(4Z)-4-[chloro-(4-methoxyphenyl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(2,2,2-trifluoroethyl)pyrrolidine

C22H23ClF3NO3S — CID 164676701

IUPAC(4Z)-4-[chloro-(4-methoxyphenyl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(2,2,2-trifluoroethyl)pyrrolidine
SMILESCOc1ccc(/C(Cl)=C2/CN(S(=O)(=O)c3ccc(C)cc3)CC2(C)CC(F)(F)F)cc1
InChIInChI=1S/C22H23ClF3NO3S/c1-15-4-10-18(11-5-15)31(28,29)27-12-19(21(2,14-27)13-22(24,25)26)20(23)16-6-8-17(30-3)9-7-16/h4-11H,12-14H2,1-3H3/b20-19+
InChIKeyFMMRRSFJFOIVBQ-FMQUCBEESA-N
MW473.94 g/mol
LogP5.62
Rot. Bonds5

About (4Z)-4-[chloro-(4-methoxyphenyl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(2,2,2-trifluoroethyl)pyrrolidine

(4Z)-4-[chloro-(4-methoxyphenyl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(2,2,2-trifluoroethyl)pyrrolidine (PubChem CID 164676701) has the molecular formula C22H23ClF3NO3S and a molecular weight of 473.94 g/mol. Its IUPAC name is (4Z)-4-[chloro-(4-methoxyphenyl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(2,2,2-trifluoroethyl)pyrrolidine.

Molecular Properties

Compound Name(4Z)-4-[chloro-(4-methoxyphenyl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(2,2,2-trifluoroethyl)pyrrolidine
PubChem CID164676701
Molecular FormulaC22H23ClF3NO3S
Molecular Weight473.94 g/mol
Exact Mass473.10
IUPAC Name(4Z)-4-[chloro-(4-methoxyphenyl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(2,2,2-trifluoroethyl)pyrrolidine
SMILESCOc1ccc(/C(Cl)=C2/CN(S(=O)(=O)c3ccc(C)cc3)CC2(C)CC(F)(F)F)cc1
InChIInChI=1S/C22H23ClF3NO3S/c1-15-4-10-18(11-5-15)31(28,29)27-12-19(21(2,14-27)13-22(24,25)26)20(23)16-6-8-17(30-3)9-7-16/h4-11H,12-14H2,1-3H3/b20-19+
InChIKeyFMMRRSFJFOIVBQ-FMQUCBEESA-N
XLogP5.62
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.94
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2E)-2-[4-methyl-1-(4-methylphenyl)sulfonyl-4-(2,2,2-trifluoroethyl)pyrrolidin-3-ylidene]-2-(2-methylphenyl)acetonitrile
CID 102359470
ethyl 3-[(3S)-4-benzhydrylidene-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-2,2-difluoropropanoate
CID 139188616
1-(4-methoxyphenyl)-4-(4-methylphenyl)sulfonylpiperazine
CID 798545
(4Z)-4-[(4-bromophenyl)-chloromethylidene]-7,7-dimethyl-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.6]undec-9-ene
CID 71512610
1-[4-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]sulfonylphenyl]ethanone
CID 4844704
N-(4-methoxyphenyl)-4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide
CID 34684171
[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 26203941
[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 27508693
2,6-bis-(4-methylphenyl)sulfonyl-2,6-diazaspiro[3.3]heptane
CID 44829122
1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-3-(4-methylphenoxy)propan-1-one
CID 8924595
1-(4-methoxyphenyl)-2-methyl-N-(3-methylbutyl)-4-(4-methylphenyl)sulfonyl-6-oxopiperazine-2-carboxamide
CID 46275734
(3R,4S)-3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidine
CID 102182418

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[chloro-(4-methoxyphenyl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(2,2,2-trifluoroethyl)pyrrolidine?
The IUPAC name of (4Z)-4-[chloro-(4-methoxyphenyl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(2,2,2-trifluoroethyl)pyrrolidine (CID 164676701) is (4Z)-4-[chloro-(4-methoxyphenyl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(2,2,2-trifluoroethyl)pyrrolidine.
What is the SMILES notation for (4Z)-4-[chloro-(4-methoxyphenyl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(2,2,2-trifluoroethyl)pyrrolidine?
The canonical SMILES for (4Z)-4-[chloro-(4-methoxyphenyl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(2,2,2-trifluoroethyl)pyrrolidine is COc1ccc(/C(Cl)=C2/CN(S(=O)(=O)c3ccc(C)cc3)CC2(C)CC(F)(F)F)cc1.
What is the InChIKey of (4Z)-4-[chloro-(4-methoxyphenyl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(2,2,2-trifluoroethyl)pyrrolidine?
The InChIKey is FMMRRSFJFOIVBQ-FMQUCBEESA-N. The full InChI is InChI=1S/C22H23ClF3NO3S/c1-15-4-10-18(11-5-15)31(28,29)27-12-19(21(2,14-27)13-22(24,25)26)20(23)16-6-8-17(30-3)9-7-16/h4-11H,12-14H2,1-3H3/b20-19+.
What are the key properties of (4Z)-4-[chloro-(4-methoxyphenyl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(2,2,2-trifluoroethyl)pyrrolidine?
(4Z)-4-[chloro-(4-methoxyphenyl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(2,2,2-trifluoroethyl)pyrrolidine has a molecular weight of 473.94 g/mol, XLogP of 5.62, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[chloro-(4-methoxyphenyl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(2,2,2-trifluoroethyl)pyrrolidine is sourced from PubChem (CID 164676701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).