carbamoyl 5-(cyclopropylmethoxy)-2-(4-fluorophenyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxylate

C22H21FN2O7S — CID 91354517

IUPACcarbamoyl 5-(cyclopropylmethoxy)-2-(4-fluorophenyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxylate
SMILESCN(c1cc2oc(-c3ccc(F)cc3)c(C(=O)OC(N)=O)c2cc1OCC1CC1)S(C)(=O)=O
InChIInChI=1S/C22H21FN2O7S/c1-25(33(2,28)29)16-10-17-15(9-18(16)30-11-12-3-4-12)19(21(26)32-22(24)27)20(31-17)13-5-7-14(23)8-6-13/h5-10,12H,3-4,11H2,1-2H3,(H2,24,27)
InChIKeyBESXQRCNJPFZFI-UHFFFAOYSA-N
MW476.48 g/mol
LogP3.66
Rot. Bonds7

About carbamoyl 5-(cyclopropylmethoxy)-2-(4-fluorophenyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxylate

carbamoyl 5-(cyclopropylmethoxy)-2-(4-fluorophenyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxylate (PubChem CID 91354517) has the molecular formula C22H21FN2O7S and a molecular weight of 476.48 g/mol. Its IUPAC name is carbamoyl 5-(cyclopropylmethoxy)-2-(4-fluorophenyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Namecarbamoyl 5-(cyclopropylmethoxy)-2-(4-fluorophenyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxylate
PubChem CID91354517
Molecular FormulaC22H21FN2O7S
Molecular Weight476.48 g/mol
Exact Mass476.11
IUPAC Namecarbamoyl 5-(cyclopropylmethoxy)-2-(4-fluorophenyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxylate
SMILESCN(c1cc2oc(-c3ccc(F)cc3)c(C(=O)OC(N)=O)c2cc1OCC1CC1)S(C)(=O)=O
InChIInChI=1S/C22H21FN2O7S/c1-25(33(2,28)29)16-10-17-15(9-18(16)30-11-12-3-4-12)19(21(26)32-22(24)27)20(31-17)13-5-7-14(23)8-6-13/h5-10,12H,3-4,11H2,1-2H3,(H2,24,27)
InChIKeyBESXQRCNJPFZFI-UHFFFAOYSA-N
XLogP3.66
TPSA129.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.48
LogP ≤ 53.66
H-Bond Donors ≤ 51
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-[methyl(methylsulfonyl)amino]-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethoxy]-1-benzofuran-3-carboxylate
CID 91424251
carbamoyl 6-(dimethylamino)-2-(4-fluorophenyl)-5-methoxy-1-benzofuran-3-carboxylate
CID 91616778
carbamoyl 2-(4-fluorophenyl)-6-[2-hydroxyethyl(methylsulfonyl)amino]-5-propan-2-yloxy-1-benzofuran-3-carboxylate
CID 90686380
5-(cyclopropylmethoxy)-2-(4-fluorophenyl)-6-(methylsulfonylmethylamino)-1-benzofuran-3-carboxylic acid
CID 142773433
carbamoyl 5-ethoxy-2-(4-fluorophenyl)-6-morpholin-4-yl-1-benzofuran-3-carboxylate
CID 91046505
6-[cyclopropylmethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-5-methoxy-1-benzofuran-3-carboxylic acid
CID 142778359
carbamoyl 6-chloro-2-(4-fluorophenyl)-5-methoxy-1-benzofuran-3-carboxylate
CID 91485530
carbamoyl 2-(4-fluorophenyl)-6-[2-hydroxyethyl(methylsulfonyl)amino]-1-benzofuran-3-carboxylate
CID 91295499
2-(4-fluorophenyl)-N,5-dimethyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 89435876
carbamoyl 6-[ethyl(morpholin-4-yl)amino]-2-(4-fluorophenyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylate
CID 91246791
carbamoyl 2-(4-fluorophenyl)-6-(1-hydroxyethyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylate
CID 90803350
2-(4-fluorophenyl)-6-[2-hydroxypropyl(methylsulfonyl)amino]-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid
CID 142778342

Frequently Asked Questions

What is the IUPAC name of carbamoyl 5-(cyclopropylmethoxy)-2-(4-fluorophenyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxylate?
The IUPAC name of carbamoyl 5-(cyclopropylmethoxy)-2-(4-fluorophenyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxylate (CID 91354517) is carbamoyl 5-(cyclopropylmethoxy)-2-(4-fluorophenyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxylate.
What is the SMILES notation for carbamoyl 5-(cyclopropylmethoxy)-2-(4-fluorophenyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxylate?
The canonical SMILES for carbamoyl 5-(cyclopropylmethoxy)-2-(4-fluorophenyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxylate is CN(c1cc2oc(-c3ccc(F)cc3)c(C(=O)OC(N)=O)c2cc1OCC1CC1)S(C)(=O)=O.
What is the InChIKey of carbamoyl 5-(cyclopropylmethoxy)-2-(4-fluorophenyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxylate?
The InChIKey is BESXQRCNJPFZFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O7S/c1-25(33(2,28)29)16-10-17-15(9-18(16)30-11-12-3-4-12)19(21(26)32-22(24)27)20(31-17)13-5-7-14(23)8-6-13/h5-10,12H,3-4,11H2,1-2H3,(H2,24,27).
What are the key properties of carbamoyl 5-(cyclopropylmethoxy)-2-(4-fluorophenyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxylate?
carbamoyl 5-(cyclopropylmethoxy)-2-(4-fluorophenyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxylate has a molecular weight of 476.48 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for carbamoyl 5-(cyclopropylmethoxy)-2-(4-fluorophenyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxylate is sourced from PubChem (CID 91354517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).