4-[[4-[2-(3-ethylidene-2-methyl-1H-isoindol-1-yl)-1-hydroxyethyl]cyclohexyl]oxymethyl]benzenesulfonamide

C26H34N2O4S — CID 123385730

IUPAC4-[[4-[2-(3-ethylidene-2-methyl-1H-isoindol-1-yl)-1-hydroxyethyl]cyclohexyl]oxymethyl]benzenesulfonamide
SMILESCC=C1c2ccccc2C(CC(O)C2CCC(OCc3ccc(S(N)(=O)=O)cc3)CC2)N1C
InChIInChI=1S/C26H34N2O4S/c1-3-24-22-6-4-5-7-23(22)25(28(24)2)16-26(29)19-10-12-20(13-11-19)32-17-18-8-14-21(15-9-18)33(27,30)31/h3-9,14-15,19-20,25-26,29H,10-13,16-17H2,1-2H3,(H2,27,30,31)
InChIKeyCCWCBQOLFKEMLN-UHFFFAOYSA-N
MW470.64 g/mol
LogP4.21
Rot. Bonds7

About 4-[[4-[2-(3-ethylidene-2-methyl-1H-isoindol-1-yl)-1-hydroxyethyl]cyclohexyl]oxymethyl]benzenesulfonamide

4-[[4-[2-(3-ethylidene-2-methyl-1H-isoindol-1-yl)-1-hydroxyethyl]cyclohexyl]oxymethyl]benzenesulfonamide (PubChem CID 123385730) has the molecular formula C26H34N2O4S and a molecular weight of 470.64 g/mol. Its IUPAC name is 4-[[4-[2-(3-ethylidene-2-methyl-1H-isoindol-1-yl)-1-hydroxyethyl]cyclohexyl]oxymethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[[4-[2-(3-ethylidene-2-methyl-1H-isoindol-1-yl)-1-hydroxyethyl]cyclohexyl]oxymethyl]benzenesulfonamide
PubChem CID123385730
Molecular FormulaC26H34N2O4S
Molecular Weight470.64 g/mol
Exact Mass470.22
IUPAC Name4-[[4-[2-(3-ethylidene-2-methyl-1H-isoindol-1-yl)-1-hydroxyethyl]cyclohexyl]oxymethyl]benzenesulfonamide
SMILESCC=C1c2ccccc2C(CC(O)C2CCC(OCc3ccc(S(N)(=O)=O)cc3)CC2)N1C
InChIInChI=1S/C26H34N2O4S/c1-3-24-22-6-4-5-7-23(22)25(28(24)2)16-26(29)19-10-12-20(13-11-19)32-17-18-8-14-21(15-9-18)33(27,30)31/h3-9,14-15,19-20,25-26,29H,10-13,16-17H2,1-2H3,(H2,27,30,31)
InChIKeyCCWCBQOLFKEMLN-UHFFFAOYSA-N
XLogP4.21
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.64
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-(3-ethylidene-2-methyl-1H-isoindol-1-yl)-1-hydroxyethyl]cyclohexyl]oxymethyl]benzenesulfonamide?
The IUPAC name of 4-[[4-[2-(3-ethylidene-2-methyl-1H-isoindol-1-yl)-1-hydroxyethyl]cyclohexyl]oxymethyl]benzenesulfonamide (CID 123385730) is 4-[[4-[2-(3-ethylidene-2-methyl-1H-isoindol-1-yl)-1-hydroxyethyl]cyclohexyl]oxymethyl]benzenesulfonamide.
What is the SMILES notation for 4-[[4-[2-(3-ethylidene-2-methyl-1H-isoindol-1-yl)-1-hydroxyethyl]cyclohexyl]oxymethyl]benzenesulfonamide?
The canonical SMILES for 4-[[4-[2-(3-ethylidene-2-methyl-1H-isoindol-1-yl)-1-hydroxyethyl]cyclohexyl]oxymethyl]benzenesulfonamide is CC=C1c2ccccc2C(CC(O)C2CCC(OCc3ccc(S(N)(=O)=O)cc3)CC2)N1C.
What is the InChIKey of 4-[[4-[2-(3-ethylidene-2-methyl-1H-isoindol-1-yl)-1-hydroxyethyl]cyclohexyl]oxymethyl]benzenesulfonamide?
The InChIKey is CCWCBQOLFKEMLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O4S/c1-3-24-22-6-4-5-7-23(22)25(28(24)2)16-26(29)19-10-12-20(13-11-19)32-17-18-8-14-21(15-9-18)33(27,30)31/h3-9,14-15,19-20,25-26,29H,10-13,16-17H2,1-2H3,(H2,27,30,31).
What are the key properties of 4-[[4-[2-(3-ethylidene-2-methyl-1H-isoindol-1-yl)-1-hydroxyethyl]cyclohexyl]oxymethyl]benzenesulfonamide?
4-[[4-[2-(3-ethylidene-2-methyl-1H-isoindol-1-yl)-1-hydroxyethyl]cyclohexyl]oxymethyl]benzenesulfonamide has a molecular weight of 470.64 g/mol, XLogP of 4.21, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-(3-ethylidene-2-methyl-1H-isoindol-1-yl)-1-hydroxyethyl]cyclohexyl]oxymethyl]benzenesulfonamide is sourced from PubChem (CID 123385730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).