(2R)-1-[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-2-(2,5-dimethoxyphenyl)pyrrolidine

C20H22ClNO4S — CID 9190238

IUPAC(2R)-1-[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-2-(2,5-dimethoxyphenyl)pyrrolidine
SMILESCOc1ccc(OC)c([C@H]2CCCN2S(=O)(=O)/C=C/c2ccc(Cl)cc2)c1
InChIInChI=1S/C20H22ClNO4S/c1-25-17-9-10-20(26-2)18(14-17)19-4-3-12-22(19)27(23,24)13-11-15-5-7-16(21)8-6-15/h5-11,13-14,19H,3-4,12H2,1-2H3/b13-11+/t19-/m1/s1
InChIKeyLRWMAKOHYSERTA-XSSIKURBSA-N
MW407.92 g/mol
LogP4.49
Rot. Bonds6

About (2R)-1-[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-2-(2,5-dimethoxyphenyl)pyrrolidine

(2R)-1-[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-2-(2,5-dimethoxyphenyl)pyrrolidine (PubChem CID 9190238) has the molecular formula C20H22ClNO4S and a molecular weight of 407.92 g/mol. Its IUPAC name is (2R)-1-[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-2-(2,5-dimethoxyphenyl)pyrrolidine.

Molecular Properties

Compound Name(2R)-1-[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-2-(2,5-dimethoxyphenyl)pyrrolidine
PubChem CID9190238
Molecular FormulaC20H22ClNO4S
Molecular Weight407.92 g/mol
Exact Mass407.10
IUPAC Name(2R)-1-[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-2-(2,5-dimethoxyphenyl)pyrrolidine
SMILESCOc1ccc(OC)c([C@H]2CCCN2S(=O)(=O)/C=C/c2ccc(Cl)cc2)c1
InChIInChI=1S/C20H22ClNO4S/c1-25-17-9-10-20(26-2)18(14-17)19-4-3-12-22(19)27(23,24)13-11-15-5-7-16(21)8-6-15/h5-11,13-14,19H,3-4,12H2,1-2H3/b13-11+/t19-/m1/s1
InChIKeyLRWMAKOHYSERTA-XSSIKURBSA-N
XLogP4.49
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.92
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,4-dimethoxyphenyl)-1-[(E)-2-phenylethenyl]sulfonylpyrrolidine
CID 46633684
1-(4-chloro-2-fluorophenyl)sulfonyl-2-(2,5-dimethoxyphenyl)pyrrolidine
CID 17491177
(2S)-1-(3-chloro-4-fluorophenyl)sulfonyl-2-(2,5-dimethoxyphenyl)pyrrolidine
CID 9190208
1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]sulfonylazepane
CID 46688857
1-[4-chloro-2-(trifluoromethyl)phenyl]sulfonyl-2-(2,5-dimethoxyphenyl)pyrrolidine
CID 17486260
(E)-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 46637134
(2S)-2-(2,5-dimethoxyphenyl)-1-(4-fluoro-3-nitrophenyl)sulfonylpyrrolidine
CID 9190240
(2R)-1-benzylsulfonyl-2-(2,5-dimethoxyphenyl)pyrrolidine
CID 40820260
(2R)-2-(2,5-dimethoxyphenyl)-1-(4-ethylphenyl)sulfonylpyrrolidine
CID 9190253
2-(2,5-dimethoxyphenyl)-1-(4-nitrophenyl)sulfonylpyrrolidine
CID 17404197
1-(2-bromophenyl)sulfonyl-2-(2,5-dimethoxyphenyl)pyrrolidine
CID 17488650
1-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]sulfonylpiperidine-4-carboxamide
CID 96999906

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-2-(2,5-dimethoxyphenyl)pyrrolidine?
The IUPAC name of (2R)-1-[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-2-(2,5-dimethoxyphenyl)pyrrolidine (CID 9190238) is (2R)-1-[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-2-(2,5-dimethoxyphenyl)pyrrolidine.
What is the SMILES notation for (2R)-1-[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-2-(2,5-dimethoxyphenyl)pyrrolidine?
The canonical SMILES for (2R)-1-[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-2-(2,5-dimethoxyphenyl)pyrrolidine is COc1ccc(OC)c([C@H]2CCCN2S(=O)(=O)/C=C/c2ccc(Cl)cc2)c1.
What is the InChIKey of (2R)-1-[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-2-(2,5-dimethoxyphenyl)pyrrolidine?
The InChIKey is LRWMAKOHYSERTA-XSSIKURBSA-N. The full InChI is InChI=1S/C20H22ClNO4S/c1-25-17-9-10-20(26-2)18(14-17)19-4-3-12-22(19)27(23,24)13-11-15-5-7-16(21)8-6-15/h5-11,13-14,19H,3-4,12H2,1-2H3/b13-11+/t19-/m1/s1.
What are the key properties of (2R)-1-[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-2-(2,5-dimethoxyphenyl)pyrrolidine?
(2R)-1-[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-2-(2,5-dimethoxyphenyl)pyrrolidine has a molecular weight of 407.92 g/mol, XLogP of 4.49, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-2-(2,5-dimethoxyphenyl)pyrrolidine is sourced from PubChem (CID 9190238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).