methyl 4-[[[3-(methylcarbamoyl)-2-(4-methylphenyl)-5-phenyl-1-benzofuran-6-yl]-methylsulfonylamino]methyl]benzoate

C33H30N2O6S — CID 159026185

IUPACmethyl 4-[[[3-(methylcarbamoyl)-2-(4-methylphenyl)-5-phenyl-1-benzofuran-6-yl]-methylsulfonylamino]methyl]benzoate
SMILESCNC(=O)c1c(-c2ccc(C)cc2)oc2cc(N(Cc3ccc(C(=O)OC)cc3)S(C)(=O)=O)c(-c3ccccc3)cc12
InChIInChI=1S/C33H30N2O6S/c1-21-10-14-24(15-11-21)31-30(32(36)34-2)27-18-26(23-8-6-5-7-9-23)28(19-29(27)41-31)35(42(4,38)39)20-22-12-16-25(17-13-22)33(37)40-3/h5-19H,20H2,1-4H3,(H,34,36)
InChIKeyXMLONMNPUPBHQO-UHFFFAOYSA-N
MW582.68 g/mol
LogP6.19
Rot. Bonds8

About methyl 4-[[[3-(methylcarbamoyl)-2-(4-methylphenyl)-5-phenyl-1-benzofuran-6-yl]-methylsulfonylamino]methyl]benzoate

methyl 4-[[[3-(methylcarbamoyl)-2-(4-methylphenyl)-5-phenyl-1-benzofuran-6-yl]-methylsulfonylamino]methyl]benzoate (PubChem CID 159026185) has the molecular formula C33H30N2O6S and a molecular weight of 582.68 g/mol. Its IUPAC name is methyl 4-[[[3-(methylcarbamoyl)-2-(4-methylphenyl)-5-phenyl-1-benzofuran-6-yl]-methylsulfonylamino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[3-(methylcarbamoyl)-2-(4-methylphenyl)-5-phenyl-1-benzofuran-6-yl]-methylsulfonylamino]methyl]benzoate
PubChem CID159026185
Molecular FormulaC33H30N2O6S
Molecular Weight582.68 g/mol
Exact Mass582.18
IUPAC Namemethyl 4-[[[3-(methylcarbamoyl)-2-(4-methylphenyl)-5-phenyl-1-benzofuran-6-yl]-methylsulfonylamino]methyl]benzoate
SMILESCNC(=O)c1c(-c2ccc(C)cc2)oc2cc(N(Cc3ccc(C(=O)OC)cc3)S(C)(=O)=O)c(-c3ccccc3)cc12
InChIInChI=1S/C33H30N2O6S/c1-21-10-14-24(15-11-21)31-30(32(36)34-2)27-18-26(23-8-6-5-7-9-23)28(19-29(27)41-31)35(42(4,38)39)20-22-12-16-25(17-13-22)33(37)40-3/h5-19H,20H2,1-4H3,(H,34,36)
InChIKeyXMLONMNPUPBHQO-UHFFFAOYSA-N
XLogP6.19
TPSA105.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.68
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[[3-(methylcarbamoyl)-2-(4-methylphenyl)-5-phenyl-1-benzofuran-6-yl]-methylsulfonylamino]methyl]benzoate with MolForge

