(NE)-4-methyl-N-[1-(4-methylphenyl)-6-oxo-4,5-diphenyl-5H-pyrimidin-2-ylidene]benzenesulfonamide

C30H25N3O3S — CID 10505796

IUPAC(NE)-4-methyl-N-[1-(4-methylphenyl)-6-oxo-4,5-diphenyl-5H-pyrimidin-2-ylidene]benzenesulfonamide
SMILESCc1ccc(N2C(=O)C(c3ccccc3)C(c3ccccc3)=N/C2=N\S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C30H25N3O3S/c1-21-13-17-25(18-14-21)33-29(34)27(23-9-5-3-6-10-23)28(24-11-7-4-8-12-24)31-30(33)32-37(35,36)26-19-15-22(2)16-20-26/h3-20,27H,1-2H3/b32-30+
InChIKeyWXVIVRZXBXLHKZ-NHQGMKOOSA-N
MW507.62 g/mol
LogP5.67
Rot. Bonds5

About (NE)-4-methyl-N-[1-(4-methylphenyl)-6-oxo-4,5-diphenyl-5H-pyrimidin-2-ylidene]benzenesulfonamide

(NE)-4-methyl-N-[1-(4-methylphenyl)-6-oxo-4,5-diphenyl-5H-pyrimidin-2-ylidene]benzenesulfonamide (PubChem CID 10505796) has the molecular formula C30H25N3O3S and a molecular weight of 507.62 g/mol. Its IUPAC name is (NE)-4-methyl-N-[1-(4-methylphenyl)-6-oxo-4,5-diphenyl-5H-pyrimidin-2-ylidene]benzenesulfonamide.

Molecular Properties

Compound Name(NE)-4-methyl-N-[1-(4-methylphenyl)-6-oxo-4,5-diphenyl-5H-pyrimidin-2-ylidene]benzenesulfonamide
PubChem CID10505796
Molecular FormulaC30H25N3O3S
Molecular Weight507.62 g/mol
Exact Mass507.16
IUPAC Name(NE)-4-methyl-N-[1-(4-methylphenyl)-6-oxo-4,5-diphenyl-5H-pyrimidin-2-ylidene]benzenesulfonamide
SMILESCc1ccc(N2C(=O)C(c3ccccc3)C(c3ccccc3)=N/C2=N\S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C30H25N3O3S/c1-21-13-17-25(18-14-21)33-29(34)27(23-9-5-3-6-10-23)28(24-11-7-4-8-12-24)31-30(33)32-37(35,36)26-19-15-22(2)16-20-26/h3-20,27H,1-2H3/b32-30+
InChIKeyWXVIVRZXBXLHKZ-NHQGMKOOSA-N
XLogP5.67
TPSA79.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.62
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-methyl-N-(4-oxo-3-phenyl-1,3-thiazetidin-2-ylidene)benzenesulfonamide
CID 5257741
4-methyl-N-[(3E)-3-(4-methylphenyl)sulfonylimino-2,4-diphenylcyclobuten-1-yl]benzenesulfonimidic acid
CID 57338971
(NZ)-N-(2,3-diphenyl-1,2,4-thiadiazol-5-ylidene)-4-methylbenzenesulfonamide
CID 12686867
(NZ)-4-methyl-N-(3-phenyl-1-propan-2-yl-4-propan-2-yliminoazetidin-2-ylidene)benzenesulfonamide
CID 177384999
4-methyl-N-[3-(4-methylphenyl)-1,4,8-triphenyl-7-oxa-1,2-diazaspiro[4.4]nona-2,8-dien-6-ylidene]benzenesulfonamide
CID 175911792
4-methyl-N-(5-methyl-4-oxo-2-phenylpyrazol-3-ylidene)benzenesulfonamide
CID 70423870
5-(4-chlorophenyl)-N'-(4-methylphenyl)sulfonyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide
CID 23231127
5-(hydroxymethyl)-3-(4-phenylphenyl)-1,3-oxazolidin-2-one;4-methylbenzenesulfonic acid
CID 19788088
(NE)-N-[3-(4-methoxyphenyl)-4,6-diphenyl-4H-1,3-oxazin-2-ylidene]-4-methylbenzenesulfonamide
CID 135068633
(NZ)-4-methyl-N-[(4S)-4-(4-methylphenyl)-3,6-diphenyl-4H-1,3-oxazin-2-ylidene]benzenesulfonamide
CID 135008594
5-(4-chlorophenyl)-N-(4-methylphenyl)sulfonyl-4-phenyl-3,4-dihydropyrazole-2-carboximidoyl chloride
CID 165011025
2-methyl-4-[(1-methyl-5-oxo-3-phenyl-4H-pyrazol-4-yl)-(4-methylphenyl)methyl]-5-phenyl-4H-pyrazol-3-one
CID 3443975

Frequently Asked Questions

What is the IUPAC name of (NE)-4-methyl-N-[1-(4-methylphenyl)-6-oxo-4,5-diphenyl-5H-pyrimidin-2-ylidene]benzenesulfonamide?
The IUPAC name of (NE)-4-methyl-N-[1-(4-methylphenyl)-6-oxo-4,5-diphenyl-5H-pyrimidin-2-ylidene]benzenesulfonamide (CID 10505796) is (NE)-4-methyl-N-[1-(4-methylphenyl)-6-oxo-4,5-diphenyl-5H-pyrimidin-2-ylidene]benzenesulfonamide.
What is the SMILES notation for (NE)-4-methyl-N-[1-(4-methylphenyl)-6-oxo-4,5-diphenyl-5H-pyrimidin-2-ylidene]benzenesulfonamide?
The canonical SMILES for (NE)-4-methyl-N-[1-(4-methylphenyl)-6-oxo-4,5-diphenyl-5H-pyrimidin-2-ylidene]benzenesulfonamide is Cc1ccc(N2C(=O)C(c3ccccc3)C(c3ccccc3)=N/C2=N\S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of (NE)-4-methyl-N-[1-(4-methylphenyl)-6-oxo-4,5-diphenyl-5H-pyrimidin-2-ylidene]benzenesulfonamide?
The InChIKey is WXVIVRZXBXLHKZ-NHQGMKOOSA-N. The full InChI is InChI=1S/C30H25N3O3S/c1-21-13-17-25(18-14-21)33-29(34)27(23-9-5-3-6-10-23)28(24-11-7-4-8-12-24)31-30(33)32-37(35,36)26-19-15-22(2)16-20-26/h3-20,27H,1-2H3/b32-30+.
What are the key properties of (NE)-4-methyl-N-[1-(4-methylphenyl)-6-oxo-4,5-diphenyl-5H-pyrimidin-2-ylidene]benzenesulfonamide?
(NE)-4-methyl-N-[1-(4-methylphenyl)-6-oxo-4,5-diphenyl-5H-pyrimidin-2-ylidene]benzenesulfonamide has a molecular weight of 507.62 g/mol, XLogP of 5.67, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-4-methyl-N-[1-(4-methylphenyl)-6-oxo-4,5-diphenyl-5H-pyrimidin-2-ylidene]benzenesulfonamide is sourced from PubChem (CID 10505796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).