2-(2-benzyl-8-benzylsulfonyl-3-oxo-1,4,8-triazaspiro[4.5]decan-4-yl)acetic acid

C23H27N3O5S — CID 68889046

IUPAC2-(2-benzyl-8-benzylsulfonyl-3-oxo-1,4,8-triazaspiro[4.5]decan-4-yl)acetic acid
SMILESO=C(O)CN1C(=O)C(Cc2ccccc2)NC12CCN(S(=O)(=O)Cc1ccccc1)CC2
InChIInChI=1S/C23H27N3O5S/c27-21(28)16-26-22(29)20(15-18-7-3-1-4-8-18)24-23(26)11-13-25(14-12-23)32(30,31)17-19-9-5-2-6-10-19/h1-10,20,24H,11-17H2,(H,27,28)
InChIKeyNVNHMXMPJANYAD-UHFFFAOYSA-N
MW457.55 g/mol
LogP1.44
Rot. Bonds7

About 2-(2-benzyl-8-benzylsulfonyl-3-oxo-1,4,8-triazaspiro[4.5]decan-4-yl)acetic acid

2-(2-benzyl-8-benzylsulfonyl-3-oxo-1,4,8-triazaspiro[4.5]decan-4-yl)acetic acid (PubChem CID 68889046) has the molecular formula C23H27N3O5S and a molecular weight of 457.55 g/mol. Its IUPAC name is 2-(2-benzyl-8-benzylsulfonyl-3-oxo-1,4,8-triazaspiro[4.5]decan-4-yl)acetic acid.

Molecular Properties

Compound Name2-(2-benzyl-8-benzylsulfonyl-3-oxo-1,4,8-triazaspiro[4.5]decan-4-yl)acetic acid
PubChem CID68889046
Molecular FormulaC23H27N3O5S
Molecular Weight457.55 g/mol
Exact Mass457.17
IUPAC Name2-(2-benzyl-8-benzylsulfonyl-3-oxo-1,4,8-triazaspiro[4.5]decan-4-yl)acetic acid
SMILESO=C(O)CN1C(=O)C(Cc2ccccc2)NC12CCN(S(=O)(=O)Cc1ccccc1)CC2
InChIInChI=1S/C23H27N3O5S/c27-21(28)16-26-22(29)20(15-18-7-3-1-4-8-18)24-23(26)11-13-25(14-12-23)32(30,31)17-19-9-5-2-6-10-19/h1-10,20,24H,11-17H2,(H,27,28)
InChIKeyNVNHMXMPJANYAD-UHFFFAOYSA-N
XLogP1.44
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-benzyl-8-benzylsulfonyl-3-oxo-1,4,8-triazaspiro[4.5]decan-4-yl)acetic acid?
The IUPAC name of 2-(2-benzyl-8-benzylsulfonyl-3-oxo-1,4,8-triazaspiro[4.5]decan-4-yl)acetic acid (CID 68889046) is 2-(2-benzyl-8-benzylsulfonyl-3-oxo-1,4,8-triazaspiro[4.5]decan-4-yl)acetic acid.
What is the SMILES notation for 2-(2-benzyl-8-benzylsulfonyl-3-oxo-1,4,8-triazaspiro[4.5]decan-4-yl)acetic acid?
The canonical SMILES for 2-(2-benzyl-8-benzylsulfonyl-3-oxo-1,4,8-triazaspiro[4.5]decan-4-yl)acetic acid is O=C(O)CN1C(=O)C(Cc2ccccc2)NC12CCN(S(=O)(=O)Cc1ccccc1)CC2.
What is the InChIKey of 2-(2-benzyl-8-benzylsulfonyl-3-oxo-1,4,8-triazaspiro[4.5]decan-4-yl)acetic acid?
The InChIKey is NVNHMXMPJANYAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O5S/c27-21(28)16-26-22(29)20(15-18-7-3-1-4-8-18)24-23(26)11-13-25(14-12-23)32(30,31)17-19-9-5-2-6-10-19/h1-10,20,24H,11-17H2,(H,27,28).
What are the key properties of 2-(2-benzyl-8-benzylsulfonyl-3-oxo-1,4,8-triazaspiro[4.5]decan-4-yl)acetic acid?
2-(2-benzyl-8-benzylsulfonyl-3-oxo-1,4,8-triazaspiro[4.5]decan-4-yl)acetic acid has a molecular weight of 457.55 g/mol, XLogP of 1.44, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-benzyl-8-benzylsulfonyl-3-oxo-1,4,8-triazaspiro[4.5]decan-4-yl)acetic acid is sourced from PubChem (CID 68889046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).