2-(4-fluorophenyl)-5-[4-methoxy-3-(4-methoxy-1,3-benzoxazol-2-yl)phenyl]-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

C32H26FN3O7S — CID 123887764

IUPAC2-(4-fluorophenyl)-5-[4-methoxy-3-(4-methoxy-1,3-benzoxazol-2-yl)phenyl]-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
SMILESCOc1ccc(-c2cc3c(C(N)=O)c(-c4ccc(F)cc4)oc3cc2N(C)S(C)(=O)=O)cc1-c1nc2c(OC)cccc2o1
InChIInChI=1S/C32H26FN3O7S/c1-36(44(4,38)39)23-16-27-21(28(31(34)37)30(42-27)17-8-11-19(33)12-9-17)15-20(23)18-10-13-24(40-2)22(14-18)32-35-29-25(41-3)6-5-7-26(29)43-32/h5-16H,1-4H3,(H2,34,37)
InChIKeyASFMENMJKSGBQW-UHFFFAOYSA-N
MW615.64 g/mol
LogP6.23
Rot. Bonds8

About 2-(4-fluorophenyl)-5-[4-methoxy-3-(4-methoxy-1,3-benzoxazol-2-yl)phenyl]-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

2-(4-fluorophenyl)-5-[4-methoxy-3-(4-methoxy-1,3-benzoxazol-2-yl)phenyl]-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (PubChem CID 123887764) has the molecular formula C32H26FN3O7S and a molecular weight of 615.64 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5-[4-methoxy-3-(4-methoxy-1,3-benzoxazol-2-yl)phenyl]-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-5-[4-methoxy-3-(4-methoxy-1,3-benzoxazol-2-yl)phenyl]-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
PubChem CID123887764
Molecular FormulaC32H26FN3O7S
Molecular Weight615.64 g/mol
Exact Mass615.15
IUPAC Name2-(4-fluorophenyl)-5-[4-methoxy-3-(4-methoxy-1,3-benzoxazol-2-yl)phenyl]-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
SMILESCOc1ccc(-c2cc3c(C(N)=O)c(-c4ccc(F)cc4)oc3cc2N(C)S(C)(=O)=O)cc1-c1nc2c(OC)cccc2o1
InChIInChI=1S/C32H26FN3O7S/c1-36(44(4,38)39)23-16-27-21(28(31(34)37)30(42-27)17-8-11-19(33)12-9-17)15-20(23)18-10-13-24(40-2)22(14-18)32-35-29-25(41-3)6-5-7-26(29)43-32/h5-16H,1-4H3,(H2,34,37)
InChIKeyASFMENMJKSGBQW-UHFFFAOYSA-N
XLogP6.23
TPSA138.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.64
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-5-[4-methoxy-3-(4-methoxy-1,3-benzoxazol-2-yl)phenyl]-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
The IUPAC name of 2-(4-fluorophenyl)-5-[4-methoxy-3-(4-methoxy-1,3-benzoxazol-2-yl)phenyl]-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (CID 123887764) is 2-(4-fluorophenyl)-5-[4-methoxy-3-(4-methoxy-1,3-benzoxazol-2-yl)phenyl]-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.
What is the SMILES notation for 2-(4-fluorophenyl)-5-[4-methoxy-3-(4-methoxy-1,3-benzoxazol-2-yl)phenyl]-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
The canonical SMILES for 2-(4-fluorophenyl)-5-[4-methoxy-3-(4-methoxy-1,3-benzoxazol-2-yl)phenyl]-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is COc1ccc(-c2cc3c(C(N)=O)c(-c4ccc(F)cc4)oc3cc2N(C)S(C)(=O)=O)cc1-c1nc2c(OC)cccc2o1.
What is the InChIKey of 2-(4-fluorophenyl)-5-[4-methoxy-3-(4-methoxy-1,3-benzoxazol-2-yl)phenyl]-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
The InChIKey is ASFMENMJKSGBQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26FN3O7S/c1-36(44(4,38)39)23-16-27-21(28(31(34)37)30(42-27)17-8-11-19(33)12-9-17)15-20(23)18-10-13-24(40-2)22(14-18)32-35-29-25(41-3)6-5-7-26(29)43-32/h5-16H,1-4H3,(H2,34,37).
What are the key properties of 2-(4-fluorophenyl)-5-[4-methoxy-3-(4-methoxy-1,3-benzoxazol-2-yl)phenyl]-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
2-(4-fluorophenyl)-5-[4-methoxy-3-(4-methoxy-1,3-benzoxazol-2-yl)phenyl]-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide has a molecular weight of 615.64 g/mol, XLogP of 6.23, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-5-[4-methoxy-3-(4-methoxy-1,3-benzoxazol-2-yl)phenyl]-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 123887764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).