2-(4-fluorophenyl)-6-[3-hydroxypropyl(methylsulfonyl)amino]-N,5-dimethyl-1-benzofuran-3-carboxamide

C21H23FN2O5S — CID 123179356

IUPAC2-(4-fluorophenyl)-6-[3-hydroxypropyl(methylsulfonyl)amino]-N,5-dimethyl-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCCO)S(C)(=O)=O)c(C)cc12
InChIInChI=1S/C21H23FN2O5S/c1-13-11-16-18(12-17(13)24(9-4-10-25)30(3,27)28)29-20(19(16)21(26)23-2)14-5-7-15(22)8-6-14/h5-8,11-12,25H,4,9-10H2,1-3H3,(H,23,26)
InChIKeyQUQBNAIJGLEBSR-UHFFFAOYSA-N
MW434.49 g/mol
LogP3.06
Rot. Bonds7

About 2-(4-fluorophenyl)-6-[3-hydroxypropyl(methylsulfonyl)amino]-N,5-dimethyl-1-benzofuran-3-carboxamide

2-(4-fluorophenyl)-6-[3-hydroxypropyl(methylsulfonyl)amino]-N,5-dimethyl-1-benzofuran-3-carboxamide (PubChem CID 123179356) has the molecular formula C21H23FN2O5S and a molecular weight of 434.49 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-6-[3-hydroxypropyl(methylsulfonyl)amino]-N,5-dimethyl-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-6-[3-hydroxypropyl(methylsulfonyl)amino]-N,5-dimethyl-1-benzofuran-3-carboxamide
PubChem CID123179356
Molecular FormulaC21H23FN2O5S
Molecular Weight434.49 g/mol
Exact Mass434.13
IUPAC Name2-(4-fluorophenyl)-6-[3-hydroxypropyl(methylsulfonyl)amino]-N,5-dimethyl-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCCO)S(C)(=O)=O)c(C)cc12
InChIInChI=1S/C21H23FN2O5S/c1-13-11-16-18(12-17(13)24(9-4-10-25)30(3,27)28)29-20(19(16)21(26)23-2)14-5-7-15(22)8-6-14/h5-8,11-12,25H,4,9-10H2,1-3H3,(H,23,26)
InChIKeyQUQBNAIJGLEBSR-UHFFFAOYSA-N
XLogP3.06
TPSA99.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-fluorophenyl)-N,5-dimethyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 89435876
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
ethyl 2-(4-fluorophenyl)-5-methyl-6-[methylsulfonyl(pent-4-enyl)amino]-1-benzofuran-3-carboxylate
CID 88981494
3-[2-(4-fluorophenyl)-6-[3-fluoropropyl(methylsulfonyl)amino]-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoic acid
CID 134215690
2-(4-fluorophenyl)-N-methyl-6-[methylsulfonyl(prop-2-enyl)amino]-5-phenyl-1-benzofuran-3-carboxamide
CID 53378508
[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethylamino]-2-oxoethyl]carbamic acid
CID 122573346
2-(4-fluorophenyl)-6-[3-fluoropropyl(methylsulfonyl)amino]-N-methyl-5-[3-[(1,1,1-trifluoro-2-methylpropan-2-yl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide
CID 134226203
2-(4-fluorophenyl)-6-[2-hydroxyethyl(methylsulfonyl)amino]-5-methoxy-1-benzofuran-3-carboxylic acid
CID 91485078
[6-[bis(methylsulfonyl)amino]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl] trifluoromethanesulfonate
CID 59275442
5-acetyl-2-(4-fluorophenyl)-N,6-dimethyl-1-benzofuran-3-carboxamide
CID 70800629
2-[2-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethoxy]ethoxy]acetic acid
CID 122573446

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-6-[3-hydroxypropyl(methylsulfonyl)amino]-N,5-dimethyl-1-benzofuran-3-carboxamide?
The IUPAC name of 2-(4-fluorophenyl)-6-[3-hydroxypropyl(methylsulfonyl)amino]-N,5-dimethyl-1-benzofuran-3-carboxamide (CID 123179356) is 2-(4-fluorophenyl)-6-[3-hydroxypropyl(methylsulfonyl)amino]-N,5-dimethyl-1-benzofuran-3-carboxamide.
What is the SMILES notation for 2-(4-fluorophenyl)-6-[3-hydroxypropyl(methylsulfonyl)amino]-N,5-dimethyl-1-benzofuran-3-carboxamide?
The canonical SMILES for 2-(4-fluorophenyl)-6-[3-hydroxypropyl(methylsulfonyl)amino]-N,5-dimethyl-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCCO)S(C)(=O)=O)c(C)cc12.
What is the InChIKey of 2-(4-fluorophenyl)-6-[3-hydroxypropyl(methylsulfonyl)amino]-N,5-dimethyl-1-benzofuran-3-carboxamide?
The InChIKey is QUQBNAIJGLEBSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O5S/c1-13-11-16-18(12-17(13)24(9-4-10-25)30(3,27)28)29-20(19(16)21(26)23-2)14-5-7-15(22)8-6-14/h5-8,11-12,25H,4,9-10H2,1-3H3,(H,23,26).
What are the key properties of 2-(4-fluorophenyl)-6-[3-hydroxypropyl(methylsulfonyl)amino]-N,5-dimethyl-1-benzofuran-3-carboxamide?
2-(4-fluorophenyl)-6-[3-hydroxypropyl(methylsulfonyl)amino]-N,5-dimethyl-1-benzofuran-3-carboxamide has a molecular weight of 434.49 g/mol, XLogP of 3.06, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-6-[3-hydroxypropyl(methylsulfonyl)amino]-N,5-dimethyl-1-benzofuran-3-carboxamide is sourced from PubChem (CID 123179356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).