1-[2-(1-benzylpiperidin-4-yl)ethylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea

C27H35N3O3S — CID 154996662

IUPAC1-[2-(1-benzylpiperidin-4-yl)ethylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
SMILESO=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)CCC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C27H35N3O3S/c31-27(28-26-24-10-4-8-22(24)18-23-9-5-11-25(23)26)29-34(32,33)17-14-20-12-15-30(16-13-20)19-21-6-2-1-3-7-21/h1-3,6-7,18,20H,4-5,8-17,19H2,(H2,28,29,31)
InChIKeyMYYXAWGLJWHGSE-UHFFFAOYSA-N
MW481.66 g/mol
LogP4.42
Rot. Bonds7

About 1-[2-(1-benzylpiperidin-4-yl)ethylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea

1-[2-(1-benzylpiperidin-4-yl)ethylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea (PubChem CID 154996662) has the molecular formula C27H35N3O3S and a molecular weight of 481.66 g/mol. Its IUPAC name is 1-[2-(1-benzylpiperidin-4-yl)ethylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea.

Molecular Properties

Compound Name1-[2-(1-benzylpiperidin-4-yl)ethylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
PubChem CID154996662
Molecular FormulaC27H35N3O3S
Molecular Weight481.66 g/mol
Exact Mass481.24
IUPAC Name1-[2-(1-benzylpiperidin-4-yl)ethylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
SMILESO=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)CCC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C27H35N3O3S/c31-27(28-26-24-10-4-8-22(24)18-23-9-5-11-25(23)26)29-34(32,33)17-14-20-12-15-30(16-13-20)19-21-6-2-1-3-7-21/h1-3,6-7,18,20H,4-5,8-17,19H2,(H2,28,29,31)
InChIKeyMYYXAWGLJWHGSE-UHFFFAOYSA-N
XLogP4.42
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.66
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[2-(1-benzylpiperidin-4-yl)ethylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea with MolForge

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Related Compounds

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1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(2-methoxyethylsulfonyl)urea
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1-[1-[benzyl(methyl)amino]ethylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
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1-[2-(4-chloro-2-methylphenyl)ethylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
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1-[2-[[benzyl(ethyl)amino]methyl]prop-2-enylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-benzylpiperidin-4-yl)ethylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The IUPAC name of 1-[2-(1-benzylpiperidin-4-yl)ethylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea (CID 154996662) is 1-[2-(1-benzylpiperidin-4-yl)ethylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea.
What is the SMILES notation for 1-[2-(1-benzylpiperidin-4-yl)ethylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The canonical SMILES for 1-[2-(1-benzylpiperidin-4-yl)ethylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea is O=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)CCC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-[2-(1-benzylpiperidin-4-yl)ethylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The InChIKey is MYYXAWGLJWHGSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O3S/c31-27(28-26-24-10-4-8-22(24)18-23-9-5-11-25(23)26)29-34(32,33)17-14-20-12-15-30(16-13-20)19-21-6-2-1-3-7-21/h1-3,6-7,18,20H,4-5,8-17,19H2,(H2,28,29,31).
What are the key properties of 1-[2-(1-benzylpiperidin-4-yl)ethylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
1-[2-(1-benzylpiperidin-4-yl)ethylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea has a molecular weight of 481.66 g/mol, XLogP of 4.42, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-benzylpiperidin-4-yl)ethylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea is sourced from PubChem (CID 154996662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).