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

C25H24ClNO2S2 — CID 134841225

IUPAC(NE)-N-[2-(4-chlorophenyl)-4-methyl-2-phenylsulfanylpent-4-enylidene]-4-methylbenzenesulfonamide
SMILESC=C(C)CC(/C=N/S(=O)(=O)c1ccc(C)cc1)(Sc1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C25H24ClNO2S2/c1-19(2)17-25(21-11-13-22(26)14-12-21,30-23-7-5-4-6-8-23)18-27-31(28,29)24-15-9-20(3)10-16-24/h4-16,18H,1,17H2,2-3H3/b27-18+
InChIKeyKFRKRCJVVFHUIV-OVVQPSECSA-N
MW470.06 g/mol
LogP7.06
Rot. Bonds8

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

(NE)-N-[2-(4-chlorophenyl)-4-methyl-2-phenylsulfanylpent-4-enylidene]-4-methylbenzenesulfonamide (PubChem CID 134841225) has the molecular formula C25H24ClNO2S2 and a molecular weight of 470.06 g/mol. Its IUPAC name is (NE)-N-[2-(4-chlorophenyl)-4-methyl-2-phenylsulfanylpent-4-enylidene]-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name(NE)-N-[2-(4-chlorophenyl)-4-methyl-2-phenylsulfanylpent-4-enylidene]-4-methylbenzenesulfonamide
PubChem CID134841225
Molecular FormulaC25H24ClNO2S2
Molecular Weight470.06 g/mol
Exact Mass469.09
IUPAC Name(NE)-N-[2-(4-chlorophenyl)-4-methyl-2-phenylsulfanylpent-4-enylidene]-4-methylbenzenesulfonamide
SMILESC=C(C)CC(/C=N/S(=O)(=O)c1ccc(C)cc1)(Sc1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C25H24ClNO2S2/c1-19(2)17-25(21-11-13-22(26)14-12-21,30-23-7-5-4-6-8-23)18-27-31(28,29)24-15-9-20(3)10-16-24/h4-16,18H,1,17H2,2-3H3/b27-18+
InChIKeyKFRKRCJVVFHUIV-OVVQPSECSA-N
XLogP7.06
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.06
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-methoxyphenyl)-2-phenylsulfanylpent-4-enylidene]-4-methylbenzenesulfonamide
CID 177410817
(4-methylphenyl) N-(4-chlorophenyl)sulfonylbenzenecarboximidothioate
CID 2305333
N-[1-(4-chlorophenyl)ethylidene]-4-methylbenzenesulfonamide
CID 74345526
[1,3-diamino-2-(4-chlorophenyl)propan-2-yl] 4-methylbenzenesulfonate
CID 57152218
ethyl (2R)-2-(4-chlorophenyl)-3-methylidene-2-[(4-methylphenyl)sulfonylamino]-4-oxopentanoate
CID 134949149
2-(4-chlorophenyl)-2-ethoxycarbonyl-4-methylpent-4-enoic acid
CID 103974766
N-[3-(4-chlorophenyl)prop-2-ynyl]-4-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide
CID 162406563
N-(2,3-dimethyl-2-phenylbut-3-enyl)-4-methylbenzenesulfonamide
CID 10065175
phenyl N-(4-chlorophenyl)sulfonylbenzenecarboximidothioate
CID 2305334
(2S,3S)-N-(4-methylphenyl)sulfonyl-N,2,3-triphenyl-2-phenylsulfanylpent-4-enamide
CID 139184854
ethyl (2S,3E)-2-methyl-3-[(4-methylphenyl)sulfonylhydrazinylidene]-2-phenylpropanoate
CID 92527840
1-[1-(4-chlorophenyl)ethenylsulfonyl]-4-methylbenzene
CID 138974047

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[2-(4-chlorophenyl)-4-methyl-2-phenylsulfanylpent-4-enylidene]-4-methylbenzenesulfonamide?
The IUPAC name of (NE)-N-[2-(4-chlorophenyl)-4-methyl-2-phenylsulfanylpent-4-enylidene]-4-methylbenzenesulfonamide (CID 134841225) is (NE)-N-[2-(4-chlorophenyl)-4-methyl-2-phenylsulfanylpent-4-enylidene]-4-methylbenzenesulfonamide.
What is the SMILES notation for (NE)-N-[2-(4-chlorophenyl)-4-methyl-2-phenylsulfanylpent-4-enylidene]-4-methylbenzenesulfonamide?
The canonical SMILES for (NE)-N-[2-(4-chlorophenyl)-4-methyl-2-phenylsulfanylpent-4-enylidene]-4-methylbenzenesulfonamide is C=C(C)CC(/C=N/S(=O)(=O)c1ccc(C)cc1)(Sc1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of (NE)-N-[2-(4-chlorophenyl)-4-methyl-2-phenylsulfanylpent-4-enylidene]-4-methylbenzenesulfonamide?
The InChIKey is KFRKRCJVVFHUIV-OVVQPSECSA-N. The full InChI is InChI=1S/C25H24ClNO2S2/c1-19(2)17-25(21-11-13-22(26)14-12-21,30-23-7-5-4-6-8-23)18-27-31(28,29)24-15-9-20(3)10-16-24/h4-16,18H,1,17H2,2-3H3/b27-18+.
What are the key properties of (NE)-N-[2-(4-chlorophenyl)-4-methyl-2-phenylsulfanylpent-4-enylidene]-4-methylbenzenesulfonamide?
(NE)-N-[2-(4-chlorophenyl)-4-methyl-2-phenylsulfanylpent-4-enylidene]-4-methylbenzenesulfonamide has a molecular weight of 470.06 g/mol, XLogP of 7.06, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[2-(4-chlorophenyl)-4-methyl-2-phenylsulfanylpent-4-enylidene]-4-methylbenzenesulfonamide is sourced from PubChem (CID 134841225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).