(2E)-2-[(4-ethylphenyl)methylidene]-3-(4-methylphenyl)sulfonyl-1,4-diphenyl-4H-pyrimidine

C32H30N2O2S — CID 177383866

IUPAC(2E)-2-[(4-ethylphenyl)methylidene]-3-(4-methylphenyl)sulfonyl-1,4-diphenyl-4H-pyrimidine
SMILESCCc1ccc(/C=C2\N(c3ccccc3)C=CC(c3ccccc3)N2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C32H30N2O2S/c1-3-26-16-18-27(19-17-26)24-32-33(29-12-8-5-9-13-29)23-22-31(28-10-6-4-7-11-28)34(32)37(35,36)30-20-14-25(2)15-21-30/h4-24,31H,3H2,1-2H3/b32-24+
InChIKeyPPTQJGBFIXODFS-FEZSWGLMSA-N
MW506.67 g/mol
LogP7.32
Rot. Bonds6

About (2E)-2-[(4-ethylphenyl)methylidene]-3-(4-methylphenyl)sulfonyl-1,4-diphenyl-4H-pyrimidine

(2E)-2-[(4-ethylphenyl)methylidene]-3-(4-methylphenyl)sulfonyl-1,4-diphenyl-4H-pyrimidine (PubChem CID 177383866) has the molecular formula C32H30N2O2S and a molecular weight of 506.67 g/mol. Its IUPAC name is (2E)-2-[(4-ethylphenyl)methylidene]-3-(4-methylphenyl)sulfonyl-1,4-diphenyl-4H-pyrimidine.

Molecular Properties

Compound Name(2E)-2-[(4-ethylphenyl)methylidene]-3-(4-methylphenyl)sulfonyl-1,4-diphenyl-4H-pyrimidine
PubChem CID177383866
Molecular FormulaC32H30N2O2S
Molecular Weight506.67 g/mol
Exact Mass506.20
IUPAC Name(2E)-2-[(4-ethylphenyl)methylidene]-3-(4-methylphenyl)sulfonyl-1,4-diphenyl-4H-pyrimidine
SMILESCCc1ccc(/C=C2\N(c3ccccc3)C=CC(c3ccccc3)N2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C32H30N2O2S/c1-3-26-16-18-27(19-17-26)24-32-33(29-12-8-5-9-13-29)23-22-31(28-10-6-4-7-11-28)34(32)37(35,36)30-20-14-25(2)15-21-30/h4-24,31H,3H2,1-2H3/b32-24+
InChIKeyPPTQJGBFIXODFS-FEZSWGLMSA-N
XLogP7.32
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.67
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-methylphenyl)sulfonyl-2-phenyl-2H-quinoline
CID 10618601
2-benzylidene-4-methyl-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-thiazolidine
CID 137346304
(2Z)-2-benzylidene-1-(4-methylphenyl)sulfonyl-4,5-diphenylpiperazine
CID 162406799
1-(4-methylphenyl)sulfonyl-6-phenyl-2,6-dihydropyridin-3-one
CID 102530463
3-(4-ethylphenyl)sulfonyl-2-phenyl-1,3-thiazolidine
CID 3335512
1-(4-methylphenyl)sulfonyl-7-phenyl-2,3,4,7-tetrahydroazepine
CID 101056783
(2R)-3-(4-ethylphenyl)sulfonyl-2-phenyl-1,3-thiazolidine
CID 716649
1-(4-methylphenyl)sulfonyl-2-phenylaziridine
CID 576319
2-(4-methylphenyl)sulfonyl-3-phenyloxaziridine
CID 10967742
(1E)-1-[(3R,4S)-3-ethyl-1-(4-methylphenyl)sulfonyl-4-phenylazetidin-2-ylidene]pentan-2-one
CID 25135336
(3Z)-3-benzylidene-4-ethyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 135001201
(3R,4S)-1-(4-methylphenyl)sulfonyl-4-phenyl-3-[(Z)-2-phenylethenyl]azetidin-2-one
CID 102167394

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(4-ethylphenyl)methylidene]-3-(4-methylphenyl)sulfonyl-1,4-diphenyl-4H-pyrimidine?
The IUPAC name of (2E)-2-[(4-ethylphenyl)methylidene]-3-(4-methylphenyl)sulfonyl-1,4-diphenyl-4H-pyrimidine (CID 177383866) is (2E)-2-[(4-ethylphenyl)methylidene]-3-(4-methylphenyl)sulfonyl-1,4-diphenyl-4H-pyrimidine.
What is the SMILES notation for (2E)-2-[(4-ethylphenyl)methylidene]-3-(4-methylphenyl)sulfonyl-1,4-diphenyl-4H-pyrimidine?
The canonical SMILES for (2E)-2-[(4-ethylphenyl)methylidene]-3-(4-methylphenyl)sulfonyl-1,4-diphenyl-4H-pyrimidine is CCc1ccc(/C=C2\N(c3ccccc3)C=CC(c3ccccc3)N2S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of (2E)-2-[(4-ethylphenyl)methylidene]-3-(4-methylphenyl)sulfonyl-1,4-diphenyl-4H-pyrimidine?
The InChIKey is PPTQJGBFIXODFS-FEZSWGLMSA-N. The full InChI is InChI=1S/C32H30N2O2S/c1-3-26-16-18-27(19-17-26)24-32-33(29-12-8-5-9-13-29)23-22-31(28-10-6-4-7-11-28)34(32)37(35,36)30-20-14-25(2)15-21-30/h4-24,31H,3H2,1-2H3/b32-24+.
What are the key properties of (2E)-2-[(4-ethylphenyl)methylidene]-3-(4-methylphenyl)sulfonyl-1,4-diphenyl-4H-pyrimidine?
(2E)-2-[(4-ethylphenyl)methylidene]-3-(4-methylphenyl)sulfonyl-1,4-diphenyl-4H-pyrimidine has a molecular weight of 506.67 g/mol, XLogP of 7.32, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(4-ethylphenyl)methylidene]-3-(4-methylphenyl)sulfonyl-1,4-diphenyl-4H-pyrimidine is sourced from PubChem (CID 177383866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).