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Related Compounds

6-[(3-methoxyphenyl)methyl-methylsulfonylamino]-N-methyl-2-(4-methylphenyl)-5-phenyl-1-benzofuran-3-carboxamide
CID 159896460
6-[ethyl(methylsulfonyl)amino]-N-methyl-2-(4-methylphenyl)-5-phenyl-1-benzofuran-3-carboxamide
CID 162243728
N-methyl-2-(4-methylphenyl)-6-[(2-methylphenyl)methyl-methylsulfonylamino]-5-phenyl-1-benzofuran-3-carboxamide
CID 159896457
2-(4-fluorophenyl)-N-methyl-6-[methylsulfonyl(propyl)amino]-5-phenyl-1-benzofuran-3-carboxamide
CID 53378086
2-(4-fluorophenyl)-N-methyl-6-[methylsulfonyl(prop-2-enyl)amino]-5-phenyl-1-benzofuran-3-carboxamide
CID 53378508
2-(4-fluorophenyl)-N-methyl-6-[3-methylbutyl(methylsulfonyl)amino]-5-phenyl-1-benzofuran-3-carboxamide
CID 53378190
6-[cyclohex-2-en-1-yl(methylsulfonyl)amino]-N-methyl-2-(4-methylphenyl)-5-phenyl-1-benzofuran-3-carboxamide
CID 159839290
6-[4-(benzimidazol-1-yl)butyl-methylsulfonylamino]-N-methyl-2-(4-methylphenyl)-5-phenyl-1-benzofuran-3-carboxamide
CID 159106386
5-[3-(tert-butylcarbamoyl)phenyl]-6-[ethyl(methylsulfonyl)amino]-N-methyl-2-[4-(4-methylphenoxy)phenyl]-1-benzofuran-3-carboxamide
CID 129088104
N-methoxy-6-[methyl(methylsulfonyl)amino]-2,5-bis(4-methylphenyl)-1-benzofuran-3-carboxamide
CID 159507195
N-(4-methylpentyl)-N-[2-(4-methylphenyl)-5-phenyl-3-propanoyl-1-benzofuran-6-yl]methanesulfonamide
CID 158209105
3-[2-(4-fluorophenyl)-6-[3-fluoropropyl(methylsulfonyl)amino]-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoic acid
CID 134215690

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[3-(methylcarbamoyl)-2-(4-methylphenyl)-5-phenyl-1-benzofuran-6-yl]-methylsulfonylamino]methyl]benzoate?
The IUPAC name of methyl 4-[[[3-(methylcarbamoyl)-2-(4-methylphenyl)-5-phenyl-1-benzofuran-6-yl]-methylsulfonylamino]methyl]benzoate (CID 159026185) is methyl 4-[[[3-(methylcarbamoyl)-2-(4-methylphenyl)-5-phenyl-1-benzofuran-6-yl]-methylsulfonylamino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[3-(methylcarbamoyl)-2-(4-methylphenyl)-5-phenyl-1-benzofuran-6-yl]-methylsulfonylamino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[3-(methylcarbamoyl)-2-(4-methylphenyl)-5-phenyl-1-benzofuran-6-yl]-methylsulfonylamino]methyl]benzoate is CNC(=O)c1c(-c2ccc(C)cc2)oc2cc(N(Cc3ccc(C(=O)OC)cc3)S(C)(=O)=O)c(-c3ccccc3)cc12.
What is the InChIKey of methyl 4-[[[3-(methylcarbamoyl)-2-(4-methylphenyl)-5-phenyl-1-benzofuran-6-yl]-methylsulfonylamino]methyl]benzoate?
The InChIKey is XMLONMNPUPBHQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N2O6S/c1-21-10-14-24(15-11-21)31-30(32(36)34-2)27-18-26(23-8-6-5-7-9-23)28(19-29(27)41-31)35(42(4,38)39)20-22-12-16-25(17-13-22)33(37)40-3/h5-19H,20H2,1-4H3,(H,34,36).
What are the key properties of methyl 4-[[[3-(methylcarbamoyl)-2-(4-methylphenyl)-5-phenyl-1-benzofuran-6-yl]-methylsulfonylamino]methyl]benzoate?
methyl 4-[[[3-(methylcarbamoyl)-2-(4-methylphenyl)-5-phenyl-1-benzofuran-6-yl]-methylsulfonylamino]methyl]benzoate has a molecular weight of 582.68 g/mol, XLogP of 6.19, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[3-(methylcarbamoyl)-2-(4-methylphenyl)-5-phenyl-1-benzofuran-6-yl]-methylsulfonylamino]methyl]benzoate is sourced from PubChem (CID 159026185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).