N-[5-[3-(3-cyano-3-cyclopropylbutanoyl)phenyl]-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-(cyclopropylmethyl)methanesulfonamide;3-[6-[cyclopropylmethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoic acid;methyl 3-[6-[cyclopropylmethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoate;methyl 3-[2-(4-fluorophenyl)-6-(methanesulfonamido)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoate

C118H108F4N8O23S4 — CID 159304834

IUPACN-[5-[3-(3-cyano-3-cyclopropylbutanoyl)phenyl]-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-(cyclopropylmethyl)methanesulfonamide;3-[6-[cyclopropylmethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoic acid;methyl 3-[6-[cyclopropylmethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoate;methyl 3-[2-(4-fluorophenyl)-6-(methanesulfonamido)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoate
SMILESCCC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CC3CC3)S(C)(=O)=O)c(-c3cccc(C(=O)CC(C)(C#N)C4CC4)c3)cc12.CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CC3CC3)S(C)(=O)=O)c(-c3cccc(C(=O)O)c3)cc12.CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CC3CC3)S(C)(=O)=O)c(-c3cccc(C(=O)OC)c3)cc12.CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(NS(C)(=O)=O)c(-c3cccc(C(=O)OC)c3)cc12
InChIInChI=1S/C36H35FN2O5S.C29H27FN2O6S.C28H25FN2O6S.C25H21FN2O6S/c1-4-31(40)34-29-17-28(24-6-5-7-25(16-24)32(41)19-36(2,21-38)26-12-13-26)30(39(45(3,42)43)20-22-8-9-22)18-33(29)44-35(34)23-10-14-27(37)15-11-23;1-31-28(33)26-23-14-22(19-5-4-6-20(13-19)29(34)37-2)24(32(39(3,35)36)16-17-7-8-17)15-25(23)38-27(26)18-9-11-21(30)12-10-18;1-30-27(32)25-22-13-21(18-4-3-5-19(12-18)28(33)34)23(31(38(2,35)36)15-16-6-7-16)14-24(22)37-26(25)17-8-10-20(29)11-9-17;1-27-24(29)22-19-12-18(15-5-4-6-16(11-15)25(30)33-2)20(28-35(3,31)32)13-21(19)34-23(22)14-7-9-17(26)10-8-14/h5-7,10-11,14-18,22,26H,4,8-9,12-13,19-20H2,1-3H3;4-6,9-15,17H,7-8,16H2,1-3H3,(H,31,33);3-5,8-14,16H,6-7,15H2,1-2H3,(H,30,32)(H,33,34);4-13,28H,1-3H3,(H,27,29)
InChIKeyLBUDBRHKKOHAIY-UHFFFAOYSA-N
MW2210.45 g/mol
LogP22.98
Rot. Bonds34

About N-[5-[3-(3-cyano-3-cyclopropylbutanoyl)phenyl]-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-(cyclopropylmethyl)methanesulfonamide;3-[6-[cyclopropylmethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoic acid;methyl 3-[6-[cyclopropylmethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoate;methyl 3-[2-(4-fluorophenyl)-6-(methanesulfonamido)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoate

N-[5-[3-(3-cyano-3-cyclopropylbutanoyl)phenyl]-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-(cyclopropylmethyl)methanesulfonamide;3-[6-[cyclopropylmethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoic acid;methyl 3-[6-[cyclopropylmethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoate;methyl 3-[2-(4-fluorophenyl)-6-(methanesulfonamido)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoate (PubChem CID 159304834) has the molecular formula C118H108F4N8O23S4 and a molecular weight of 2210.45 g/mol. Its IUPAC name is N-[5-[3-(3-cyano-3-cyclopropylbutanoyl)phenyl]-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-(cyclopropylmethyl)methanesulfonamide;3-[6-[cyclopropylmethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoic acid;methyl 3-[6-[cyclopropylmethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoate;methyl 3-[2-(4-fluorophenyl)-6-(methanesulfonamido)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoate.

