ethyl 4-[2-[(2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate

C22H25ClN2O7S — CID 2077952

IUPACethyl 4-[2-[(2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H25ClN2O7S/c1-4-31-22(28)20-14(3)24-13(2)19(20)18(26)12-32-21(27)17-6-5-11-25(17)33(29,30)16-9-7-15(23)8-10-16/h7-10,17,24H,4-6,11-12H2,1-3H3/t17-/m0/s1
InChIKeyOGLSQHPAHPZCLF-KRWDZBQOSA-N
MW496.97 g/mol
LogP3.04
Rot. Bonds8

About ethyl 4-[2-[(2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate

ethyl 4-[2-[(2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 2077952) has the molecular formula C22H25ClN2O7S and a molecular weight of 496.97 g/mol. Its IUPAC name is ethyl 4-[2-[(2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[(2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID2077952
Molecular FormulaC22H25ClN2O7S
Molecular Weight496.97 g/mol
Exact Mass496.11
IUPAC Nameethyl 4-[2-[(2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H25ClN2O7S/c1-4-31-22(28)20-14(3)24-13(2)19(20)18(26)12-32-21(27)17-6-5-11-25(17)33(29,30)16-9-7-15(23)8-10-16/h7-10,17,24H,4-6,11-12H2,1-3H3/t17-/m0/s1
InChIKeyOGLSQHPAHPZCLF-KRWDZBQOSA-N
XLogP3.04
TPSA122.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.97
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[(2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 4-[2-[(2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate (CID 2077952) is ethyl 4-[2-[(2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 4-[2-[(2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 4-[2-[(2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of ethyl 4-[2-[(2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is OGLSQHPAHPZCLF-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H25ClN2O7S/c1-4-31-22(28)20-14(3)24-13(2)19(20)18(26)12-32-21(27)17-6-5-11-25(17)33(29,30)16-9-7-15(23)8-10-16/h7-10,17,24H,4-6,11-12H2,1-3H3/t17-/m0/s1.
What are the key properties of ethyl 4-[2-[(2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 4-[2-[(2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 496.97 g/mol, XLogP of 3.04, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[(2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 2077952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).