(NE)-N-[1-(1,4-dioxaspiro[4.5]decan-8-ylidene)ethyl-phenyl-λ4-sulfanylidene]-4-methylbenzenesulfonamide

C23H27NO4S2 — CID 11123156

IUPAC(NE)-N-[1-(1,4-dioxaspiro[4.5]decan-8-ylidene)ethyl-phenyl-λ4-sulfanylidene]-4-methylbenzenesulfonamide
SMILESCC(=C1CCC2(CC1)OCCO2)/S(=N/S(=O)(=O)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C23H27NO4S2/c1-18-8-10-22(11-9-18)30(25,26)24-29(21-6-4-3-5-7-21)19(2)20-12-14-23(15-13-20)27-16-17-28-23/h3-11H,12-17H2,1-2H3
InChIKeyQXDZNAQHZKGTCR-UHFFFAOYSA-N
MW445.61 g/mol
LogP5.14
Rot. Bonds4

About (NE)-N-[1-(1,4-dioxaspiro[4.5]decan-8-ylidene)ethyl-phenyl-λ4-sulfanylidene]-4-methylbenzenesulfonamide

(NE)-N-[1-(1,4-dioxaspiro[4.5]decan-8-ylidene)ethyl-phenyl-λ4-sulfanylidene]-4-methylbenzenesulfonamide (PubChem CID 11123156) has the molecular formula C23H27NO4S2 and a molecular weight of 445.61 g/mol. Its IUPAC name is (NE)-N-[1-(1,4-dioxaspiro[4.5]decan-8-ylidene)ethyl-phenyl-λ4-sulfanylidene]-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name(NE)-N-[1-(1,4-dioxaspiro[4.5]decan-8-ylidene)ethyl-phenyl-λ4-sulfanylidene]-4-methylbenzenesulfonamide
PubChem CID11123156
Molecular FormulaC23H27NO4S2
Molecular Weight445.61 g/mol
Exact Mass445.14
IUPAC Name(NE)-N-[1-(1,4-dioxaspiro[4.5]decan-8-ylidene)ethyl-phenyl-λ4-sulfanylidene]-4-methylbenzenesulfonamide
SMILESCC(=C1CCC2(CC1)OCCO2)/S(=N/S(=O)(=O)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C23H27NO4S2/c1-18-8-10-22(11-9-18)30(25,26)24-29(21-6-4-3-5-7-21)19(2)20-12-14-23(15-13-20)27-16-17-28-23/h3-11H,12-17H2,1-2H3
InChIKeyQXDZNAQHZKGTCR-UHFFFAOYSA-N
XLogP5.14
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.61
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

8-[4-(Trifluoromethyl)phenyl]sulfonyl-1,4-dioxaspiro[4.5]decane
CID 69194000
8-[[4-(2,4-Difluorophenyl)phenyl]sulfonylmethyl]-1,4-dioxaspiro[4.5]decane
CID 146397633
8-[1-[4-(2,4-Difluorophenyl)phenyl]sulfonylethyl]-1,4-dioxaspiro[4.5]decane
CID 153404165
N-[[(2R,3R)-3-butyloxiran-2-yl]-oxo-phenyl-lambda6-sulfanylidene]-4-methylbenzenesulfonamide
CID 10810595
8-[Chloro-(4-methylphenyl)sulfinylmethylidene]-1,4-dioxaspiro[4.5]decane
CID 11131224
[(4R,5R)-5-[(2R,3R)-3-(benzenesulfonyl)oxiran-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 11317315
(NE)-N-[[2-bromo-1-(1,4-dioxaspiro[4.5]decan-8-ylidene)ethyl]-phenyl-lambda4-sulfanylidene]-4-methylbenzenesulfonamide
CID 12139981
1,1-Ethylenedioxy-3-propargyl-3-(p-tolylsulfonyl)cyclohexane
CID 129723192
(4s,5s)-4,5-Ditosyl-oxymethyl-2,2-dimethyl-1,3-dioxolane
CID 129871599
8-(4-Methylphenyl)sulfonyl-1,4-dioxaspiro[4.4]nonane
CID 134959673
[(4R,5R)-5-[3-(benzenesulfonyl)oxiran-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 134969909
8-[[(S)-(4-methylphenyl)sulfinyl]methyl]-1,4-dioxaspiro[4.5]dec-7-ene
CID 134971579

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[1-(1,4-dioxaspiro[4.5]decan-8-ylidene)ethyl-phenyl-λ4-sulfanylidene]-4-methylbenzenesulfonamide?
The IUPAC name of (NE)-N-[1-(1,4-dioxaspiro[4.5]decan-8-ylidene)ethyl-phenyl-λ4-sulfanylidene]-4-methylbenzenesulfonamide (CID 11123156) is (NE)-N-[1-(1,4-dioxaspiro[4.5]decan-8-ylidene)ethyl-phenyl-λ4-sulfanylidene]-4-methylbenzenesulfonamide.
What is the SMILES notation for (NE)-N-[1-(1,4-dioxaspiro[4.5]decan-8-ylidene)ethyl-phenyl-λ4-sulfanylidene]-4-methylbenzenesulfonamide?
The canonical SMILES for (NE)-N-[1-(1,4-dioxaspiro[4.5]decan-8-ylidene)ethyl-phenyl-λ4-sulfanylidene]-4-methylbenzenesulfonamide is CC(=C1CCC2(CC1)OCCO2)/S(=N/S(=O)(=O)c1ccc(C)cc1)c1ccccc1.
What is the InChIKey of (NE)-N-[1-(1,4-dioxaspiro[4.5]decan-8-ylidene)ethyl-phenyl-λ4-sulfanylidene]-4-methylbenzenesulfonamide?
The InChIKey is QXDZNAQHZKGTCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO4S2/c1-18-8-10-22(11-9-18)30(25,26)24-29(21-6-4-3-5-7-21)19(2)20-12-14-23(15-13-20)27-16-17-28-23/h3-11H,12-17H2,1-2H3.
What are the key properties of (NE)-N-[1-(1,4-dioxaspiro[4.5]decan-8-ylidene)ethyl-phenyl-λ4-sulfanylidene]-4-methylbenzenesulfonamide?
(NE)-N-[1-(1,4-dioxaspiro[4.5]decan-8-ylidene)ethyl-phenyl-λ4-sulfanylidene]-4-methylbenzenesulfonamide has a molecular weight of 445.61 g/mol, XLogP of 5.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[1-(1,4-dioxaspiro[4.5]decan-8-ylidene)ethyl-phenyl-λ4-sulfanylidene]-4-methylbenzenesulfonamide is sourced from PubChem (CID 11123156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).