2-(4-fluorophenyl)-7-(hydroxymethyl)-N-methyl-5-[methyl(methylsulfonyl)amino]-7,8-dihydrofuro[3,2-e][1]benzofuran-1-carboxamide

C21H21FN2O6S — CID 25095863

IUPAC2-(4-fluorophenyl)-7-(hydroxymethyl)-N-methyl-5-[methyl(methylsulfonyl)amino]-7,8-dihydrofuro[3,2-e][1]benzofuran-1-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c3c(c12)CC(CO)O3
InChIInChI=1S/C21H21FN2O6S/c1-23-21(26)18-17-14-8-13(10-25)29-20(14)15(24(2)31(3,27)28)9-16(17)30-19(18)11-4-6-12(22)7-5-11/h4-7,9,13,25H,8,10H2,1-3H3,(H,23,26)
InChIKeyBTKYTXYNTUVQFH-UHFFFAOYSA-N
MW448.47 g/mol
LogP2.29
Rot. Bonds5

About 2-(4-fluorophenyl)-7-(hydroxymethyl)-N-methyl-5-[methyl(methylsulfonyl)amino]-7,8-dihydrofuro[3,2-e][1]benzofuran-1-carboxamide

2-(4-fluorophenyl)-7-(hydroxymethyl)-N-methyl-5-[methyl(methylsulfonyl)amino]-7,8-dihydrofuro[3,2-e][1]benzofuran-1-carboxamide (PubChem CID 25095863) has the molecular formula C21H21FN2O6S and a molecular weight of 448.47 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-7-(hydroxymethyl)-N-methyl-5-[methyl(methylsulfonyl)amino]-7,8-dihydrofuro[3,2-e][1]benzofuran-1-carboxamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-7-(hydroxymethyl)-N-methyl-5-[methyl(methylsulfonyl)amino]-7,8-dihydrofuro[3,2-e][1]benzofuran-1-carboxamide
PubChem CID25095863
Molecular FormulaC21H21FN2O6S
Molecular Weight448.47 g/mol
Exact Mass448.11
IUPAC Name2-(4-fluorophenyl)-7-(hydroxymethyl)-N-methyl-5-[methyl(methylsulfonyl)amino]-7,8-dihydrofuro[3,2-e][1]benzofuran-1-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c3c(c12)CC(CO)O3
InChIInChI=1S/C21H21FN2O6S/c1-23-21(26)18-17-14-8-13(10-25)29-20(14)15(24(2)31(3,27)28)9-16(17)30-19(18)11-4-6-12(22)7-5-11/h4-7,9,13,25H,8,10H2,1-3H3,(H,23,26)
InChIKeyBTKYTXYNTUVQFH-UHFFFAOYSA-N
XLogP2.29
TPSA109.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.47
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(4-fluorophenyl)-1-(methylcarbamoyl)-5-[methyl(methylsulfonyl)amino]-7,8-dihydrofuro[3,2-e][1]benzofuran-7-yl]methyl methanesulfonate
CID 86641545
2-(4-fluorophenyl)-N,5-dimethyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 89435876
2-(4-fluorophenyl)-N,7-dimethyl-5-(methylamino)-7,8-dihydrofuro[3,2-e][1]benzofuran-1-carboxamide
CID 25095607
2-(4-fluorophenyl)-5-[5-(hydroxymethyl)-1-methylpiperidin-3-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 123336805
5-[(2R)-6-(4-fluorobenzoyl)piperidin-2-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 87055070
2-(4-fluorophenyl)-6-[3-hydroxypropyl(methylsulfonyl)amino]-N,5-dimethyl-1-benzofuran-3-carboxamide
CID 123179356
5-ethyl-2-(4-fluorophenyl)-4-[2-hydroxyethyl(methylsulfonyl)amino]-N-methyl-1-benzofuran-3-carboxamide
CID 69420976
2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-pteridin-6-yl)-1-benzofuran-3-carboxamide
CID 129012261
2-(4-fluorophenyl)-5-[(1S)-3-[2-(4-fluorophenyl)acetyl]cyclohexyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 121360237
2-(4-fluorophenyl)-5-[(1R)-3-[2-(4-fluorophenyl)acetyl]cyclohexyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 121360236
2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[4-[(phenylsulfanylamino)methyl]phenyl]-1-benzofuran-3-carboxamide
CID 123636533
5-[4-(1-fluoroethylidene)-5-methylidene-1H-pyrrol-2-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 123821381

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-7-(hydroxymethyl)-N-methyl-5-[methyl(methylsulfonyl)amino]-7,8-dihydrofuro[3,2-e][1]benzofuran-1-carboxamide?
The IUPAC name of 2-(4-fluorophenyl)-7-(hydroxymethyl)-N-methyl-5-[methyl(methylsulfonyl)amino]-7,8-dihydrofuro[3,2-e][1]benzofuran-1-carboxamide (CID 25095863) is 2-(4-fluorophenyl)-7-(hydroxymethyl)-N-methyl-5-[methyl(methylsulfonyl)amino]-7,8-dihydrofuro[3,2-e][1]benzofuran-1-carboxamide.
What is the SMILES notation for 2-(4-fluorophenyl)-7-(hydroxymethyl)-N-methyl-5-[methyl(methylsulfonyl)amino]-7,8-dihydrofuro[3,2-e][1]benzofuran-1-carboxamide?
The canonical SMILES for 2-(4-fluorophenyl)-7-(hydroxymethyl)-N-methyl-5-[methyl(methylsulfonyl)amino]-7,8-dihydrofuro[3,2-e][1]benzofuran-1-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c3c(c12)CC(CO)O3.
What is the InChIKey of 2-(4-fluorophenyl)-7-(hydroxymethyl)-N-methyl-5-[methyl(methylsulfonyl)amino]-7,8-dihydrofuro[3,2-e][1]benzofuran-1-carboxamide?
The InChIKey is BTKYTXYNTUVQFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O6S/c1-23-21(26)18-17-14-8-13(10-25)29-20(14)15(24(2)31(3,27)28)9-16(17)30-19(18)11-4-6-12(22)7-5-11/h4-7,9,13,25H,8,10H2,1-3H3,(H,23,26).
What are the key properties of 2-(4-fluorophenyl)-7-(hydroxymethyl)-N-methyl-5-[methyl(methylsulfonyl)amino]-7,8-dihydrofuro[3,2-e][1]benzofuran-1-carboxamide?
2-(4-fluorophenyl)-7-(hydroxymethyl)-N-methyl-5-[methyl(methylsulfonyl)amino]-7,8-dihydrofuro[3,2-e][1]benzofuran-1-carboxamide has a molecular weight of 448.47 g/mol, XLogP of 2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-7-(hydroxymethyl)-N-methyl-5-[methyl(methylsulfonyl)amino]-7,8-dihydrofuro[3,2-e][1]benzofuran-1-carboxamide is sourced from PubChem (CID 25095863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).