methyl 3-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyloxymethyl]furan-2-carboxylate

C20H23NO7S — CID 55459429

IUPACmethyl 3-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyloxymethyl]furan-2-carboxylate
SMILESCOC(=O)c1occc1COC(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C20H23NO7S/c1-26-20(23)19-16(10-13-27-19)14-28-18(22)9-6-15-4-7-17(8-5-15)29(24,25)21-11-2-3-12-21/h4-5,7-8,10,13H,2-3,6,9,11-12,14H2,1H3
InChIKeyLWKWUNZOADTPJF-UHFFFAOYSA-N
MW421.47 g/mol
LogP2.53
Rot. Bonds8

About methyl 3-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyloxymethyl]furan-2-carboxylate

methyl 3-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyloxymethyl]furan-2-carboxylate (PubChem CID 55459429) has the molecular formula C20H23NO7S and a molecular weight of 421.47 g/mol. Its IUPAC name is methyl 3-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyloxymethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyloxymethyl]furan-2-carboxylate
PubChem CID55459429
Molecular FormulaC20H23NO7S
Molecular Weight421.47 g/mol
Exact Mass421.12
IUPAC Namemethyl 3-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyloxymethyl]furan-2-carboxylate
SMILESCOC(=O)c1occc1COC(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C20H23NO7S/c1-26-20(23)19-16(10-13-27-19)14-28-18(22)9-6-15-4-7-17(8-5-15)29(24,25)21-11-2-3-12-21/h4-5,7-8,10,13H,2-3,6,9,11-12,14H2,1H3
InChIKeyLWKWUNZOADTPJF-UHFFFAOYSA-N
XLogP2.53
TPSA103.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.47
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(2-methoxyphenyl)methyl 3-(4-piperidin-1-ylsulfonylphenyl)propanoate
CID 8789866
[(E)-but-2-enyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate
CID 55475357
(2-methoxyphenyl)methyl 3-(4-morpholin-4-ylsulfonylphenyl)propanoate
CID 8761548
[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate
CID 42988742
(4-methylphenyl)methyl 3-(4-morpholin-4-ylsulfonylphenyl)propanoate
CID 7824832
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate
CID 7833231
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate
CID 7833234
[2-(ethylcarbamoylamino)-2-oxoethyl] 3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoate
CID 27137679
[2-(1-cyclopropylethylamino)-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate
CID 55398761
methyl 3-[4-(4-oxopiperidin-1-yl)sulfonylphenyl]propanoate
CID 24827910
2-(4-cyanophenoxy)ethyl 3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoate
CID 38130980
(4-pyrazol-1-ylphenyl)methyl 3-(4-piperidin-1-ylsulfonylphenyl)propanoate
CID 55396668

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyloxymethyl]furan-2-carboxylate?
The IUPAC name of methyl 3-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyloxymethyl]furan-2-carboxylate (CID 55459429) is methyl 3-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyloxymethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 3-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyloxymethyl]furan-2-carboxylate?
The canonical SMILES for methyl 3-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyloxymethyl]furan-2-carboxylate is COC(=O)c1occc1COC(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of methyl 3-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyloxymethyl]furan-2-carboxylate?
The InChIKey is LWKWUNZOADTPJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO7S/c1-26-20(23)19-16(10-13-27-19)14-28-18(22)9-6-15-4-7-17(8-5-15)29(24,25)21-11-2-3-12-21/h4-5,7-8,10,13H,2-3,6,9,11-12,14H2,1H3.
What are the key properties of methyl 3-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyloxymethyl]furan-2-carboxylate?
methyl 3-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyloxymethyl]furan-2-carboxylate has a molecular weight of 421.47 g/mol, XLogP of 2.53, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyloxymethyl]furan-2-carboxylate is sourced from PubChem (CID 55459429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).