(NE)-4-methyl-N-[(4-methylphenyl)-[(Z)-2-phenylethenyl]-λ4-sulfanylidene]benzenesulfonamide

C22H21NO2S2 — CID 15968302

IUPAC(NE)-4-methyl-N-[(4-methylphenyl)-[(Z)-2-phenylethenyl]-λ4-sulfanylidene]benzenesulfonamide
SMILESCc1ccc([S@](/C=C\c2ccccc2)=N/S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C22H21NO2S2/c1-18-8-12-21(13-9-18)26(17-16-20-6-4-3-5-7-20)23-27(24,25)22-14-10-19(2)11-15-22/h3-17H,1-2H3/b17-16-/t26-/m0/s1
InChIKeyOQJSKQYEPFLXEK-JHYYFUGWSA-N
MW395.55 g/mol
LogP5.52
Rot. Bonds5

About (NE)-4-methyl-N-[(4-methylphenyl)-[(Z)-2-phenylethenyl]-λ4-sulfanylidene]benzenesulfonamide

(NE)-4-methyl-N-[(4-methylphenyl)-[(Z)-2-phenylethenyl]-λ4-sulfanylidene]benzenesulfonamide (PubChem CID 15968302) has the molecular formula C22H21NO2S2 and a molecular weight of 395.55 g/mol. Its IUPAC name is (NE)-4-methyl-N-[(4-methylphenyl)-[(Z)-2-phenylethenyl]-λ4-sulfanylidene]benzenesulfonamide.

Molecular Properties

Compound Name(NE)-4-methyl-N-[(4-methylphenyl)-[(Z)-2-phenylethenyl]-λ4-sulfanylidene]benzenesulfonamide
PubChem CID15968302
Molecular FormulaC22H21NO2S2
Molecular Weight395.55 g/mol
Exact Mass395.10
IUPAC Name(NE)-4-methyl-N-[(4-methylphenyl)-[(Z)-2-phenylethenyl]-λ4-sulfanylidene]benzenesulfonamide
SMILESCc1ccc([S@](/C=C\c2ccccc2)=N/S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C22H21NO2S2/c1-18-8-12-21(13-9-18)26(17-16-20-6-4-3-5-7-20)23-27(24,25)22-14-10-19(2)11-15-22/h3-17H,1-2H3/b17-16-/t26-/m0/s1
InChIKeyOQJSKQYEPFLXEK-JHYYFUGWSA-N
XLogP5.52
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.55
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-methyl-N-[phenyl-[(E)-prop-1-enyl]-λ4-sulfanylidene]benzenesulfonamide
CID 92533909
(NE)-N-[benzyl(phenyl)-λ4-sulfanylidene]-4-methylbenzenesulfonamide
CID 6436773
N-[(tert-butylamino)-(4-methylphenyl)-lambda4-sulfanylidene]benzenesulfonamide
CID 3271559
[(E)-2-phenylethenyl] 4-methylbenzenesulfonate
CID 42643365
4-methylbenzenesulfonate;[(E)-3-phenylprop-2-enyl]azanium
CID 10542631
(1Z,3E)-1-(4-methylphenyl)sulfonyl-4-phenylbuta-1,3-dien-2-olate
CID 134098337
CID 139266441
CID 139266441
4-methyl-N-[oxo(diphenyl)-λ6-sulfanylidene]benzenesulfonamide
CID 12506494
(4-methylphenyl)-oxo-(3-phenylprop-2-enoxy)-sulfanylidene-λ6-sulfane
CID 54209699
4-methyl-N-[(E)-[4-[(E)-2-phenylethenyl]phenyl]methylideneamino]benzenesulfonamide
CID 162516902
N-[(Z,1R)-1,4-diphenylbut-3-enyl]-4-methylbenzenesulfonamide
CID 11696524
N-[fluoro-(4-methylphenyl)-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide
CID 163201515

Frequently Asked Questions

What is the IUPAC name of (NE)-4-methyl-N-[(4-methylphenyl)-[(Z)-2-phenylethenyl]-λ4-sulfanylidene]benzenesulfonamide?
The IUPAC name of (NE)-4-methyl-N-[(4-methylphenyl)-[(Z)-2-phenylethenyl]-λ4-sulfanylidene]benzenesulfonamide (CID 15968302) is (NE)-4-methyl-N-[(4-methylphenyl)-[(Z)-2-phenylethenyl]-λ4-sulfanylidene]benzenesulfonamide.
What is the SMILES notation for (NE)-4-methyl-N-[(4-methylphenyl)-[(Z)-2-phenylethenyl]-λ4-sulfanylidene]benzenesulfonamide?
The canonical SMILES for (NE)-4-methyl-N-[(4-methylphenyl)-[(Z)-2-phenylethenyl]-λ4-sulfanylidene]benzenesulfonamide is Cc1ccc([S@](/C=C\c2ccccc2)=N/S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of (NE)-4-methyl-N-[(4-methylphenyl)-[(Z)-2-phenylethenyl]-λ4-sulfanylidene]benzenesulfonamide?
The InChIKey is OQJSKQYEPFLXEK-JHYYFUGWSA-N. The full InChI is InChI=1S/C22H21NO2S2/c1-18-8-12-21(13-9-18)26(17-16-20-6-4-3-5-7-20)23-27(24,25)22-14-10-19(2)11-15-22/h3-17H,1-2H3/b17-16-/t26-/m0/s1.
What are the key properties of (NE)-4-methyl-N-[(4-methylphenyl)-[(Z)-2-phenylethenyl]-λ4-sulfanylidene]benzenesulfonamide?
(NE)-4-methyl-N-[(4-methylphenyl)-[(Z)-2-phenylethenyl]-λ4-sulfanylidene]benzenesulfonamide has a molecular weight of 395.55 g/mol, XLogP of 5.52, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-4-methyl-N-[(4-methylphenyl)-[(Z)-2-phenylethenyl]-λ4-sulfanylidene]benzenesulfonamide is sourced from PubChem (CID 15968302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).