4-[[3-(benzenesulfonyl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]benzonitrile

C23H27N3O2S — CID 3234987

IUPAC4-[[3-(benzenesulfonyl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCC3(CC2)CCN(S(=O)(=O)c2ccccc2)CC3)cc1
InChIInChI=1S/C23H27N3O2S/c24-18-20-6-8-21(9-7-20)19-25-14-10-23(11-15-25)12-16-26(17-13-23)29(27,28)22-4-2-1-3-5-22/h1-9H,10-17,19H2
InChIKeyNXDWOEPOFHDCEK-UHFFFAOYSA-N
MW409.56 g/mol
LogP3.63
Rot. Bonds4

About 4-[[3-(benzenesulfonyl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]benzonitrile

4-[[3-(benzenesulfonyl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]benzonitrile (PubChem CID 3234987) has the molecular formula C23H27N3O2S and a molecular weight of 409.56 g/mol. Its IUPAC name is 4-[[3-(benzenesulfonyl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[3-(benzenesulfonyl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]benzonitrile
PubChem CID3234987
Molecular FormulaC23H27N3O2S
Molecular Weight409.56 g/mol
Exact Mass409.18
IUPAC Name4-[[3-(benzenesulfonyl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCC3(CC2)CCN(S(=O)(=O)c2ccccc2)CC3)cc1
InChIInChI=1S/C23H27N3O2S/c24-18-20-6-8-21(9-7-20)19-25-14-10-23(11-15-25)12-16-26(17-13-23)29(27,28)22-4-2-1-3-5-22/h1-9H,10-17,19H2
InChIKeyNXDWOEPOFHDCEK-UHFFFAOYSA-N
XLogP3.63
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.56
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(benzenesulfonyl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]benzonitrile?
The IUPAC name of 4-[[3-(benzenesulfonyl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]benzonitrile (CID 3234987) is 4-[[3-(benzenesulfonyl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[3-(benzenesulfonyl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[3-(benzenesulfonyl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]benzonitrile is N#Cc1ccc(CN2CCC3(CC2)CCN(S(=O)(=O)c2ccccc2)CC3)cc1.
What is the InChIKey of 4-[[3-(benzenesulfonyl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]benzonitrile?
The InChIKey is NXDWOEPOFHDCEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2S/c24-18-20-6-8-21(9-7-20)19-25-14-10-23(11-15-25)12-16-26(17-13-23)29(27,28)22-4-2-1-3-5-22/h1-9H,10-17,19H2.
What are the key properties of 4-[[3-(benzenesulfonyl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]benzonitrile?
4-[[3-(benzenesulfonyl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]benzonitrile has a molecular weight of 409.56 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(benzenesulfonyl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]benzonitrile is sourced from PubChem (CID 3234987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).