[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate

C19H21ClN2O6S — CID 30549692

IUPAC[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
SMILESCN(Cc1ccco1)C(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C19H21ClN2O6S/c1-21(12-15-5-4-10-27-15)18(23)13-28-19(24)14-6-7-16(20)17(11-14)29(25,26)22-8-2-3-9-22/h4-7,10-11H,2-3,8-9,12-13H2,1H3
InChIKeyIRYLUVSRNDMRMU-UHFFFAOYSA-N
MW440.91 g/mol
LogP2.53
Rot. Bonds7

About [2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate

[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate (PubChem CID 30549692) has the molecular formula C19H21ClN2O6S and a molecular weight of 440.91 g/mol. Its IUPAC name is [2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
PubChem CID30549692
Molecular FormulaC19H21ClN2O6S
Molecular Weight440.91 g/mol
Exact Mass440.08
IUPAC Name[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
SMILESCN(Cc1ccco1)C(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C19H21ClN2O6S/c1-21(12-15-5-4-10-27-15)18(23)13-28-19(24)14-6-7-16(20)17(11-14)29(25,26)22-8-2-3-9-22/h4-7,10-11H,2-3,8-9,12-13H2,1H3
InChIKeyIRYLUVSRNDMRMU-UHFFFAOYSA-N
XLogP2.53
TPSA97.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.91
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate
CID 4877834
[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate
CID 3951592
[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 55304439
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 43000374
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate
CID 16504076
[2-(tert-butylamino)-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2513720
(2-morpholin-4-yl-2-oxoethyl) 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2433649
[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate
CID 30563009
[2-[di(propan-2-yl)amino]-2-oxoethyl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate
CID 3582523
4-chloro-N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 99181571
[2-(methylcarbamoylamino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate
CID 2550455
[2-(cyclopentylamino)-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2999971

Frequently Asked Questions

What is the IUPAC name of [2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate?
The IUPAC name of [2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate (CID 30549692) is [2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate?
The canonical SMILES for [2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate is CN(Cc1ccco1)C(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1.
What is the InChIKey of [2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate?
The InChIKey is IRYLUVSRNDMRMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O6S/c1-21(12-15-5-4-10-27-15)18(23)13-28-19(24)14-6-7-16(20)17(11-14)29(25,26)22-8-2-3-9-22/h4-7,10-11H,2-3,8-9,12-13H2,1H3.
What are the key properties of [2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate?
[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate has a molecular weight of 440.91 g/mol, XLogP of 2.53, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 30549692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).