophenyl)-2-oxoethyl]carbamic acid
SMILESCCS(=O)(=O)Nc1cc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1[C@H]1CCCN(C(=O)[C@@H](NC(=O)O)c2ccccc2F)C1
InChIInChI=1S/C32H32F2N4O7S/c1-3-46(43,44)37-25-16-26-23(27(30(39)35-2)29(45-26)18-10-12-20(33)13-11-18)15-22(25)19-7-6-14-38(17-19)31(40)28(36-32(41)42)21-8-4-5-9-24(21)34/h4-5,8-13,15-16,19,28,36-37H,3,6-7,14,17H2,1-2H3,(H,35,39)(H,41,42)/t19-,28-/m0/s1
InChIKeyDUEMEDVFZUSJTD-VKGTZQKMSA-N
XLogP5.21
TPSA158.05 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.69
LogP ≤ 55.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-5-[(3S)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]-1-benzofuran-3-carboxamide
CID 121348642
6-(ethylsulfonylamino)-2-(4-fluorophenyl)-5-[(3R)-1-[(3-fluorophenyl)methylsulfonyl]piperidin-3-yl]-N-methyl-1-benzofuran-3-carboxamide
CID 121348667
5-[1-(1H-benzimidazol-2-yl)piperidin-3-yl]-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 121348587
6-(ethylsulfonylamino)-5-[1-(5-fluoro-1,3-benzoxazol-2-yl)piperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 138488585
5-cyclopropyl-2-(4-fluorophenyl)-6-[3-(2-hydroxyethoxy)propylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide
CID 134263235
5-[(3R)-1-(2,2-diphenylacetyl)piperidin-3-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide
CID 121356493
5-[(3S)-1-benzylsulfanylpiperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfanyl)amino]-1-benzofuran-3-carboxamide
CID 138496916
5-cyclopropyl-2-(4-fluorophenyl)-6-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide
CID 71258701
5-[5-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)-3-pyridinyl]-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 90278930
5-cyclopropyl-6-[(3-fluoro-4-nitrophenyl)methylsulfonylamino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 71258761
6-[[4-bromo-3-(hydroxymethyl)phenyl]methylsulfonylamino]-5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 71258318
5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-6-[(3-methyl-4-nitrophenyl)methylsulfonylamino]-1-benzofuran-3-carboxamide
CID 71258768

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-[(3R)-3-[6-(ethylsulfonylamino)-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]piperidin-1-yl]-1-(2-fluorophenyl)-2-oxoethyl]carbamic acid?
The IUPAC name of [(1S)-2-[(3R)-3-[6-(ethylsulfonylamino)-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]piperidin-1-yl]-1-(2-fluorophenyl)-2-oxoethyl]carbamic acid (CID 121348568) is [(1S)-2-[(3R)-3-[6-(ethylsulfonylamino)-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]piperidin-1-yl]-1-(2-fluorophenyl)-2-oxoethyl]carbamic acid.
What is the SMILES notation for [(1S)-2-[(3R)-3-[6-(ethylsulfonylamino)-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]piperidin-1-yl]-1-(2-fluorophenyl)-2-oxoethyl]carbamic acid?
The canonical SMILES for [(1S)-2-[(3R)-3-[6-(ethylsulfonylamino)-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]piperidin-1-yl]-1-(2-fluorophenyl)-2-oxoethyl]carbamic acid is CCS(=O)(=O)Nc1cc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1[C@H]1CCCN(C(=O)[C@@H](NC(=O)O)c2ccccc2F)C1.
What is the InChIKey of [(1S)-2-[(3R)-3-[6-(ethylsulfonylamino)-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]piperidin-1-yl]-1-(2-fluorophenyl)-2-oxoethyl]carbamic acid?
The InChIKey is DUEMEDVFZUSJTD-VKGTZQKMSA-N. The full InChI is InChI=1S/C32H32F2N4O7S/c1-3-46(43,44)37-25-16-26-23(27(30(39)35-2)29(45-26)18-10-12-20(33)13-11-18)15-22(25)19-7-6-14-38(17-19)31(40)28(36-32(41)42)21-8-4-5-9-24(21)34/h4-5,8-13,15-16,19,28,36-37H,3,6-7,14,17H2,1-2H3,(H,35,39)(H,41,42)/t19-,28-/m0/s1.
What are the key properties of [(1S)-2-[(3R)-3-[6-(ethylsulfonylamino)-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]piperidin-1-yl]-1-(2-fluorophenyl)-2-oxoethyl]carbamic acid?
[(1S)-2-[(3R)-3-[6-(ethylsulfonylamino)-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]piperidin-1-yl]-1-(2-fluorophenyl)-2-oxoethyl]carbamic acid has a molecular weight of 654.69 g/mol, XLogP of 5.21, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-[(3R)-3-[6-(ethylsulfonylamino)-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]piperidin-1-yl]-1-(2-fluorophenyl)-2-oxoethyl]carbamic acid is sourced from PubChem (CID 121348568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).