[2-(benzylcarbamoylamino)-2-oxoethyl] (2S)-1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate

C21H22ClN3O7S — CID 24980040

IUPAC[2-(benzylcarbamoylamino)-2-oxoethyl] (2S)-1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
SMILESO=C(COC(=O)[C@@H]1CC(O)CN1S(=O)(=O)c1ccc(Cl)cc1)NC(=O)NCc1ccccc1
InChIInChI=1S/C21H22ClN3O7S/c22-15-6-8-17(9-7-15)33(30,31)25-12-16(26)10-18(25)20(28)32-13-19(27)24-21(29)23-11-14-4-2-1-3-5-14/h1-9,16,18,26H,10-13H2,(H2,23,24,27,29)/t16?,18-/m0/s1
InChIKeyGBZVOSLBZMQJIB-DAFXYXGESA-N
MW495.94 g/mol
LogP1.03
Rot. Bonds7

About [2-(benzylcarbamoylamino)-2-oxoethyl] (2S)-1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate

[2-(benzylcarbamoylamino)-2-oxoethyl] (2S)-1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 24980040) has the molecular formula C21H22ClN3O7S and a molecular weight of 495.94 g/mol. Its IUPAC name is [2-(benzylcarbamoylamino)-2-oxoethyl] (2S)-1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[2-(benzylcarbamoylamino)-2-oxoethyl] (2S)-1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
PubChem CID24980040
Molecular FormulaC21H22ClN3O7S
Molecular Weight495.94 g/mol
Exact Mass495.09
IUPAC Name[2-(benzylcarbamoylamino)-2-oxoethyl] (2S)-1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
SMILESO=C(COC(=O)[C@@H]1CC(O)CN1S(=O)(=O)c1ccc(Cl)cc1)NC(=O)NCc1ccccc1
InChIInChI=1S/C21H22ClN3O7S/c22-15-6-8-17(9-7-15)33(30,31)25-12-16(26)10-18(25)20(28)32-13-19(27)24-21(29)23-11-14-4-2-1-3-5-14/h1-9,16,18,26H,10-13H2,(H2,23,24,27,29)/t16?,18-/m0/s1
InChIKeyGBZVOSLBZMQJIB-DAFXYXGESA-N
XLogP1.03
TPSA142.11 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.94
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-(benzylcarbamoylamino)-2-oxoethyl] (2S)-1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of [2-(benzylcarbamoylamino)-2-oxoethyl] (2S)-1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate (CID 24980040) is [2-(benzylcarbamoylamino)-2-oxoethyl] (2S)-1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for [2-(benzylcarbamoylamino)-2-oxoethyl] (2S)-1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for [2-(benzylcarbamoylamino)-2-oxoethyl] (2S)-1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate is O=C(COC(=O)[C@@H]1CC(O)CN1S(=O)(=O)c1ccc(Cl)cc1)NC(=O)NCc1ccccc1.
What is the InChIKey of [2-(benzylcarbamoylamino)-2-oxoethyl] (2S)-1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is GBZVOSLBZMQJIB-DAFXYXGESA-N. The full InChI is InChI=1S/C21H22ClN3O7S/c22-15-6-8-17(9-7-15)33(30,31)25-12-16(26)10-18(25)20(28)32-13-19(27)24-21(29)23-11-14-4-2-1-3-5-14/h1-9,16,18,26H,10-13H2,(H2,23,24,27,29)/t16?,18-/m0/s1.
What are the key properties of [2-(benzylcarbamoylamino)-2-oxoethyl] (2S)-1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate?
[2-(benzylcarbamoylamino)-2-oxoethyl] (2S)-1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 495.94 g/mol, XLogP of 1.03, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzylcarbamoylamino)-2-oxoethyl] (2S)-1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 24980040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).