2-(4-fluorophenyl)-N-methoxy-6-[2-(N-methylanilino)ethyl-methylsulfonylamino]-5-phenyl-1-benzofuran-3-carboxamide

C32H30FN3O5S — CID 53377980

IUPAC2-(4-fluorophenyl)-N-methoxy-6-[2-(N-methylanilino)ethyl-methylsulfonylamino]-5-phenyl-1-benzofuran-3-carboxamide
SMILESCONC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCN(C)c3ccccc3)S(C)(=O)=O)c(-c3ccccc3)cc12
InChIInChI=1S/C32H30FN3O5S/c1-35(25-12-8-5-9-13-25)18-19-36(42(3,38)39)28-21-29-27(20-26(28)22-10-6-4-7-11-22)30(32(37)34-40-2)31(41-29)23-14-16-24(33)17-15-23/h4-17,20-21H,18-19H2,1-3H3,(H,34,37)
InChIKeyMOXLCJVOIJYOIP-UHFFFAOYSA-N
MW587.67 g/mol
LogP6.10
Rot. Bonds10

About 2-(4-fluorophenyl)-N-methoxy-6-[2-(N-methylanilino)ethyl-methylsulfonylamino]-5-phenyl-1-benzofuran-3-carboxamide

2-(4-fluorophenyl)-N-methoxy-6-[2-(N-methylanilino)ethyl-methylsulfonylamino]-5-phenyl-1-benzofuran-3-carboxamide (PubChem CID 53377980) has the molecular formula C32H30FN3O5S and a molecular weight of 587.67 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-methoxy-6-[2-(N-methylanilino)ethyl-methylsulfonylamino]-5-phenyl-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-N-methoxy-6-[2-(N-methylanilino)ethyl-methylsulfonylamino]-5-phenyl-1-benzofuran-3-carboxamide
PubChem CID53377980
Molecular FormulaC32H30FN3O5S
Molecular Weight587.67 g/mol
Exact Mass587.19
IUPAC Name2-(4-fluorophenyl)-N-methoxy-6-[2-(N-methylanilino)ethyl-methylsulfonylamino]-5-phenyl-1-benzofuran-3-carboxamide
SMILESCONC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCN(C)c3ccccc3)S(C)(=O)=O)c(-c3ccccc3)cc12
InChIInChI=1S/C32H30FN3O5S/c1-35(25-12-8-5-9-13-25)18-19-36(42(3,38)39)28-21-29-27(20-26(28)22-10-6-4-7-11-22)30(32(37)34-40-2)31(41-29)23-14-16-24(33)17-15-23/h4-17,20-21H,18-19H2,1-3H3,(H,34,37)
InChIKeyMOXLCJVOIJYOIP-UHFFFAOYSA-N
XLogP6.10
TPSA92.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.67
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(4-fluorophenyl)-6-[2-(N-methylanilino)ethyl-methylsulfonylamino]-5-phenyl-1-benzofuran-3-carboxylate
CID 67394191
2-(4-fluorophenyl)-N-methyl-6-[methylsulfonyl(propyl)amino]-5-phenyl-1-benzofuran-3-carboxamide
CID 53378086
2-(4-fluorophenyl)-N-methyl-6-[3-methylbutyl(methylsulfonyl)amino]-5-phenyl-1-benzofuran-3-carboxamide
CID 53378190
2-(4-fluorophenyl)-N-methyl-6-[methylsulfonyl(prop-2-enyl)amino]-5-phenyl-1-benzofuran-3-carboxamide
CID 53378508
N-[2-[benzyl(methyl)amino]ethyl]-N-[2-(4-fluorophenyl)-5-phenyl-3-propanoyl-1-benzofuran-6-yl]methanesulfonamide
CID 157274343
N-methoxy-6-[methyl(methylsulfonyl)amino]-2,5-bis(4-methylphenyl)-1-benzofuran-3-carboxamide
CID 159507195
3-[2-(4-fluorophenyl)-6-[3-fluoropropyl(methylsulfonyl)amino]-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoic acid
CID 134215690
6-[ethyl(methylsulfonyl)amino]-N-methyl-2-(4-methylphenyl)-5-phenyl-1-benzofuran-3-carboxamide
CID 162243728
2-(4-fluorophenyl)-6-[2-(N-methylanilino)ethylamino]-5-phenyl-1-benzofuran-3-carboxylic acid
CID 123970193
ethyl 4-[[2-(4-fluorophenyl)-3-[hydroxy(methylamino)methyl]-5-phenyl-1-benzofuran-6-yl]-methylsulfonylamino]butanoate
CID 123483126
2-(4-fluorophenyl)-6-[3-hydroxypropyl(methylsulfonyl)amino]-N,5-dimethyl-1-benzofuran-3-carboxamide
CID 123179356
2-(4-fluorophenyl)-6-[2-hydroxyethyl(methylsulfonyl)amino]-5-methoxy-1-benzofuran-3-carboxylic acid
CID 91485078

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-N-methoxy-6-[2-(N-methylanilino)ethyl-methylsulfonylamino]-5-phenyl-1-benzofuran-3-carboxamide?
The IUPAC name of 2-(4-fluorophenyl)-N-methoxy-6-[2-(N-methylanilino)ethyl-methylsulfonylamino]-5-phenyl-1-benzofuran-3-carboxamide (CID 53377980) is 2-(4-fluorophenyl)-N-methoxy-6-[2-(N-methylanilino)ethyl-methylsulfonylamino]-5-phenyl-1-benzofuran-3-carboxamide.
What is the SMILES notation for 2-(4-fluorophenyl)-N-methoxy-6-[2-(N-methylanilino)ethyl-methylsulfonylamino]-5-phenyl-1-benzofuran-3-carboxamide?
The canonical SMILES for 2-(4-fluorophenyl)-N-methoxy-6-[2-(N-methylanilino)ethyl-methylsulfonylamino]-5-phenyl-1-benzofuran-3-carboxamide is CONC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCN(C)c3ccccc3)S(C)(=O)=O)c(-c3ccccc3)cc12.
What is the InChIKey of 2-(4-fluorophenyl)-N-methoxy-6-[2-(N-methylanilino)ethyl-methylsulfonylamino]-5-phenyl-1-benzofuran-3-carboxamide?
The InChIKey is MOXLCJVOIJYOIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30FN3O5S/c1-35(25-12-8-5-9-13-25)18-19-36(42(3,38)39)28-21-29-27(20-26(28)22-10-6-4-7-11-22)30(32(37)34-40-2)31(41-29)23-14-16-24(33)17-15-23/h4-17,20-21H,18-19H2,1-3H3,(H,34,37).
What are the key properties of 2-(4-fluorophenyl)-N-methoxy-6-[2-(N-methylanilino)ethyl-methylsulfonylamino]-5-phenyl-1-benzofuran-3-carboxamide?
2-(4-fluorophenyl)-N-methoxy-6-[2-(N-methylanilino)ethyl-methylsulfonylamino]-5-phenyl-1-benzofuran-3-carboxamide has a molecular weight of 587.67 g/mol, XLogP of 6.10, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-N-methoxy-6-[2-(N-methylanilino)ethyl-methylsulfonylamino]-5-phenyl-1-benzofuran-3-carboxamide is sourced from PubChem (CID 53377980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).