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

C31H24FN3O5S — CID 71295319

IUPAC2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(3-phenyl-1,2-benzoxazol-5-yl)-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4onc(-c5ccccc5)c4c3)cc12
InChIInChI=1S/C31H24FN3O5S/c1-33-31(36)28-23-16-22(20-11-14-26-24(15-20)29(34-40-26)18-7-5-4-6-8-18)25(35(2)41(3,37)38)17-27(23)39-30(28)19-9-12-21(32)13-10-19/h4-17H,1-3H3,(H,33,36)
InChIKeyDAZUKQUPSYETLK-UHFFFAOYSA-N
MW569.61 g/mol
LogP6.47
Rot. Bonds6

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

2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(3-phenyl-1,2-benzoxazol-5-yl)-1-benzofuran-3-carboxamide (PubChem CID 71295319) has the molecular formula C31H24FN3O5S and a molecular weight of 569.61 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(3-phenyl-1,2-benzoxazol-5-yl)-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(3-phenyl-1,2-benzoxazol-5-yl)-1-benzofuran-3-carboxamide
PubChem CID71295319
Molecular FormulaC31H24FN3O5S
Molecular Weight569.61 g/mol
Exact Mass569.14
IUPAC Name2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(3-phenyl-1,2-benzoxazol-5-yl)-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4onc(-c5ccccc5)c4c3)cc12
InChIInChI=1S/C31H24FN3O5S/c1-33-31(36)28-23-16-22(20-11-14-26-24(15-20)29(34-40-26)18-7-5-4-6-8-18)25(35(2)41(3,37)38)17-27(23)39-30(28)19-9-12-21(32)13-10-19/h4-17H,1-3H3,(H,33,36)
InChIKeyDAZUKQUPSYETLK-UHFFFAOYSA-N
XLogP6.47
TPSA105.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.61
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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2-(4-fluorophenyl)-N,5-dimethyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
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2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[4-[(phenylsulfanylamino)methyl]phenyl]-1-benzofuran-3-carboxamide
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5-(3-ethynyl-4-methoxyphenyl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 88903244
5-[3-(7-chloro-1,3-benzoxazol-2-yl)phenyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
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5-[3-(4-fluoro-1-benzofuran-2-yl)-4-methoxyphenyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 123920045
2-(4-fluorophenyl)-5-[3-[6-(methanesulfonamido)-1,3-benzoxazol-2-yl]phenyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 53378940
2-[5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-2-methoxyphenyl]-N-methyl-1,3-benzoxazole-5-carboxamide
CID 67395305
2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-([1,2,4]triazolo[4,3-a]pyridin-6-yl)-1-benzofuran-3-carboxamide
CID 71295341

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(3-phenyl-1,2-benzoxazol-5-yl)-1-benzofuran-3-carboxamide?
The IUPAC name of 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(3-phenyl-1,2-benzoxazol-5-yl)-1-benzofuran-3-carboxamide (CID 71295319) is 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(3-phenyl-1,2-benzoxazol-5-yl)-1-benzofuran-3-carboxamide.
What is the SMILES notation for 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(3-phenyl-1,2-benzoxazol-5-yl)-1-benzofuran-3-carboxamide?
The canonical SMILES for 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(3-phenyl-1,2-benzoxazol-5-yl)-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4onc(-c5ccccc5)c4c3)cc12.
What is the InChIKey of 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(3-phenyl-1,2-benzoxazol-5-yl)-1-benzofuran-3-carboxamide?
The InChIKey is DAZUKQUPSYETLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24FN3O5S/c1-33-31(36)28-23-16-22(20-11-14-26-24(15-20)29(34-40-26)18-7-5-4-6-8-18)25(35(2)41(3,37)38)17-27(23)39-30(28)19-9-12-21(32)13-10-19/h4-17H,1-3H3,(H,33,36).
What are the key properties of 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(3-phenyl-1,2-benzoxazol-5-yl)-1-benzofuran-3-carboxamide?
2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(3-phenyl-1,2-benzoxazol-5-yl)-1-benzofuran-3-carboxamide has a molecular weight of 569.61 g/mol, XLogP of 6.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(3-phenyl-1,2-benzoxazol-5-yl)-1-benzofuran-3-carboxamide is sourced from PubChem (CID 71295319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).