Molecular Properties

Compound NameN-[5-[3-(3-cyano-3-cyclopropylbutanoyl)phenyl]-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-(cyclopropylmethyl)methanesulfonamide;3-[6-[cyclopropylmethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoic acid;methyl 3-[6-[cyclopropylmethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoate;methyl 3-[2-(4-fluorophenyl)-6-(methanesulfonamido)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoate
PubChem CID159304834
Molecular FormulaC118H108F4N8O23S4
Molecular Weight2210.45 g/mol
Exact Mass2208.63
IUPAC NameN-[5-[3-(3-cyano-3-cyclopropylbutanoyl)phenyl]-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-(cyclopropylmethyl)methanesulfonamide;3-[6-[cyclopropylmethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoic acid;methyl 3-[6-[cyclopropylmethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoate;methyl 3-[2-(4-fluorophenyl)-6-(methanesulfonamido)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoate
SMILESCCC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CC3CC3)S(C)(=O)=O)c(-c3cccc(C(=O)CC(C)(C#N)C4CC4)c3)cc12.CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CC3CC3)S(C)(=O)=O)c(-c3cccc(C(=O)O)c3)cc12.CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CC3CC3)S(C)(=O)=O)c(-c3cccc(C(=O)OC)c3)cc12.CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(NS(C)(=O)=O)c(-c3cccc(C(=O)OC)c3)cc12
InChIInChI=1S/C36H35FN2O5S.C29H27FN2O6S.C28H25FN2O6S.C25H21FN2O6S/c1-4-31(40)34-29-17-28(24-6-5-7-25(16-24)32(41)19-36(2,21-38)26-12-13-26)30(39(45(3,42)43)20-22-8-9-22)18-33(29)44-35(34)23-10-14-27(37)15-11-23;1-31-28(33)26-23-14-22(19-5-4-6-20(13-19)29(34)37-2)24(32(39(3,35)36)16-17-7-8-17)15-25(23)38-27(26)18-9-11-21(30)12-10-18;1-30-27(32)25-22-13-21(18-4-3-5-19(12-18)28(33)34)23(31(38(2,35)36)15-16-6-7-16)14-24(22)37-26(25)17-8-10-20(29)11-9-17;1-27-24(29)22-19-12-18(15-5-4-6-16(11-15)25(30)33-2)20(28-35(3,31)32)13-21(19)34-23(22)14-7-9-17(26)10-8-14/h5-7,10-11,14-18,22,26H,4,8-9,12-13,19-20H2,1-3H3;4-6,9-15,17H,7-8,16H2,1-3H3,(H,31,33);3-5,8-14,16H,6-7,15H2,1-2H3,(H,30,32)(H,33,34);4-13,28H,1-3H3,(H,27,29)
InChIKeyLBUDBRHKKOHAIY-UHFFFAOYSA-N
XLogP22.98
TPSA446.00 Ų
H-Bond Donors5
H-Bond Acceptors23
Rotatable Bonds34
Heavy Atoms157
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002210.45
LogP ≤ 522.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1023

Analyze N-[5-[3-(3-cyano-3-cyclopropylbutanoyl)phenyl]-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-(cyclopropylmethyl)methanesulfonamide;3-[6-[cyclopropylmethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoic acid;methyl 3-[6-[cyclopropylmethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoate;methyl 3-[2-(4-fluorophenyl)-6-(methanesulfonamido)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoate 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

3-[2-(4-fluorophenyl)-6-[3-fluoropropyl(methylsulfonyl)amino]-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoic acid
CID 134215690
ethyl 3-[6-[2-[tert-butyl(dimethyl)silyl]oxyethyl-methylsulfonylamino]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoate
CID 59275354
6-[fluoromethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-5-[3-(3-fluoropyrrolidine-1-carbonyl)phenyl]-N-methyl-1-benzofuran-3-carboxamide
CID 145141941
methyl 3-[2-(4-fluorophenyl)-6-(3-fluoropropylamino)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoate
CID 122503575
5-[3-(dicyclopropylmethylcarbamoyl)phenyl]-6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 134226233
6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-5-[3-[(3S)-3-fluoropyrrolidine-1-carbonyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide
CID 122503984
3-[2-(4-fluorophenyl)-6-[3-fluoropropyl(methylsulfonyl)amino]-3-propanoyl-1-benzofuran-5-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzamide
CID 147718573
2-(4-fluorophenyl)-N-methyl-6-[methylsulfonyl(propyl)amino]-5-phenyl-1-benzofuran-3-carboxamide
CID 53378086
6-[cyclopropylmethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-5-methoxy-1-benzofuran-3-carboxylic acid
CID 142778359
6-[ethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-5-[3-[[1-(trifluoromethyl)cyclopentyl]carbamoyl]phenyl]-1-benzofuran-3-carboxamide
CID 122499439
tert-butyl (2S)-1-[3-[6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoyl]pyrrolidine-2-carboxylate
CID 134227508
2-(4-fluorophenyl)-N-methyl-6-[methylsulfonyl(prop-2-enyl)amino]-5-phenyl-1-benzofuran-3-carboxamide
CID 53378508

