2-(4-chlorophenyl)-5-cyclopropyl-N-methyl-6-[methylsulfonyl-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)phenyl]methyl]amino]-1-benzofuran-3-carboxamide

C34H35BClF3N2O6S — CID 67352752

IUPAC2-(4-chlorophenyl)-5-cyclopropyl-N-methyl-6-[methylsulfonyl-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)phenyl]methyl]amino]-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(Cl)cc2)oc2cc(N(Cc3ccc(B4OC(C)(C)C(C)(C)O4)c(C(F)(F)F)c3)S(C)(=O)=O)c(C3CC3)cc12
InChIInChI=1S/C34H35BClF3N2O6S/c1-32(2)33(3,4)47-35(46-32)26-14-7-19(15-25(26)34(37,38)39)18-41(48(6,43)44)27-17-28-24(16-23(27)20-8-9-20)29(31(42)40-5)30(45-28)21-10-12-22(36)13-11-21/h7,10-17,20H,8-9,18H2,1-6H3,(H,40,42)
InChIKeyNGODRHYGGGSYQH-UHFFFAOYSA-N
MW702.99 g/mol
LogP7.27
Rot. Bonds8

About 2-(4-chlorophenyl)-5-cyclopropyl-N-methyl-6-[methylsulfonyl-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)phenyl]methyl]amino]-1-benzofuran-3-carboxamide

2-(4-chlorophenyl)-5-cyclopropyl-N-methyl-6-[methylsulfonyl-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)phenyl]methyl]amino]-1-benzofuran-3-carboxamide (PubChem CID 67352752) has the molecular formula C34H35BClF3N2O6S and a molecular weight of 702.99 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-5-cyclopropyl-N-methyl-6-[methylsulfonyl-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)phenyl]methyl]amino]-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)-5-cyclopropyl-N-methyl-6-[methylsulfonyl-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)phenyl]methyl]amino]-1-benzofuran-3-carboxamide
PubChem CID67352752
Molecular FormulaC34H35BClF3N2O6S
Molecular Weight702.99 g/mol
Exact Mass702.19
IUPAC Name2-(4-chlorophenyl)-5-cyclopropyl-N-methyl-6-[methylsulfonyl-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)phenyl]methyl]amino]-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(Cl)cc2)oc2cc(N(Cc3ccc(B4OC(C)(C)C(C)(C)O4)c(C(F)(F)F)c3)S(C)(=O)=O)c(C3CC3)cc12
InChIInChI=1S/C34H35BClF3N2O6S/c1-32(2)33(3,4)47-35(46-32)26-14-7-19(15-25(26)34(37,38)39)18-41(48(6,43)44)27-17-28-24(16-23(27)20-8-9-20)29(31(42)40-5)30(45-28)21-10-12-22(36)13-11-21/h7,10-17,20H,8-9,18H2,1-6H3,(H,40,42)
InChIKeyNGODRHYGGGSYQH-UHFFFAOYSA-N
XLogP7.27
TPSA98.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.99
LogP ≤ 57.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 2-(4-chlorophenyl)-5-cyclopropyl-N-methyl-6-[methylsulfonyl-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)phenyl]methyl]amino]-1-benzofuran-3-carboxamide with MolForge

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Related Compounds

5-cyclopropyl-2-(4-fluorophenyl)-6-[[3-fluoro-4-[(1R,2R,8R)-2,9,9-trimethyl-3,5-dioxa-4-borabicyclo[6.1.1]decan-4-yl]phenyl]methyl-methylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide
CID 67376824
[4-[[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]methyl]-2-methoxyphenyl]boronic acid
CID 53372828
[4-[[[2-(4-chlorophenyl)-5-cyclopropyl-3-(methylcarbamoyl)-1-benzofuran-6-yl]methylsulfonylamino]methyl]-2-(trifluoromethyl)phenyl]boronic acid
CID 67352852
5-[1-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
CID 154122251
2-(4-chlorophenyl)-5-cyclopropyl-6-[(3-fluoro-4-hydroxyphenyl)methyl-sulfinatoamino]-3-(methylcarbamoyl)-1-benzofuran
CID 71258431
CID 154303093
CID 154303093
5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-6-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-methylsulfonylamino]-1-benzofuran-3-carboxamide
CID 44514422
5-cyclopropyl-2-(4-fluorophenyl)-6-[[(Z)-2-(methoxymethyl)but-2-enyl]-methylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide
CID 67717185
5-cyclopropyl-6-[(2-hydroxyoxaborolan-4-yl)methyl-methylsulfonylamino]-N-methyl-2-[4-(trifluoromethyl)phenyl]-1-benzofuran-3-carboxamide;5-cyclopropyl-N-methyl-6-[methylsulfonyl-[2-(phenylmethoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]amino]-2-[4-(trifluoromethyl)phenyl]-1-benzofuran-3-carboxamide
CID 87944744
5-cyclopropyl-2-[4-(4-fluorophenoxy)phenyl]-6-[2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide
CID 67352773
[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethylamino]-2-oxoethyl]carbamic acid
CID 122573346
2-[2-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethoxy]ethoxy]acetic acid
CID 122573446

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-5-cyclopropyl-N-methyl-6-[methylsulfonyl-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)phenyl]methyl]amino]-1-benzofuran-3-carboxamide?
The IUPAC name of 2-(4-chlorophenyl)-5-cyclopropyl-N-methyl-6-[methylsulfonyl-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)phenyl]methyl]amino]-1-benzofuran-3-carboxamide (CID 67352752) is 2-(4-chlorophenyl)-5-cyclopropyl-N-methyl-6-[methylsulfonyl-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)phenyl]methyl]amino]-1-benzofuran-3-carboxamide.
What is the SMILES notation for 2-(4-chlorophenyl)-5-cyclopropyl-N-methyl-6-[methylsulfonyl-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)phenyl]methyl]amino]-1-benzofuran-3-carboxamide?
The canonical SMILES for 2-(4-chlorophenyl)-5-cyclopropyl-N-methyl-6-[methylsulfonyl-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)phenyl]methyl]amino]-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(Cl)cc2)oc2cc(N(Cc3ccc(B4OC(C)(C)C(C)(C)O4)c(C(F)(F)F)c3)S(C)(=O)=O)c(C3CC3)cc12.
What is the InChIKey of 2-(4-chlorophenyl)-5-cyclopropyl-N-methyl-6-[methylsulfonyl-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)phenyl]methyl]amino]-1-benzofuran-3-carboxamide?
The InChIKey is NGODRHYGGGSYQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35BClF3N2O6S/c1-32(2)33(3,4)47-35(46-32)26-14-7-19(15-25(26)34(37,38)39)18-41(48(6,43)44)27-17-28-24(16-23(27)20-8-9-20)29(31(42)40-5)30(45-28)21-10-12-22(36)13-11-21/h7,10-17,20H,8-9,18H2,1-6H3,(H,40,42).
What are the key properties of 2-(4-chlorophenyl)-5-cyclopropyl-N-methyl-6-[methylsulfonyl-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)phenyl]methyl]amino]-1-benzofuran-3-carboxamide?
2-(4-chlorophenyl)-5-cyclopropyl-N-methyl-6-[methylsulfonyl-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)phenyl]methyl]amino]-1-benzofuran-3-carboxamide has a molecular weight of 702.99 g/mol, XLogP of 7.27, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-5-cyclopropyl-N-methyl-6-[methylsulfonyl-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)phenyl]methyl]amino]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 67352752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).