2-(4-fluorophenyl)-6-[2-hydroxyethyl(methylsulfonyl)amino]-5-methoxy-1-benzofuran-3-carboxylic acid

C19H18FNO7S — CID 91485078

IUPAC2-(4-fluorophenyl)-6-[2-hydroxyethyl(methylsulfonyl)amino]-5-methoxy-1-benzofuran-3-carboxylic acid
SMILESCOc1cc2c(C(=O)O)c(-c3ccc(F)cc3)oc2cc1N(CCO)S(C)(=O)=O
InChIInChI=1S/C19H18FNO7S/c1-27-16-9-13-15(10-14(16)21(7-8-22)29(2,25)26)28-18(17(13)19(23)24)11-3-5-12(20)6-4-11/h3-6,9-10,22H,7-8H2,1-2H3,(H,23,24)
InChIKeyMHHGIGBWTDFKKE-UHFFFAOYSA-N
MW423.42 g/mol
LogP2.70
Rot. Bonds7

About 2-(4-fluorophenyl)-6-[2-hydroxyethyl(methylsulfonyl)amino]-5-methoxy-1-benzofuran-3-carboxylic acid

2-(4-fluorophenyl)-6-[2-hydroxyethyl(methylsulfonyl)amino]-5-methoxy-1-benzofuran-3-carboxylic acid (PubChem CID 91485078) has the molecular formula C19H18FNO7S and a molecular weight of 423.42 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-6-[2-hydroxyethyl(methylsulfonyl)amino]-5-methoxy-1-benzofuran-3-carboxylic acid.

Molecular Properties

Compound Name2-(4-fluorophenyl)-6-[2-hydroxyethyl(methylsulfonyl)amino]-5-methoxy-1-benzofuran-3-carboxylic acid
PubChem CID91485078
Molecular FormulaC19H18FNO7S
Molecular Weight423.42 g/mol
Exact Mass423.08
IUPAC Name2-(4-fluorophenyl)-6-[2-hydroxyethyl(methylsulfonyl)amino]-5-methoxy-1-benzofuran-3-carboxylic acid
SMILESCOc1cc2c(C(=O)O)c(-c3ccc(F)cc3)oc2cc1N(CCO)S(C)(=O)=O
InChIInChI=1S/C19H18FNO7S/c1-27-16-9-13-15(10-14(16)21(7-8-22)29(2,25)26)28-18(17(13)19(23)24)11-3-5-12(20)6-4-11/h3-6,9-10,22H,7-8H2,1-2H3,(H,23,24)
InChIKeyMHHGIGBWTDFKKE-UHFFFAOYSA-N
XLogP2.70
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.42
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-[cyclopropylmethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-5-methoxy-1-benzofuran-3-carboxylic acid
CID 142778359
carbamoyl 2-(4-fluorophenyl)-6-[2-hydroxyethyl(methylsulfonyl)amino]-5-propan-2-yloxy-1-benzofuran-3-carboxylate
CID 90686380
2-(4-fluorophenyl)-6-[2-hydroxypropyl(methylsulfonyl)amino]-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid
CID 142778342
2-(4-fluorophenyl)-6-[methylsulfonyl(1,3-thiazol-2-ylmethyl)amino]-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid
CID 142773584
2-(4-fluorophenyl)-6-[3-hydroxypropyl(methylsulfonyl)amino]-N,5-dimethyl-1-benzofuran-3-carboxamide
CID 123179356
6-(diethylamino)-5-ethoxy-2-(4-fluorophenyl)-1-benzofuran-3-carboxylic acid
CID 142773431
2-(4-fluorophenyl)-N-methyl-6-[methylsulfonyl(propyl)amino]-5-phenyl-1-benzofuran-3-carboxamide
CID 53378086
carbamoyl 2-(4-fluorophenyl)-6-[2-hydroxyethyl(methylsulfonyl)amino]-1-benzofuran-3-carboxylate
CID 91295499
2-(4-fluorophenyl)-6-(1H-imidazol-2-yl)-5-methoxy-1-benzofuran-3-carboxylic acid
CID 142773481
2-(4-fluorophenyl)-N-methoxy-6-[2-(N-methylanilino)ethyl-methylsulfonylamino]-5-phenyl-1-benzofuran-3-carboxamide
CID 53377980
2-(4-fluorophenyl)-N-methyl-6-[3-methylbutyl(methylsulfonyl)amino]-5-phenyl-1-benzofuran-3-carboxamide
CID 53378190
carbamoyl 6-(dimethylamino)-2-(4-fluorophenyl)-5-methoxy-1-benzofuran-3-carboxylate
CID 91616778

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-6-[2-hydroxyethyl(methylsulfonyl)amino]-5-methoxy-1-benzofuran-3-carboxylic acid?
The IUPAC name of 2-(4-fluorophenyl)-6-[2-hydroxyethyl(methylsulfonyl)amino]-5-methoxy-1-benzofuran-3-carboxylic acid (CID 91485078) is 2-(4-fluorophenyl)-6-[2-hydroxyethyl(methylsulfonyl)amino]-5-methoxy-1-benzofuran-3-carboxylic acid.
What is the SMILES notation for 2-(4-fluorophenyl)-6-[2-hydroxyethyl(methylsulfonyl)amino]-5-methoxy-1-benzofuran-3-carboxylic acid?
The canonical SMILES for 2-(4-fluorophenyl)-6-[2-hydroxyethyl(methylsulfonyl)amino]-5-methoxy-1-benzofuran-3-carboxylic acid is COc1cc2c(C(=O)O)c(-c3ccc(F)cc3)oc2cc1N(CCO)S(C)(=O)=O.
What is the InChIKey of 2-(4-fluorophenyl)-6-[2-hydroxyethyl(methylsulfonyl)amino]-5-methoxy-1-benzofuran-3-carboxylic acid?
The InChIKey is MHHGIGBWTDFKKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FNO7S/c1-27-16-9-13-15(10-14(16)21(7-8-22)29(2,25)26)28-18(17(13)19(23)24)11-3-5-12(20)6-4-11/h3-6,9-10,22H,7-8H2,1-2H3,(H,23,24).
What are the key properties of 2-(4-fluorophenyl)-6-[2-hydroxyethyl(methylsulfonyl)amino]-5-methoxy-1-benzofuran-3-carboxylic acid?
2-(4-fluorophenyl)-6-[2-hydroxyethyl(methylsulfonyl)amino]-5-methoxy-1-benzofuran-3-carboxylic acid has a molecular weight of 423.42 g/mol, XLogP of 2.70, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-6-[2-hydroxyethyl(methylsulfonyl)amino]-5-methoxy-1-benzofuran-3-carboxylic acid is sourced from PubChem (CID 91485078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).