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-(3-cyano-3-cyclopropylbutanoyl)phenyl]-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-(cyclopropylmethyl)methanesulfonamide;3-[6-[cyclopropylmethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoic acid;methyl 3-[6-[cyclopropylmethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoate;methyl 3-[2-(4-fluorophenyl)-6-(methanesulfonamido)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoate?
The IUPAC name of N-[5-[3-(3-cyano-3-cyclopropylbutanoyl)phenyl]-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-(cyclopropylmethyl)methanesulfonamide;3-[6-[cyclopropylmethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoic acid;methyl 3-[6-[cyclopropylmethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoate;methyl 3-[2-(4-fluorophenyl)-6-(methanesulfonamido)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoate (CID 159304834) is N-[5-[3-(3-cyano-3-cyclopropylbutanoyl)phenyl]-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-(cyclopropylmethyl)methanesulfonamide;3-[6-[cyclopropylmethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoic acid;methyl 3-[6-[cyclopropylmethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoate;methyl 3-[2-(4-fluorophenyl)-6-(methanesulfonamido)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoate.
What is the SMILES notation for N-[5-[3-(3-cyano-3-cyclopropylbutanoyl)phenyl]-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-(cyclopropylmethyl)methanesulfonamide;3-[6-[cyclopropylmethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoic acid;methyl 3-[6-[cyclopropylmethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoate;methyl 3-[2-(4-fluorophenyl)-6-(methanesulfonamido)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoate?
The canonical SMILES for N-[5-[3-(3-cyano-3-cyclopropylbutanoyl)phenyl]-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-(cyclopropylmethyl)methanesulfonamide;3-[6-[cyclopropylmethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoic acid;methyl 3-[6-[cyclopropylmethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoate;methyl 3-[2-(4-fluorophenyl)-6-(methanesulfonamido)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoate is CCC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CC3CC3)S(C)(=O)=O)c(-c3cccc(C(=O)CC(C)(C#N)C4CC4)c3)cc12.CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CC3CC3)S(C)(=O)=O)c(-c3cccc(C(=O)O)c3)cc12.CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CC3CC3)S(C)(=O)=O)c(-c3cccc(C(=O)OC)c3)cc12.CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(NS(C)(=O)=O)c(-c3cccc(C(=O)OC)c3)cc12.
What is the InChIKey of N-[5-[3-(3-cyano-3-cyclopropylbutanoyl)phenyl]-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-(cyclopropylmethyl)methanesulfonamide;3-[6-[cyclopropylmethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoic acid;methyl 3-[6-[cyclopropylmethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoate;methyl 3-[2-(4-fluorophenyl)-6-(methanesulfonamido)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoate?
The InChIKey is LBUDBRHKKOHAIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35FN2O5S.C29H27FN2O6S.C28H25FN2O6S.C25H21FN2O6S/c1-4-31(40)34-29-17-28(24-6-5-7-25(16-24)32(41)19-36(2,21-38)26-12-13-26)30(39(45(3,42)43)20-22-8-9-22)18-33(29)44-35(34)23-10-14-27(37)15-11-23;1-31-28(33)26-23-14-22(19-5-4-6-20(13-19)29(34)37-2)24(32(39(3,35)36)16-17-7-8-17)15-25(23)38-27(26)18-9-11-21(30)12-10-18;1-30-27(32)25-22-13-21(18-4-3-5-19(12-18)28(33)34)23(31(38(2,35)36)15-16-6-7-16)14-24(22)37-26(25)17-8-10-20(29)11-9-17;1-27-24(29)22-19-12-18(15-5-4-6-16(11-15)25(30)33-2)20(28-35(3,31)32)13-21(19)34-23(22)14-7-9-17(26)10-8-14/h5-7,10-11,14-18,22,26H,4,8-9,12-13,19-20H2,1-3H3;4-6,9-15,17H,7-8,16H2,1-3H3,(H,31,33);3-5,8-14,16H,6-7,15H2,1-2H3,(H,30,32)(H,33,34);4-13,28H,1-3H3,(H,27,29).
What are the key properties of N-[5-[3-(3-cyano-3-cyclopropylbutanoyl)phenyl]-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-(cyclopropylmethyl)methanesulfonamide;3-[6-[cyclopropylmethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoic acid;methyl 3-[6-[cyclopropylmethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoate;methyl 3-[2-(4-fluorophenyl)-6-(methanesulfonamido)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoate?
N-[5-[3-(3-cyano-3-cyclopropylbutanoyl)phenyl]-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-(cyclopropylmethyl)methanesulfonamide;3-[6-[cyclopropylmethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoic acid;methyl 3-[6-[cyclopropylmethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoate;methyl 3-[2-(4-fluorophenyl)-6-(methanesulfonamido)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoate has a molecular weight of 2210.45 g/mol, XLogP of 22.98, 34 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-(3-cyano-3-cyclopropylbutanoyl)phenyl]-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-(cyclopropylmethyl)methanesulfonamide;3-[6-[cyclopropylmethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoic acid;methyl 3-[6-[cyclopropylmethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoate;methyl 3-[2-(4-fluorophenyl)-6-(methanesulfonamido)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoate is sourced from PubChem (CID 159304834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).