carbamoyl 2-(4-fluorophenyl)-6-[2-hydroxyethyl(methylsulfonyl)amino]-5-propan-2-yloxy-1-benzofuran-3-carboxylate

C22H23FN2O8S — CID 90686380

IUPACcarbamoyl 2-(4-fluorophenyl)-6-[2-hydroxyethyl(methylsulfonyl)amino]-5-propan-2-yloxy-1-benzofuran-3-carboxylate
SMILESCC(C)Oc1cc2c(C(=O)OC(N)=O)c(-c3ccc(F)cc3)oc2cc1N(CCO)S(C)(=O)=O
InChIInChI=1S/C22H23FN2O8S/c1-12(2)31-18-10-15-17(11-16(18)25(8-9-26)34(3,29)30)32-20(13-4-6-14(23)7-5-13)19(15)21(27)33-22(24)28/h4-7,10-12,26H,8-9H2,1-3H3,(H2,24,28)
InChIKeyKPSISRWOIXONBE-UHFFFAOYSA-N
MW494.50 g/mol
LogP3.02
Rot. Bonds8

About carbamoyl 2-(4-fluorophenyl)-6-[2-hydroxyethyl(methylsulfonyl)amino]-5-propan-2-yloxy-1-benzofuran-3-carboxylate

carbamoyl 2-(4-fluorophenyl)-6-[2-hydroxyethyl(methylsulfonyl)amino]-5-propan-2-yloxy-1-benzofuran-3-carboxylate (PubChem CID 90686380) has the molecular formula C22H23FN2O8S and a molecular weight of 494.50 g/mol. Its IUPAC name is carbamoyl 2-(4-fluorophenyl)-6-[2-hydroxyethyl(methylsulfonyl)amino]-5-propan-2-yloxy-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Namecarbamoyl 2-(4-fluorophenyl)-6-[2-hydroxyethyl(methylsulfonyl)amino]-5-propan-2-yloxy-1-benzofuran-3-carboxylate
PubChem CID90686380
Molecular FormulaC22H23FN2O8S
Molecular Weight494.50 g/mol
Exact Mass494.12
IUPAC Namecarbamoyl 2-(4-fluorophenyl)-6-[2-hydroxyethyl(methylsulfonyl)amino]-5-propan-2-yloxy-1-benzofuran-3-carboxylate
SMILESCC(C)Oc1cc2c(C(=O)OC(N)=O)c(-c3ccc(F)cc3)oc2cc1N(CCO)S(C)(=O)=O
InChIInChI=1S/C22H23FN2O8S/c1-12(2)31-18-10-15-17(11-16(18)25(8-9-26)34(3,29)30)32-20(13-4-6-14(23)7-5-13)19(15)21(27)33-22(24)28/h4-7,10-12,26H,8-9H2,1-3H3,(H2,24,28)
InChIKeyKPSISRWOIXONBE-UHFFFAOYSA-N
XLogP3.02
TPSA149.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.50
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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]-1-benzofuran-3-carboxylate
CID 91295499
2-(4-fluorophenyl)-6-[2-hydroxypropyl(methylsulfonyl)amino]-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid
CID 142778342
2-(4-fluorophenyl)-6-[2-hydroxyethyl(methylsulfonyl)amino]-5-methoxy-1-benzofuran-3-carboxylic acid
CID 91485078
carbamoyl 2-(4-fluorophenyl)-6-(1-hydroxyethyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylate
CID 90803350
carbamoyl 6-[ethyl(morpholin-4-yl)amino]-2-(4-fluorophenyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylate
CID 91246791
carbamoyl 5-(cyclopropylmethoxy)-2-(4-fluorophenyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxylate
CID 91354517
carbamoyl 2-(4-fluorophenyl)-6-(morpholin-4-ylmethyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylate
CID 90789103
carbamoyl 6-(dimethylamino)-2-(4-fluorophenyl)-5-methoxy-1-benzofuran-3-carboxylate
CID 91616778
2-(4-fluorophenyl)-6-[methylsulfonyl(1,3-thiazol-2-ylmethyl)amino]-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid
CID 142773584
carbamoyl 2-(4-fluorophenyl)-6-(5-methyl-2-oxo-1,3-oxazolidin-5-yl)-5-propan-2-yloxy-1-benzofuran-3-carboxylate
CID 91420471
ethyl 6-carbamoyl-2-(4-fluorophenyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylate
CID 68683187
2-(4-fluorophenyl)-6-[3-hydroxypropyl(methylsulfonyl)amino]-N,5-dimethyl-1-benzofuran-3-carboxamide
CID 123179356

Frequently Asked Questions

What is the IUPAC name of carbamoyl 2-(4-fluorophenyl)-6-[2-hydroxyethyl(methylsulfonyl)amino]-5-propan-2-yloxy-1-benzofuran-3-carboxylate?
The IUPAC name of carbamoyl 2-(4-fluorophenyl)-6-[2-hydroxyethyl(methylsulfonyl)amino]-5-propan-2-yloxy-1-benzofuran-3-carboxylate (CID 90686380) is carbamoyl 2-(4-fluorophenyl)-6-[2-hydroxyethyl(methylsulfonyl)amino]-5-propan-2-yloxy-1-benzofuran-3-carboxylate.
What is the SMILES notation for carbamoyl 2-(4-fluorophenyl)-6-[2-hydroxyethyl(methylsulfonyl)amino]-5-propan-2-yloxy-1-benzofuran-3-carboxylate?
The canonical SMILES for carbamoyl 2-(4-fluorophenyl)-6-[2-hydroxyethyl(methylsulfonyl)amino]-5-propan-2-yloxy-1-benzofuran-3-carboxylate is CC(C)Oc1cc2c(C(=O)OC(N)=O)c(-c3ccc(F)cc3)oc2cc1N(CCO)S(C)(=O)=O.
What is the InChIKey of carbamoyl 2-(4-fluorophenyl)-6-[2-hydroxyethyl(methylsulfonyl)amino]-5-propan-2-yloxy-1-benzofuran-3-carboxylate?
The InChIKey is KPSISRWOIXONBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O8S/c1-12(2)31-18-10-15-17(11-16(18)25(8-9-26)34(3,29)30)32-20(13-4-6-14(23)7-5-13)19(15)21(27)33-22(24)28/h4-7,10-12,26H,8-9H2,1-3H3,(H2,24,28).
What are the key properties of carbamoyl 2-(4-fluorophenyl)-6-[2-hydroxyethyl(methylsulfonyl)amino]-5-propan-2-yloxy-1-benzofuran-3-carboxylate?
carbamoyl 2-(4-fluorophenyl)-6-[2-hydroxyethyl(methylsulfonyl)amino]-5-propan-2-yloxy-1-benzofuran-3-carboxylate has a molecular weight of 494.50 g/mol, XLogP of 3.02, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for carbamoyl 2-(4-fluorophenyl)-6-[2-hydroxyethyl(methylsulfonyl)amino]-5-propan-2-yloxy-1-benzofuran-3-carboxylate is sourced from PubChem (CID 90686380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).