[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate

C20H19ClN2O7S — CID 2999980

IUPAC[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
SMILESO=C(COC(=O)C1CCCN1S(=O)(=O)c1ccc(Cl)cc1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C20H19ClN2O7S/c21-13-3-6-15(7-4-13)31(26,27)23-9-1-2-16(23)20(25)28-11-19(24)22-14-5-8-17-18(10-14)30-12-29-17/h3-8,10,16H,1-2,9,11-12H2,(H,22,24)
InChIKeyAPQKKPFEESGEDW-UHFFFAOYSA-N
MW466.90 g/mol
LogP2.40
Rot. Bonds6

About [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate

[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate (PubChem CID 2999980) has the molecular formula C20H19ClN2O7S and a molecular weight of 466.90 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
PubChem CID2999980
Molecular FormulaC20H19ClN2O7S
Molecular Weight466.90 g/mol
Exact Mass466.06
IUPAC Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
SMILESO=C(COC(=O)C1CCCN1S(=O)(=O)c1ccc(Cl)cc1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C20H19ClN2O7S/c21-13-3-6-15(7-4-13)31(26,27)23-9-1-2-16(23)20(25)28-11-19(24)22-14-5-8-17-18(10-14)30-12-29-17/h3-8,10,16H,1-2,9,11-12H2,(H,22,24)
InChIKeyAPQKKPFEESGEDW-UHFFFAOYSA-N
XLogP2.40
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.90
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 2999511
[2-(3-fluoroanilino)-2-oxoethyl] 1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 4802676
[2-(4-cyanoanilino)-2-oxoethyl] (2R)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 40942099
[2-(2-chloroanilino)-2-oxoethyl] (2R)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 2598923
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 4269838
(2R)-1-(4-chlorophenyl)sulfonyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidine-2-carboxamide
CID 92887723
2-[(2R)-1-(4-chlorophenyl)sulfonylpiperidin-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 26562263
[2-oxo-2-(propylamino)ethyl] (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 7895110
[2-(2-methoxyanilino)-2-oxoethyl] (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 2598971
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 3919435
(2S)-N-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxamide
CID 8700873
(2S)-1-(benzenesulfonyl)-N-(1,3-benzodioxol-5-yl)piperidine-2-carboxamide
CID 8018672

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate (CID 2999980) is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate is O=C(COC(=O)C1CCCN1S(=O)(=O)c1ccc(Cl)cc1)Nc1ccc2c(c1)OCO2.
What is the InChIKey of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate?
The InChIKey is APQKKPFEESGEDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O7S/c21-13-3-6-15(7-4-13)31(26,27)23-9-1-2-16(23)20(25)28-11-19(24)22-14-5-8-17-18(10-14)30-12-29-17/h3-8,10,16H,1-2,9,11-12H2,(H,22,24).
What are the key properties of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate?
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate has a molecular weight of 466.90 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 2999980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).