4-[(E)-2-(1-ethylpiperidin-4-yl)ethenyl]sulfonyl-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N-methylbutanamide

C26H38N2O3S — CID 155007263

IUPAC4-[(E)-2-(1-ethylpiperidin-4-yl)ethenyl]sulfonyl-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N-methylbutanamide
SMILESCCN1CCC(/C=C/S(=O)(=O)CCCC(=O)N(C)c2c3c(cc4c2CCC4)CCC3)CC1
InChIInChI=1S/C26H38N2O3S/c1-3-28-15-12-20(13-16-28)14-18-32(30,31)17-6-11-25(29)27(2)26-23-9-4-7-21(23)19-22-8-5-10-24(22)26/h14,18-20H,3-13,15-17H2,1-2H3/b18-14+
InChIKeyRMYHJWUQMXPDEV-NBVRZTHBSA-N
MW458.67 g/mol
LogP4.07
Rot. Bonds8

About 4-[(E)-2-(1-ethylpiperidin-4-yl)ethenyl]sulfonyl-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N-methylbutanamide

4-[(E)-2-(1-ethylpiperidin-4-yl)ethenyl]sulfonyl-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N-methylbutanamide (PubChem CID 155007263) has the molecular formula C26H38N2O3S and a molecular weight of 458.67 g/mol. Its IUPAC name is 4-[(E)-2-(1-ethylpiperidin-4-yl)ethenyl]sulfonyl-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N-methylbutanamide.

Molecular Properties

Compound Name4-[(E)-2-(1-ethylpiperidin-4-yl)ethenyl]sulfonyl-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N-methylbutanamide
PubChem CID155007263
Molecular FormulaC26H38N2O3S
Molecular Weight458.67 g/mol
Exact Mass458.26
IUPAC Name4-[(E)-2-(1-ethylpiperidin-4-yl)ethenyl]sulfonyl-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N-methylbutanamide
SMILESCCN1CCC(/C=C/S(=O)(=O)CCCC(=O)N(C)c2c3c(cc4c2CCC4)CCC3)CC1
InChIInChI=1S/C26H38N2O3S/c1-3-28-15-12-20(13-16-28)14-18-32(30,31)17-6-11-25(29)27(2)26-23-9-4-7-21(23)19-22-8-5-10-24(22)26/h14,18-20H,3-13,15-17H2,1-2H3/b18-14+
InChIKeyRMYHJWUQMXPDEV-NBVRZTHBSA-N
XLogP4.07
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.67
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(E)-2-[(2R)-1-ethylpyrrolidin-2-yl]ethenyl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)propan-2-one
CID 165083849
(Z)-2-(1-ethylpiperidin-4-yl)ethenesulfonyl chloride
CID 117265869
2-(1-ethylpyrrolidin-3-yl)sulfonyl-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)acetamide
CID 160510122
CID 175724048
CID 175724048
1-(1-ethylpiperidin-4-yl)sulfanyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 137403786
4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-N,N-dipropylbutanamide
CID 142529615
ethane;1-(1-ethylpiperidin-4-yl)sulfanyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 142513193
(1-ethylpiperidin-4-yl)sulfonyl-(1,2,3,7-tetrahydro-s-indacen-4-ylcarbamoyl)azanium
CID 163508815
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(E)-2-[(2R)-pyrrolidin-2-yl]ethenyl]sulfonylpropan-2-one
CID 165052131
N-ethyl-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-N-propylacetamide
CID 147887689
potassium 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl-[1-(1,1,2,2,2-pentadeuterioethyl)piperidin-4-yl]sulfonylazanide
CID 155658509
1-[(1-ethylazetidin-3-yl)methylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;N-ethyl-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)acetamide;1-[(1-ethylpiperidin-4-yl)methylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[(1-ethylpyrrolidin-3-yl)methylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 157249915

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(1-ethylpiperidin-4-yl)ethenyl]sulfonyl-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N-methylbutanamide?
The IUPAC name of 4-[(E)-2-(1-ethylpiperidin-4-yl)ethenyl]sulfonyl-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N-methylbutanamide (CID 155007263) is 4-[(E)-2-(1-ethylpiperidin-4-yl)ethenyl]sulfonyl-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N-methylbutanamide.
What is the SMILES notation for 4-[(E)-2-(1-ethylpiperidin-4-yl)ethenyl]sulfonyl-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N-methylbutanamide?
The canonical SMILES for 4-[(E)-2-(1-ethylpiperidin-4-yl)ethenyl]sulfonyl-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N-methylbutanamide is CCN1CCC(/C=C/S(=O)(=O)CCCC(=O)N(C)c2c3c(cc4c2CCC4)CCC3)CC1.
What is the InChIKey of 4-[(E)-2-(1-ethylpiperidin-4-yl)ethenyl]sulfonyl-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N-methylbutanamide?
The InChIKey is RMYHJWUQMXPDEV-NBVRZTHBSA-N. The full InChI is InChI=1S/C26H38N2O3S/c1-3-28-15-12-20(13-16-28)14-18-32(30,31)17-6-11-25(29)27(2)26-23-9-4-7-21(23)19-22-8-5-10-24(22)26/h14,18-20H,3-13,15-17H2,1-2H3/b18-14+.
What are the key properties of 4-[(E)-2-(1-ethylpiperidin-4-yl)ethenyl]sulfonyl-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N-methylbutanamide?
4-[(E)-2-(1-ethylpiperidin-4-yl)ethenyl]sulfonyl-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N-methylbutanamide has a molecular weight of 458.67 g/mol, XLogP of 4.07, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(1-ethylpiperidin-4-yl)ethenyl]sulfonyl-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N-methylbutanamide is sourced from PubChem (CID 155007263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).