carbamoyl 2-(4-fluorophenyl)-6-[2-hydroxyethyl(methylsulfonyl)amino]-1-benzofuran-3-carboxylate

C19H17FN2O7S — CID 91295499

IUPACcarbamoyl 2-(4-fluorophenyl)-6-[2-hydroxyethyl(methylsulfonyl)amino]-1-benzofuran-3-carboxylate
SMILESCS(=O)(=O)N(CCO)c1ccc2c(C(=O)OC(N)=O)c(-c3ccc(F)cc3)oc2c1
InChIInChI=1S/C19H17FN2O7S/c1-30(26,27)22(8-9-23)13-6-7-14-15(10-13)28-17(11-2-4-12(20)5-3-11)16(14)18(24)29-19(21)25/h2-7,10,23H,8-9H2,1H3,(H2,21,25)
InChIKeyDVQLEYNUIBAJEP-UHFFFAOYSA-N
MW436.42 g/mol
LogP2.23
Rot. Bonds6

About carbamoyl 2-(4-fluorophenyl)-6-[2-hydroxyethyl(methylsulfonyl)amino]-1-benzofuran-3-carboxylate

carbamoyl 2-(4-fluorophenyl)-6-[2-hydroxyethyl(methylsulfonyl)amino]-1-benzofuran-3-carboxylate (PubChem CID 91295499) has the molecular formula C19H17FN2O7S and a molecular weight of 436.42 g/mol. Its IUPAC name is carbamoyl 2-(4-fluorophenyl)-6-[2-hydroxyethyl(methylsulfonyl)amino]-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Namecarbamoyl 2-(4-fluorophenyl)-6-[2-hydroxyethyl(methylsulfonyl)amino]-1-benzofuran-3-carboxylate
PubChem CID91295499
Molecular FormulaC19H17FN2O7S
Molecular Weight436.42 g/mol
Exact Mass436.07
IUPAC Namecarbamoyl 2-(4-fluorophenyl)-6-[2-hydroxyethyl(methylsulfonyl)amino]-1-benzofuran-3-carboxylate
SMILESCS(=O)(=O)N(CCO)c1ccc2c(C(=O)OC(N)=O)c(-c3ccc(F)cc3)oc2c1
InChIInChI=1S/C19H17FN2O7S/c1-30(26,27)22(8-9-23)13-6-7-14-15(10-13)28-17(11-2-4-12(20)5-3-11)16(14)18(24)29-19(21)25/h2-7,10,23H,8-9H2,1H3,(H2,21,25)
InChIKeyDVQLEYNUIBAJEP-UHFFFAOYSA-N
XLogP2.23
TPSA140.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.42
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

carbamoyl 2-(4-fluorophenyl)-6-[2-hydroxyethyl(methylsulfonyl)amino]-5-propan-2-yloxy-1-benzofuran-3-carboxylate
CID 90686380
carbamoyl 6-[2-hydroxyethyl(methylsulfonyl)amino]-1-benzofuran-3-carboxylate
CID 91239830
carbamoyl 2-(4-fluorophenyl)-6-[methylsulfonyl(3-methylsulfonylpropyl)amino]furo[2,3-b]pyridine-3-carboxylate
CID 123736495
2-(4-fluorophenyl)-6-[2-hydroxyethyl(methylsulfonyl)amino]-5-methoxy-1-benzofuran-3-carboxylic acid
CID 91485078
carbamoyl 5-(cyclopropylmethoxy)-2-(4-fluorophenyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxylate
CID 91354517
5-ethyl-2-(4-fluorophenyl)-4-[2-hydroxyethyl(methylsulfonyl)amino]-N-methyl-1-benzofuran-3-carboxamide
CID 69420976
carbamoyl 2-(4-fluorophenyl)-5-iodo-6-[methylsulfonyl(3-methylsulfonylpropyl)amino]furo[2,3-b]pyridine-3-carboxylate
CID 123342774
carbamoyl 6-(dimethylamino)-2-(4-fluorophenyl)-5-methoxy-1-benzofuran-3-carboxylate
CID 91616778
carbamoyl 6-chloro-2-(4-fluorophenyl)-5-methoxy-1-benzofuran-3-carboxylate
CID 91485530
carbamoyl 2-(4-fluorophenyl)-6-(1-hydroxyethyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylate
CID 90803350
ethyl 6-[but-3-enyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-5-hydroxy-1-benzofuran-3-carboxylate
CID 88981485
ethyl 2-(4-fluorophenyl)-6-[2-(N-methylanilino)ethyl-methylsulfonylamino]-5-phenyl-1-benzofuran-3-carboxylate
CID 67394191

Frequently Asked Questions

What is the IUPAC name of carbamoyl 2-(4-fluorophenyl)-6-[2-hydroxyethyl(methylsulfonyl)amino]-1-benzofuran-3-carboxylate?
The IUPAC name of carbamoyl 2-(4-fluorophenyl)-6-[2-hydroxyethyl(methylsulfonyl)amino]-1-benzofuran-3-carboxylate (CID 91295499) is carbamoyl 2-(4-fluorophenyl)-6-[2-hydroxyethyl(methylsulfonyl)amino]-1-benzofuran-3-carboxylate.
What is the SMILES notation for carbamoyl 2-(4-fluorophenyl)-6-[2-hydroxyethyl(methylsulfonyl)amino]-1-benzofuran-3-carboxylate?
The canonical SMILES for carbamoyl 2-(4-fluorophenyl)-6-[2-hydroxyethyl(methylsulfonyl)amino]-1-benzofuran-3-carboxylate is CS(=O)(=O)N(CCO)c1ccc2c(C(=O)OC(N)=O)c(-c3ccc(F)cc3)oc2c1.
What is the InChIKey of carbamoyl 2-(4-fluorophenyl)-6-[2-hydroxyethyl(methylsulfonyl)amino]-1-benzofuran-3-carboxylate?
The InChIKey is DVQLEYNUIBAJEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN2O7S/c1-30(26,27)22(8-9-23)13-6-7-14-15(10-13)28-17(11-2-4-12(20)5-3-11)16(14)18(24)29-19(21)25/h2-7,10,23H,8-9H2,1H3,(H2,21,25).
What are the key properties of carbamoyl 2-(4-fluorophenyl)-6-[2-hydroxyethyl(methylsulfonyl)amino]-1-benzofuran-3-carboxylate?
carbamoyl 2-(4-fluorophenyl)-6-[2-hydroxyethyl(methylsulfonyl)amino]-1-benzofuran-3-carboxylate has a molecular weight of 436.42 g/mol, XLogP of 2.23, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for carbamoyl 2-(4-fluorophenyl)-6-[2-hydroxyethyl(methylsulfonyl)amino]-1-benzofuran-3-carboxylate is sourced from PubChem (CID 91295499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).