[(3R,4S)-4-(3,4-dimethoxyphenyl)-4-ethyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl] acetate

C23H29NO6S — CID 10411343

IUPAC[(3R,4S)-4-(3,4-dimethoxyphenyl)-4-ethyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl] acetate
SMILESCC[C@]1(c2ccc(OC)c(OC)c2)CN(S(=O)(=O)c2ccc(C)cc2)C[C@@H]1OC(C)=O
InChIInChI=1S/C23H29NO6S/c1-6-23(18-9-12-20(28-4)21(13-18)29-5)15-24(14-22(23)30-17(3)25)31(26,27)19-10-7-16(2)8-11-19/h7-13,22H,6,14-15H2,1-5H3/t22-,23+/m0/s1
InChIKeyPUMZQCGTIMSGDV-XZOQPEGZSA-N
MW447.55 g/mol
LogP3.30
Rot. Bonds7

About [(3R,4S)-4-(3,4-dimethoxyphenyl)-4-ethyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl] acetate

[(3R,4S)-4-(3,4-dimethoxyphenyl)-4-ethyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl] acetate (PubChem CID 10411343) has the molecular formula C23H29NO6S and a molecular weight of 447.55 g/mol. Its IUPAC name is [(3R,4S)-4-(3,4-dimethoxyphenyl)-4-ethyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl] acetate.

Molecular Properties

Compound Name[(3R,4S)-4-(3,4-dimethoxyphenyl)-4-ethyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl] acetate
PubChem CID10411343
Molecular FormulaC23H29NO6S
Molecular Weight447.55 g/mol
Exact Mass447.17
IUPAC Name[(3R,4S)-4-(3,4-dimethoxyphenyl)-4-ethyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl] acetate
SMILESCC[C@]1(c2ccc(OC)c(OC)c2)CN(S(=O)(=O)c2ccc(C)cc2)C[C@@H]1OC(C)=O
InChIInChI=1S/C23H29NO6S/c1-6-23(18-9-12-20(28-4)21(13-18)29-5)15-24(14-22(23)30-17(3)25)31(26,27)19-10-7-16(2)8-11-19/h7-13,22H,6,14-15H2,1-5H3/t22-,23+/m0/s1
InChIKeyPUMZQCGTIMSGDV-XZOQPEGZSA-N
XLogP3.30
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.55
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3,4-dimethoxyphenyl)sulfonyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane
CID 26544552
[(2R,6R,7S)-6-hydroxy-4-(4-methylphenyl)sulfonyl-10,13-dioxo-1,4,9-triazatricyclo[7.4.0.02,6]tridec-11-en-7-yl] N-[(3,4-dimethoxyphenyl)methyl]carbamate
CID 46902279
2-methoxy-5-(4-methoxy-3,3-dimethylpyrrolidin-1-yl)sulfonylbenzoic acid
CID 166259283
dimethyl (4R,5S,7S,7aS)-7-[(3,4-dimethoxyphenyl)methylcarbamoyloxy]-7a-hydroxy-2-(4-methylphenyl)sulfonyl-3,3a,4,5,6,7-hexahydro-1H-isoindole-4,5-dicarboxylate
CID 46902271
[(3R,3aS,7aS)-3a-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-3,6,7,7a-tetrahydro-2H-indol-3-yl]methanol
CID 10694561
1-(3,4-dimethoxyphenyl)sulfonyl-4-(4-methylphenyl)piperazine
CID 1279364
[4-(chloromethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl] acetate
CID 72829703
5-ethoxy-3,3-dimethyl-1-(4-methylphenyl)sulfonylpiperidine
CID 135054158
(3aR,7aS)-3a-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-3,7a-dihydro-2H-indole
CID 134960353
1-(3,4-dimethoxyphenyl)sulfonyl-3-methylsulfonylpyrrolidine
CID 90584724
1-[4-methoxy-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]phenyl]ethanone
CID 8742968
(3-chloro-4-methoxyphenyl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 100688213

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-4-(3,4-dimethoxyphenyl)-4-ethyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl] acetate?
The IUPAC name of [(3R,4S)-4-(3,4-dimethoxyphenyl)-4-ethyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl] acetate (CID 10411343) is [(3R,4S)-4-(3,4-dimethoxyphenyl)-4-ethyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl] acetate.
What is the SMILES notation for [(3R,4S)-4-(3,4-dimethoxyphenyl)-4-ethyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl] acetate?
The canonical SMILES for [(3R,4S)-4-(3,4-dimethoxyphenyl)-4-ethyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl] acetate is CC[C@]1(c2ccc(OC)c(OC)c2)CN(S(=O)(=O)c2ccc(C)cc2)C[C@@H]1OC(C)=O.
What is the InChIKey of [(3R,4S)-4-(3,4-dimethoxyphenyl)-4-ethyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl] acetate?
The InChIKey is PUMZQCGTIMSGDV-XZOQPEGZSA-N. The full InChI is InChI=1S/C23H29NO6S/c1-6-23(18-9-12-20(28-4)21(13-18)29-5)15-24(14-22(23)30-17(3)25)31(26,27)19-10-7-16(2)8-11-19/h7-13,22H,6,14-15H2,1-5H3/t22-,23+/m0/s1.
What are the key properties of [(3R,4S)-4-(3,4-dimethoxyphenyl)-4-ethyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl] acetate?
[(3R,4S)-4-(3,4-dimethoxyphenyl)-4-ethyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl] acetate has a molecular weight of 447.55 g/mol, XLogP of 3.30, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-4-(3,4-dimethoxyphenyl)-4-ethyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl] acetate is sourced from PubChem (CID 10411343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).