ethyl 2-[(3S,4S,5S)-5-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidin-3-yl]acetate

C60H70N2O16S4 — CID 139180663

IUPACethyl 2-[(3S,4S,5S)-5-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidin-3-yl]acetate
SMILESCCOC(=O)C[C@@H]1CN(S(=O)(=O)c2ccc(C)cc2)[C@H](c2ccccc2OC)[C@H]1COS(=O)(=O)c1ccc(C)cc1.CCOC(=O)C[C@@H]1CN(S(=O)(=O)c2ccc(C)cc2)[C@H](c2ccccc2OC)[C@H]1COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/2C30H35NO8S2/c2*1-5-38-29(32)18-23-19-31(40(33,34)24-14-10-21(2)11-15-24)30(26-8-6-7-9-28(26)37-4)27(23)20-39-41(35,36)25-16-12-22(3)13-17-25/h2*6-17,23,27,30H,5,18-20H2,1-4H3/t2*23-,27+,30-/m11/s1
InChIKeyZYYJQQFJNNTVEG-MOLVQZEESA-N
MW1203.49 g/mol
LogP9.30
Rot. Bonds22

About ethyl 2-[(3S,4S,5S)-5-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidin-3-yl]acetate

ethyl 2-[(3S,4S,5S)-5-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidin-3-yl]acetate (PubChem CID 139180663) has the molecular formula C60H70N2O16S4 and a molecular weight of 1203.49 g/mol. Its IUPAC name is ethyl 2-[(3S,4S,5S)-5-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3S,4S,5S)-5-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidin-3-yl]acetate
PubChem CID139180663
Molecular FormulaC60H70N2O16S4
Molecular Weight1203.49 g/mol
Exact Mass1202.36
IUPAC Nameethyl 2-[(3S,4S,5S)-5-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidin-3-yl]acetate
SMILESCCOC(=O)C[C@@H]1CN(S(=O)(=O)c2ccc(C)cc2)[C@H](c2ccccc2OC)[C@H]1COS(=O)(=O)c1ccc(C)cc1.CCOC(=O)C[C@@H]1CN(S(=O)(=O)c2ccc(C)cc2)[C@H](c2ccccc2OC)[C@H]1COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/2C30H35NO8S2/c2*1-5-38-29(32)18-23-19-31(40(33,34)24-14-10-21(2)11-15-24)30(26-8-6-7-9-28(26)37-4)27(23)20-39-41(35,36)25-16-12-22(3)13-17-25/h2*6-17,23,27,30H,5,18-20H2,1-4H3/t2*23-,27+,30-/m11/s1
InChIKeyZYYJQQFJNNTVEG-MOLVQZEESA-N
XLogP9.30
TPSA232.56 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds22
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001203.49
LogP ≤ 59.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[(15S,16S)-16-[(4-methylphenyl)sulfonyloxymethyl]-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methyl 4-methylbenzenesulfonate
CID 12556923
(2R)-2-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolidine
CID 124500770
(2S)-2-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpiperidine
CID 124500797
ethyl 2-[5-(4-methylphenyl)sulfonyl-6H-phenanthridin-6-yl]acetate
CID 10717075
ethyl 2-[(2R)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetate
CID 1479019
2-ethenyl-3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylaziridine
CID 15257948
ethyl 2-[4-(4-methylphenyl)sulfonyl-7-oxo-1,4-diazepan-5-yl]acetate
CID 69080390
(2R,3R)-2-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-3-[(E)-2-phenylethenyl]aziridine
CID 177413150
ethyl (4S)-4-(2-methoxyphenyl)-6-[(4-methylphenyl)sulfonylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 92666693
phenacyl 2-[(1S)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 2391797
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
[2-(4-fluorophenyl)-2-oxoethyl] 2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 23855331

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3S,4S,5S)-5-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidin-3-yl]acetate?
The IUPAC name of ethyl 2-[(3S,4S,5S)-5-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidin-3-yl]acetate (CID 139180663) is ethyl 2-[(3S,4S,5S)-5-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[(3S,4S,5S)-5-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidin-3-yl]acetate?
The canonical SMILES for ethyl 2-[(3S,4S,5S)-5-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidin-3-yl]acetate is CCOC(=O)C[C@@H]1CN(S(=O)(=O)c2ccc(C)cc2)[C@H](c2ccccc2OC)[C@H]1COS(=O)(=O)c1ccc(C)cc1.CCOC(=O)C[C@@H]1CN(S(=O)(=O)c2ccc(C)cc2)[C@H](c2ccccc2OC)[C@H]1COS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl 2-[(3S,4S,5S)-5-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidin-3-yl]acetate?
The InChIKey is ZYYJQQFJNNTVEG-MOLVQZEESA-N. The full InChI is InChI=1S/2C30H35NO8S2/c2*1-5-38-29(32)18-23-19-31(40(33,34)24-14-10-21(2)11-15-24)30(26-8-6-7-9-28(26)37-4)27(23)20-39-41(35,36)25-16-12-22(3)13-17-25/h2*6-17,23,27,30H,5,18-20H2,1-4H3/t2*23-,27+,30-/m11/s1.
What are the key properties of ethyl 2-[(3S,4S,5S)-5-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidin-3-yl]acetate?
ethyl 2-[(3S,4S,5S)-5-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidin-3-yl]acetate has a molecular weight of 1203.49 g/mol, XLogP of 9.30, 22 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3S,4S,5S)-5-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidin-3-yl]acetate is sourced from PubChem (CID 139180663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).