(2S)-1-(3-chloro-4-fluorophenyl)sulfonyl-2-(2,5-dimethoxyphenyl)pyrrolidine

C18H19ClFNO4S — CID 9190208

IUPAC(2S)-1-(3-chloro-4-fluorophenyl)sulfonyl-2-(2,5-dimethoxyphenyl)pyrrolidine
SMILESCOc1ccc(OC)c([C@@H]2CCCN2S(=O)(=O)c2ccc(F)c(Cl)c2)c1
InChIInChI=1S/C18H19ClFNO4S/c1-24-12-5-8-18(25-2)14(10-12)17-4-3-9-21(17)26(22,23)13-6-7-16(20)15(19)11-13/h5-8,10-11,17H,3-4,9H2,1-2H3/t17-/m0/s1
InChIKeyRWWNPYQZNQWRKI-KRWDZBQOSA-N
MW399.87 g/mol
LogP4.02
Rot. Bonds5

About (2S)-1-(3-chloro-4-fluorophenyl)sulfonyl-2-(2,5-dimethoxyphenyl)pyrrolidine

(2S)-1-(3-chloro-4-fluorophenyl)sulfonyl-2-(2,5-dimethoxyphenyl)pyrrolidine (PubChem CID 9190208) has the molecular formula C18H19ClFNO4S and a molecular weight of 399.87 g/mol. Its IUPAC name is (2S)-1-(3-chloro-4-fluorophenyl)sulfonyl-2-(2,5-dimethoxyphenyl)pyrrolidine.

Molecular Properties

Compound Name(2S)-1-(3-chloro-4-fluorophenyl)sulfonyl-2-(2,5-dimethoxyphenyl)pyrrolidine
PubChem CID9190208
Molecular FormulaC18H19ClFNO4S
Molecular Weight399.87 g/mol
Exact Mass399.07
IUPAC Name(2S)-1-(3-chloro-4-fluorophenyl)sulfonyl-2-(2,5-dimethoxyphenyl)pyrrolidine
SMILESCOc1ccc(OC)c([C@@H]2CCCN2S(=O)(=O)c2ccc(F)c(Cl)c2)c1
InChIInChI=1S/C18H19ClFNO4S/c1-24-12-5-8-18(25-2)14(10-12)17-4-3-9-21(17)26(22,23)13-6-7-16(20)15(19)11-13/h5-8,10-11,17H,3-4,9H2,1-2H3/t17-/m0/s1
InChIKeyRWWNPYQZNQWRKI-KRWDZBQOSA-N
XLogP4.02
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.87
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(2,5-dimethoxyphenyl)-1-(4-fluoro-3-nitrophenyl)sulfonylpyrrolidine
CID 9190240
1-(4-chloro-2-fluorophenyl)sulfonyl-2-(2,5-dimethoxyphenyl)pyrrolidine
CID 17491177
(2R)-2-(2,5-dimethoxyphenyl)-1-(4-ethylphenyl)sulfonylpyrrolidine
CID 9190253
2-(2,5-dimethoxyphenyl)-1-(4-nitrophenyl)sulfonylpyrrolidine
CID 17404197
1-[4-chloro-2-(trifluoromethyl)phenyl]sulfonyl-2-(2,5-dimethoxyphenyl)pyrrolidine
CID 17486260
2-(2,5-dimethoxyphenyl)-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine
CID 46823397
5-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one
CID 9190196
[(2S)-1-(3-chloro-4-fluorophenyl)sulfonylpyrrolidin-2-yl]-(4-methoxyphenyl)methanone
CID 97236322
(2R)-1-[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-2-(2,5-dimethoxyphenyl)pyrrolidine
CID 9190238
1-[4-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]sulfonylphenyl]pyrrolidin-2-one
CID 40987453
(2R)-2-(2,4-dimethoxyphenyl)-1-(3,4-dimethylphenyl)sulfonylpyrrolidine
CID 26531225
1-(2-bromophenyl)sulfonyl-2-(2,5-dimethoxyphenyl)pyrrolidine
CID 17488650

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3-chloro-4-fluorophenyl)sulfonyl-2-(2,5-dimethoxyphenyl)pyrrolidine?
The IUPAC name of (2S)-1-(3-chloro-4-fluorophenyl)sulfonyl-2-(2,5-dimethoxyphenyl)pyrrolidine (CID 9190208) is (2S)-1-(3-chloro-4-fluorophenyl)sulfonyl-2-(2,5-dimethoxyphenyl)pyrrolidine.
What is the SMILES notation for (2S)-1-(3-chloro-4-fluorophenyl)sulfonyl-2-(2,5-dimethoxyphenyl)pyrrolidine?
The canonical SMILES for (2S)-1-(3-chloro-4-fluorophenyl)sulfonyl-2-(2,5-dimethoxyphenyl)pyrrolidine is COc1ccc(OC)c([C@@H]2CCCN2S(=O)(=O)c2ccc(F)c(Cl)c2)c1.
What is the InChIKey of (2S)-1-(3-chloro-4-fluorophenyl)sulfonyl-2-(2,5-dimethoxyphenyl)pyrrolidine?
The InChIKey is RWWNPYQZNQWRKI-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H19ClFNO4S/c1-24-12-5-8-18(25-2)14(10-12)17-4-3-9-21(17)26(22,23)13-6-7-16(20)15(19)11-13/h5-8,10-11,17H,3-4,9H2,1-2H3/t17-/m0/s1.
What are the key properties of (2S)-1-(3-chloro-4-fluorophenyl)sulfonyl-2-(2,5-dimethoxyphenyl)pyrrolidine?
(2S)-1-(3-chloro-4-fluorophenyl)sulfonyl-2-(2,5-dimethoxyphenyl)pyrrolidine has a molecular weight of 399.87 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3-chloro-4-fluorophenyl)sulfonyl-2-(2,5-dimethoxyphenyl)pyrrolidine is sourced from PubChem (CID 9190208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).