(3Z)-3-[4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]-4-methylidene-1-(4-methylphenyl)sulfonylpiperidine

C26H32N2O4S2 — CID 154722820

IUPAC(3Z)-3-[4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]-4-methylidene-1-(4-methylphenyl)sulfonylpiperidine
SMILESC=C1CCN(S(=O)(=O)c2ccc(C)cc2)C/C1=C1\CN(S(=O)(=O)c2ccc(C)cc2)CC1(C)C
InChIInChI=1S/C26H32N2O4S2/c1-19-6-10-22(11-7-19)33(29,30)27-15-14-21(3)24(16-27)25-17-28(18-26(25,4)5)34(31,32)23-12-8-20(2)9-13-23/h6-13H,3,14-18H2,1-2,4-5H3/b25-24-
InChIKeyQLEWAWCBTJEITB-IZHYLOQSSA-N
MW500.69 g/mol
LogP4.28
Rot. Bonds4

About (3Z)-3-[4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]-4-methylidene-1-(4-methylphenyl)sulfonylpiperidine

(3Z)-3-[4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]-4-methylidene-1-(4-methylphenyl)sulfonylpiperidine (PubChem CID 154722820) has the molecular formula C26H32N2O4S2 and a molecular weight of 500.69 g/mol. Its IUPAC name is (3Z)-3-[4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]-4-methylidene-1-(4-methylphenyl)sulfonylpiperidine.

Molecular Properties

Compound Name(3Z)-3-[4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]-4-methylidene-1-(4-methylphenyl)sulfonylpiperidine
PubChem CID154722820
Molecular FormulaC26H32N2O4S2
Molecular Weight500.69 g/mol
Exact Mass500.18
IUPAC Name(3Z)-3-[4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]-4-methylidene-1-(4-methylphenyl)sulfonylpiperidine
SMILESC=C1CCN(S(=O)(=O)c2ccc(C)cc2)C/C1=C1\CN(S(=O)(=O)c2ccc(C)cc2)CC1(C)C
InChIInChI=1S/C26H32N2O4S2/c1-19-6-10-22(11-7-19)33(29,30)27-15-14-21(3)24(16-27)25-17-28(18-26(25,4)5)34(31,32)23-12-8-20(2)9-13-23/h6-13H,3,14-18H2,1-2,4-5H3/b25-24-
InChIKeyQLEWAWCBTJEITB-IZHYLOQSSA-N
XLogP4.28
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.69
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3,5-dimethylidene-1-(4-methylphenyl)sulfonylpiperidine
CID 14174967
4-cyclopropylidene-1-(4-methylphenyl)sulfonylpiperidine
CID 121187247
3-methyl-4-[4-methyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole
CID 102578903
2,6-bis-(4-methylphenyl)sulfonyl-2,6-diazaspiro[3.3]heptane
CID 44829122
3-methylidene-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 10956008
2-(4-methylphenyl)sulfonyl-1,3,4,7,8,9-hexahydrocyclohepta[c]pyridine
CID 11771127
(1R,6S)-1-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.1.0]heptan-5-one
CID 122233234
4-ethylidene-1-(4-methylphenyl)sulfonylpiperidine
CID 44723360
4-methyl-1-(4-methylphenyl)sulfonylpiperidin-4-ol
CID 81103611
4-methyl-1-(4-methylphenyl)sulfonyl-2,3,6,7-tetrahydroazepine
CID 67224813
1-(4-methylphenyl)sulfonyl-4-propan-2-yl-3,6-dihydro-2H-pyridine
CID 134379961
4-tert-butyl-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine
CID 153307532

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]-4-methylidene-1-(4-methylphenyl)sulfonylpiperidine?
The IUPAC name of (3Z)-3-[4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]-4-methylidene-1-(4-methylphenyl)sulfonylpiperidine (CID 154722820) is (3Z)-3-[4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]-4-methylidene-1-(4-methylphenyl)sulfonylpiperidine.
What is the SMILES notation for (3Z)-3-[4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]-4-methylidene-1-(4-methylphenyl)sulfonylpiperidine?
The canonical SMILES for (3Z)-3-[4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]-4-methylidene-1-(4-methylphenyl)sulfonylpiperidine is C=C1CCN(S(=O)(=O)c2ccc(C)cc2)C/C1=C1\CN(S(=O)(=O)c2ccc(C)cc2)CC1(C)C.
What is the InChIKey of (3Z)-3-[4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]-4-methylidene-1-(4-methylphenyl)sulfonylpiperidine?
The InChIKey is QLEWAWCBTJEITB-IZHYLOQSSA-N. The full InChI is InChI=1S/C26H32N2O4S2/c1-19-6-10-22(11-7-19)33(29,30)27-15-14-21(3)24(16-27)25-17-28(18-26(25,4)5)34(31,32)23-12-8-20(2)9-13-23/h6-13H,3,14-18H2,1-2,4-5H3/b25-24-.
What are the key properties of (3Z)-3-[4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]-4-methylidene-1-(4-methylphenyl)sulfonylpiperidine?
(3Z)-3-[4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]-4-methylidene-1-(4-methylphenyl)sulfonylpiperidine has a molecular weight of 500.69 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]-4-methylidene-1-(4-methylphenyl)sulfonylpiperidine is sourced from PubChem (CID 154722820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).