4-[[(5S)-7-(benzenesulfonyl)-2,7-diazaspiro[4.5]decan-2-yl]methyl]benzonitrile

C22H25N3O2S — CID 3233468

IUPAC4-[[(5S)-7-(benzenesulfonyl)-2,7-diazaspiro[4.5]decan-2-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CC[C@@]3(CCCN(S(=O)(=O)c4ccccc4)C3)C2)cc1
InChIInChI=1S/C22H25N3O2S/c23-15-19-7-9-20(10-8-19)16-24-14-12-22(17-24)11-4-13-25(18-22)28(26,27)21-5-2-1-3-6-21/h1-3,5-10H,4,11-14,16-18H2/t22-/m0/s1
InChIKeyMFRUPSPDHMUJND-QFIPXVFZSA-N
MW395.53 g/mol
LogP3.24
Rot. Bonds4

About 4-[[(5S)-7-(benzenesulfonyl)-2,7-diazaspiro[4.5]decan-2-yl]methyl]benzonitrile

4-[[(5S)-7-(benzenesulfonyl)-2,7-diazaspiro[4.5]decan-2-yl]methyl]benzonitrile (PubChem CID 3233468) has the molecular formula C22H25N3O2S and a molecular weight of 395.53 g/mol. Its IUPAC name is 4-[[(5S)-7-(benzenesulfonyl)-2,7-diazaspiro[4.5]decan-2-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[(5S)-7-(benzenesulfonyl)-2,7-diazaspiro[4.5]decan-2-yl]methyl]benzonitrile
PubChem CID3233468
Molecular FormulaC22H25N3O2S
Molecular Weight395.53 g/mol
Exact Mass395.17
IUPAC Name4-[[(5S)-7-(benzenesulfonyl)-2,7-diazaspiro[4.5]decan-2-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CC[C@@]3(CCCN(S(=O)(=O)c4ccccc4)C3)C2)cc1
InChIInChI=1S/C22H25N3O2S/c23-15-19-7-9-20(10-8-19)16-24-14-12-22(17-24)11-4-13-25(18-22)28(26,27)21-5-2-1-3-6-21/h1-3,5-10H,4,11-14,16-18H2/t22-/m0/s1
InChIKeyMFRUPSPDHMUJND-QFIPXVFZSA-N
XLogP3.24
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[(5S)-7-(benzenesulfonyl)-2,7-diazaspiro[4.5]decan-2-yl]methyl]benzonitrile?
The IUPAC name of 4-[[(5S)-7-(benzenesulfonyl)-2,7-diazaspiro[4.5]decan-2-yl]methyl]benzonitrile (CID 3233468) is 4-[[(5S)-7-(benzenesulfonyl)-2,7-diazaspiro[4.5]decan-2-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[(5S)-7-(benzenesulfonyl)-2,7-diazaspiro[4.5]decan-2-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[(5S)-7-(benzenesulfonyl)-2,7-diazaspiro[4.5]decan-2-yl]methyl]benzonitrile is N#Cc1ccc(CN2CC[C@@]3(CCCN(S(=O)(=O)c4ccccc4)C3)C2)cc1.
What is the InChIKey of 4-[[(5S)-7-(benzenesulfonyl)-2,7-diazaspiro[4.5]decan-2-yl]methyl]benzonitrile?
The InChIKey is MFRUPSPDHMUJND-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H25N3O2S/c23-15-19-7-9-20(10-8-19)16-24-14-12-22(17-24)11-4-13-25(18-22)28(26,27)21-5-2-1-3-6-21/h1-3,5-10H,4,11-14,16-18H2/t22-/m0/s1.
What are the key properties of 4-[[(5S)-7-(benzenesulfonyl)-2,7-diazaspiro[4.5]decan-2-yl]methyl]benzonitrile?
4-[[(5S)-7-(benzenesulfonyl)-2,7-diazaspiro[4.5]decan-2-yl]methyl]benzonitrile has a molecular weight of 395.53 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5S)-7-(benzenesulfonyl)-2,7-diazaspiro[4.5]decan-2-yl]methyl]benzonitrile is sourced from PubChem (CID 3233468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).