(NE)-N-[2-(4-methoxyphenyl)-2-phenylsulfanylpent-4-enylidene]-4-methylbenzenesulfonamide

C25H25NO3S2 — CID 177410817

IUPAC(NE)-N-[2-(4-methoxyphenyl)-2-phenylsulfanylpent-4-enylidene]-4-methylbenzenesulfonamide
SMILESC=CCC(/C=N/S(=O)(=O)c1ccc(C)cc1)(Sc1ccccc1)c1ccc(OC)cc1
InChIInChI=1S/C25H25NO3S2/c1-4-18-25(30-23-8-6-5-7-9-23,21-12-14-22(29-3)15-13-21)19-26-31(27,28)24-16-10-20(2)11-17-24/h4-17,19H,1,18H2,2-3H3/b26-19+
InChIKeyLLGUFKZRNLRUPY-LGUFXXKBSA-N
MW451.61 g/mol
LogP6.03
Rot. Bonds9

About (NE)-N-[2-(4-methoxyphenyl)-2-phenylsulfanylpent-4-enylidene]-4-methylbenzenesulfonamide

(NE)-N-[2-(4-methoxyphenyl)-2-phenylsulfanylpent-4-enylidene]-4-methylbenzenesulfonamide (PubChem CID 177410817) has the molecular formula C25H25NO3S2 and a molecular weight of 451.61 g/mol. Its IUPAC name is (NE)-N-[2-(4-methoxyphenyl)-2-phenylsulfanylpent-4-enylidene]-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name(NE)-N-[2-(4-methoxyphenyl)-2-phenylsulfanylpent-4-enylidene]-4-methylbenzenesulfonamide
PubChem CID177410817
Molecular FormulaC25H25NO3S2
Molecular Weight451.61 g/mol
Exact Mass451.13
IUPAC Name(NE)-N-[2-(4-methoxyphenyl)-2-phenylsulfanylpent-4-enylidene]-4-methylbenzenesulfonamide
SMILESC=CCC(/C=N/S(=O)(=O)c1ccc(C)cc1)(Sc1ccccc1)c1ccc(OC)cc1
InChIInChI=1S/C25H25NO3S2/c1-4-18-25(30-23-8-6-5-7-9-23,21-12-14-22(29-3)15-13-21)19-26-31(27,28)24-16-10-20(2)11-17-24/h4-17,19H,1,18H2,2-3H3/b26-19+
InChIKeyLLGUFKZRNLRUPY-LGUFXXKBSA-N
XLogP6.03
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.61
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(NE)-N-[2-(4-chlorophenyl)-4-methyl-2-phenylsulfanylpent-4-enylidene]-4-methylbenzenesulfonamide
CID 134841225
N-[(1R)-1-(4-methoxyphenyl)-1-phenylethyl]-4-methylbenzenesulfonamide
CID 102049077
[(2R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropyl] 4-methylbenzenesulfonate
CID 137498681
1-[1,1-bis(phenylsulfanyl)ethyl]-4-methoxybenzene
CID 102387106
1-(1-isocyano-1-phenylbut-3-enyl)sulfonyl-4-methylbenzene
CID 22216449
(NE)-N-[(3-methoxyphenyl)methylidene]-4-methylbenzenesulfonamide
CID 11558334
4-methyl-N-[2-(4-nitrophenyl)sulfanyl-2-phenylpent-4-enyl]benzenesulfonamide
CID 102497482
(1-ethyl-1-phenylprop-2-enyl)sulfanylbenzene
CID 163524886
N'-(4-methoxyphenyl)sulfonyl-N,N-dipropylmethanimidamide
CID 42637466
[(E)-3-phenylprop-2-enyl] 3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonylpent-4-enoate
CID 101435769
N-[2-(4-methoxyphenyl)-2-phenylsulfanylethyl]-4-methylbenzenesulfonamide
CID 101386257
2-(4-methoxyphenyl)-2-(4-methylphenyl)-2-phenylacetamide
CID 121405860

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[2-(4-methoxyphenyl)-2-phenylsulfanylpent-4-enylidene]-4-methylbenzenesulfonamide?
The IUPAC name of (NE)-N-[2-(4-methoxyphenyl)-2-phenylsulfanylpent-4-enylidene]-4-methylbenzenesulfonamide (CID 177410817) is (NE)-N-[2-(4-methoxyphenyl)-2-phenylsulfanylpent-4-enylidene]-4-methylbenzenesulfonamide.
What is the SMILES notation for (NE)-N-[2-(4-methoxyphenyl)-2-phenylsulfanylpent-4-enylidene]-4-methylbenzenesulfonamide?
The canonical SMILES for (NE)-N-[2-(4-methoxyphenyl)-2-phenylsulfanylpent-4-enylidene]-4-methylbenzenesulfonamide is C=CCC(/C=N/S(=O)(=O)c1ccc(C)cc1)(Sc1ccccc1)c1ccc(OC)cc1.
What is the InChIKey of (NE)-N-[2-(4-methoxyphenyl)-2-phenylsulfanylpent-4-enylidene]-4-methylbenzenesulfonamide?
The InChIKey is LLGUFKZRNLRUPY-LGUFXXKBSA-N. The full InChI is InChI=1S/C25H25NO3S2/c1-4-18-25(30-23-8-6-5-7-9-23,21-12-14-22(29-3)15-13-21)19-26-31(27,28)24-16-10-20(2)11-17-24/h4-17,19H,1,18H2,2-3H3/b26-19+.
What are the key properties of (NE)-N-[2-(4-methoxyphenyl)-2-phenylsulfanylpent-4-enylidene]-4-methylbenzenesulfonamide?
(NE)-N-[2-(4-methoxyphenyl)-2-phenylsulfanylpent-4-enylidene]-4-methylbenzenesulfonamide has a molecular weight of 451.61 g/mol, XLogP of 6.03, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[2-(4-methoxyphenyl)-2-phenylsulfanylpent-4-enylidene]-4-methylbenzenesulfonamide is sourced from PubChem (CID 177410817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).