ethyl 2-[(2S,4R,5S)-5-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-4-nitropyrrolidin-2-yl]acetate

C21H23ClN2O6S — CID 102195897

IUPACethyl 2-[(2S,4R,5S)-5-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-4-nitropyrrolidin-2-yl]acetate
SMILESCCOC(=O)C[C@@H]1C[C@@H]([N+](=O)[O-])[C@H](c2ccc(Cl)cc2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H23ClN2O6S/c1-3-30-20(25)13-17-12-19(24(26)27)21(15-6-8-16(22)9-7-15)23(17)31(28,29)18-10-4-14(2)5-11-18/h4-11,17,19,21H,3,12-13H2,1-2H3/t17-,19+,21-/m0/s1
InChIKeyQUXWJDZJBDWPEZ-DSKINZAPSA-N
MW466.94 g/mol
LogP3.75
Rot. Bonds7

About ethyl 2-[(2S,4R,5S)-5-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-4-nitropyrrolidin-2-yl]acetate

ethyl 2-[(2S,4R,5S)-5-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-4-nitropyrrolidin-2-yl]acetate (PubChem CID 102195897) has the molecular formula C21H23ClN2O6S and a molecular weight of 466.94 g/mol. Its IUPAC name is ethyl 2-[(2S,4R,5S)-5-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-4-nitropyrrolidin-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(2S,4R,5S)-5-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-4-nitropyrrolidin-2-yl]acetate
PubChem CID102195897
Molecular FormulaC21H23ClN2O6S
Molecular Weight466.94 g/mol
Exact Mass466.10
IUPAC Nameethyl 2-[(2S,4R,5S)-5-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-4-nitropyrrolidin-2-yl]acetate
SMILESCCOC(=O)C[C@@H]1C[C@@H]([N+](=O)[O-])[C@H](c2ccc(Cl)cc2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H23ClN2O6S/c1-3-30-20(25)13-17-12-19(24(26)27)21(15-6-8-16(22)9-7-15)23(17)31(28,29)18-10-4-14(2)5-11-18/h4-11,17,19,21H,3,12-13H2,1-2H3/t17-,19+,21-/m0/s1
InChIKeyQUXWJDZJBDWPEZ-DSKINZAPSA-N
XLogP3.75
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.94
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(2R,4R,5R)-2-(4-chlorophenyl)-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidin-4-yl]acetate
CID 122381123
ethyl 2-[(2R,3S,4R)-7-chloro-1-(4-methylphenyl)sulfonyl-3-nitro-2-phenyl-3,4-dihydro-2H-quinolin-4-yl]acetate
CID 122221098
ethyl 2-[(2S,4S)-4-benzyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate
CID 53384072
ethyl 2-[4-(4-methylphenyl)sulfonyl-7-oxo-1,4-diazepan-5-yl]acetate
CID 69080390
ethyl 2-[(2R,3S,4R)-2-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-3-nitro-3,4-dihydro-2H-quinolin-4-yl]acetate
CID 134841392
ethyl (E)-2-[(2S,3R)-3-(4-methylphenyl)-1-(4-methylphenyl)sulfonylaziridin-2-yl]-3-phenylprop-2-enoate
CID 177447242
ethyl 2-[(2R)-1-(4-chlorophenyl)sulfonyl-3-oxopiperazin-2-yl]acetate
CID 1479023
4-chloro-N-[[(2R)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]benzamide
CID 7286218
methyl 1-(4-chlorophenyl)sulfonyl-5-[(4-methylphenyl)methylcarbamoyl]-2-(2-nitrophenyl)pyrrolidine-3-carboxylate
CID 23735451
methyl 2-[4-chloro-11-(4-methylphenyl)sulfonyl-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-10-yl]acetate
CID 102229861
diethyl (2R,5S)-5-(4-chlorophenyl)-3-(4-methylphenyl)sulfonyl-2-phenyl-1,3-oxazolidine-4,4-dicarboxylate
CID 175667876
ethyl 1-(4-chlorophenyl)sulfonyl-6-ethyl-4-oxopiperidine-2-carboxylate
CID 59342392

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2S,4R,5S)-5-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-4-nitropyrrolidin-2-yl]acetate?
The IUPAC name of ethyl 2-[(2S,4R,5S)-5-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-4-nitropyrrolidin-2-yl]acetate (CID 102195897) is ethyl 2-[(2S,4R,5S)-5-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-4-nitropyrrolidin-2-yl]acetate.
What is the SMILES notation for ethyl 2-[(2S,4R,5S)-5-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-4-nitropyrrolidin-2-yl]acetate?
The canonical SMILES for ethyl 2-[(2S,4R,5S)-5-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-4-nitropyrrolidin-2-yl]acetate is CCOC(=O)C[C@@H]1C[C@@H]([N+](=O)[O-])[C@H](c2ccc(Cl)cc2)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl 2-[(2S,4R,5S)-5-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-4-nitropyrrolidin-2-yl]acetate?
The InChIKey is QUXWJDZJBDWPEZ-DSKINZAPSA-N. The full InChI is InChI=1S/C21H23ClN2O6S/c1-3-30-20(25)13-17-12-19(24(26)27)21(15-6-8-16(22)9-7-15)23(17)31(28,29)18-10-4-14(2)5-11-18/h4-11,17,19,21H,3,12-13H2,1-2H3/t17-,19+,21-/m0/s1.
What are the key properties of ethyl 2-[(2S,4R,5S)-5-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-4-nitropyrrolidin-2-yl]acetate?
ethyl 2-[(2S,4R,5S)-5-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-4-nitropyrrolidin-2-yl]acetate has a molecular weight of 466.94 g/mol, XLogP of 3.75, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2S,4R,5S)-5-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-4-nitropyrrolidin-2-yl]acetate is sourced from PubChem (CID 102195897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).