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

C21H20FNO6S — CID 142778359

IUPAC6-[cyclopropylmethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-5-methoxy-1-benzofuran-3-carboxylic acid
SMILESCOc1cc2c(C(=O)O)c(-c3ccc(F)cc3)oc2cc1N(CC1CC1)S(C)(=O)=O
InChIInChI=1S/C21H20FNO6S/c1-28-18-9-15-17(10-16(18)23(30(2,26)27)11-12-3-4-12)29-20(19(15)21(24)25)13-5-7-14(22)8-6-13/h5-10,12H,3-4,11H2,1-2H3,(H,24,25)
InChIKeyQCJAKGZBZSJMRG-UHFFFAOYSA-N
MW433.46 g/mol
LogP4.12
Rot. Bonds7

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

6-[cyclopropylmethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-5-methoxy-1-benzofuran-3-carboxylic acid (PubChem CID 142778359) has the molecular formula C21H20FNO6S and a molecular weight of 433.46 g/mol. Its IUPAC name is 6-[cyclopropylmethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-5-methoxy-1-benzofuran-3-carboxylic acid.

Molecular Properties

Compound Name6-[cyclopropylmethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-5-methoxy-1-benzofuran-3-carboxylic acid
PubChem CID142778359
Molecular FormulaC21H20FNO6S
Molecular Weight433.46 g/mol
Exact Mass433.10
IUPAC Name6-[cyclopropylmethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-5-methoxy-1-benzofuran-3-carboxylic acid
SMILESCOc1cc2c(C(=O)O)c(-c3ccc(F)cc3)oc2cc1N(CC1CC1)S(C)(=O)=O
InChIInChI=1S/C21H20FNO6S/c1-28-18-9-15-17(10-16(18)23(30(2,26)27)11-12-3-4-12)29-20(19(15)21(24)25)13-5-7-14(22)8-6-13/h5-10,12H,3-4,11H2,1-2H3,(H,24,25)
InChIKeyQCJAKGZBZSJMRG-UHFFFAOYSA-N
XLogP4.12
TPSA97.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-fluorophenyl)-6-[2-hydroxyethyl(methylsulfonyl)amino]-5-methoxy-1-benzofuran-3-carboxylic acid
CID 91485078
2-(4-fluorophenyl)-6-[2-hydroxypropyl(methylsulfonyl)amino]-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid
CID 142778342
5-(cyclopropylmethoxy)-2-(4-fluorophenyl)-6-(methylsulfonylmethylamino)-1-benzofuran-3-carboxylic acid
CID 142773433
2-(4-fluorophenyl)-6-[methylsulfonyl(1,3-thiazol-2-ylmethyl)amino]-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid
CID 142773584
6-(diethylamino)-5-ethoxy-2-(4-fluorophenyl)-1-benzofuran-3-carboxylic acid
CID 142773431
[4-[[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]methyl]-2-methoxyphenyl]boronic acid
CID 53372828
carbamoyl 5-(cyclopropylmethoxy)-2-(4-fluorophenyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxylate
CID 91354517
6-[(dimethylamino)methyl]-2-(4-fluorophenyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid
CID 142773399
5-cyclopropyl-2-[4-(4-fluorophenoxy)phenyl]-6-[methylsulfonyl(piperidin-4-yl)amino]-1-benzofuran-3-carboxylic acid
CID 142761422
carbamoyl 6-(dimethylamino)-2-(4-fluorophenyl)-5-methoxy-1-benzofuran-3-carboxylate
CID 91616778
[6-[bis(methylsulfonyl)amino]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl] trifluoromethanesulfonate
CID 59275442
N-[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]methanesulfonamide
CID 158180134

Frequently Asked Questions

What is the IUPAC name of 6-[cyclopropylmethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-5-methoxy-1-benzofuran-3-carboxylic acid?
The IUPAC name of 6-[cyclopropylmethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-5-methoxy-1-benzofuran-3-carboxylic acid (CID 142778359) is 6-[cyclopropylmethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-5-methoxy-1-benzofuran-3-carboxylic acid.
What is the SMILES notation for 6-[cyclopropylmethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-5-methoxy-1-benzofuran-3-carboxylic acid?
The canonical SMILES for 6-[cyclopropylmethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-5-methoxy-1-benzofuran-3-carboxylic acid is COc1cc2c(C(=O)O)c(-c3ccc(F)cc3)oc2cc1N(CC1CC1)S(C)(=O)=O.
What is the InChIKey of 6-[cyclopropylmethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-5-methoxy-1-benzofuran-3-carboxylic acid?
The InChIKey is QCJAKGZBZSJMRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FNO6S/c1-28-18-9-15-17(10-16(18)23(30(2,26)27)11-12-3-4-12)29-20(19(15)21(24)25)13-5-7-14(22)8-6-13/h5-10,12H,3-4,11H2,1-2H3,(H,24,25).
What are the key properties of 6-[cyclopropylmethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-5-methoxy-1-benzofuran-3-carboxylic acid?
6-[cyclopropylmethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-5-methoxy-1-benzofuran-3-carboxylic acid has a molecular weight of 433.46 g/mol, XLogP of 4.12, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[cyclopropylmethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-5-methoxy-1-benzofuran-3-carboxylic acid is sourced from PubChem (CID 142778359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).