8-(4-acetylbenzoyl)sulfonyl-4-butyl-2-(2-methylsulfanylethyl)-1,4,8-triazaspiro[4.5]decan-3-one

C23H33N3O5S2 — CID 150952949

IUPAC8-(4-acetylbenzoyl)sulfonyl-4-butyl-2-(2-methylsulfanylethyl)-1,4,8-triazaspiro[4.5]decan-3-one
SMILESCCCCN1C(=O)C(CCSC)NC12CCN(S(=O)(=O)C(=O)c1ccc(C(C)=O)cc1)CC2
InChIInChI=1S/C23H33N3O5S2/c1-4-5-13-26-21(28)20(10-16-32-3)24-23(26)11-14-25(15-12-23)33(30,31)22(29)19-8-6-18(7-9-19)17(2)27/h6-9,20,24H,4-5,10-16H2,1-3H3
InChIKeyLKMHAFHAUNEBHK-UHFFFAOYSA-N
MW495.67 g/mol
LogP2.50
Rot. Bonds9

About 8-(4-acetylbenzoyl)sulfonyl-4-butyl-2-(2-methylsulfanylethyl)-1,4,8-triazaspiro[4.5]decan-3-one

8-(4-acetylbenzoyl)sulfonyl-4-butyl-2-(2-methylsulfanylethyl)-1,4,8-triazaspiro[4.5]decan-3-one (PubChem CID 150952949) has the molecular formula C23H33N3O5S2 and a molecular weight of 495.67 g/mol. Its IUPAC name is 8-(4-acetylbenzoyl)sulfonyl-4-butyl-2-(2-methylsulfanylethyl)-1,4,8-triazaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name8-(4-acetylbenzoyl)sulfonyl-4-butyl-2-(2-methylsulfanylethyl)-1,4,8-triazaspiro[4.5]decan-3-one
PubChem CID150952949
Molecular FormulaC23H33N3O5S2
Molecular Weight495.67 g/mol
Exact Mass495.19
IUPAC Name8-(4-acetylbenzoyl)sulfonyl-4-butyl-2-(2-methylsulfanylethyl)-1,4,8-triazaspiro[4.5]decan-3-one
SMILESCCCCN1C(=O)C(CCSC)NC12CCN(S(=O)(=O)C(=O)c1ccc(C(C)=O)cc1)CC2
InChIInChI=1S/C23H33N3O5S2/c1-4-5-13-26-21(28)20(10-16-32-3)24-23(26)11-14-25(15-12-23)33(30,31)22(29)19-8-6-18(7-9-19)17(2)27/h6-9,20,24H,4-5,10-16H2,1-3H3
InChIKeyLKMHAFHAUNEBHK-UHFFFAOYSA-N
XLogP2.50
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.67
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(4-acetylbenzoyl)sulfonyl-4-butyl-2-(2-methylsulfanylethyl)-1,4,8-triazaspiro[4.5]decan-3-one?
The IUPAC name of 8-(4-acetylbenzoyl)sulfonyl-4-butyl-2-(2-methylsulfanylethyl)-1,4,8-triazaspiro[4.5]decan-3-one (CID 150952949) is 8-(4-acetylbenzoyl)sulfonyl-4-butyl-2-(2-methylsulfanylethyl)-1,4,8-triazaspiro[4.5]decan-3-one.
What is the SMILES notation for 8-(4-acetylbenzoyl)sulfonyl-4-butyl-2-(2-methylsulfanylethyl)-1,4,8-triazaspiro[4.5]decan-3-one?
The canonical SMILES for 8-(4-acetylbenzoyl)sulfonyl-4-butyl-2-(2-methylsulfanylethyl)-1,4,8-triazaspiro[4.5]decan-3-one is CCCCN1C(=O)C(CCSC)NC12CCN(S(=O)(=O)C(=O)c1ccc(C(C)=O)cc1)CC2.
What is the InChIKey of 8-(4-acetylbenzoyl)sulfonyl-4-butyl-2-(2-methylsulfanylethyl)-1,4,8-triazaspiro[4.5]decan-3-one?
The InChIKey is LKMHAFHAUNEBHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O5S2/c1-4-5-13-26-21(28)20(10-16-32-3)24-23(26)11-14-25(15-12-23)33(30,31)22(29)19-8-6-18(7-9-19)17(2)27/h6-9,20,24H,4-5,10-16H2,1-3H3.
What are the key properties of 8-(4-acetylbenzoyl)sulfonyl-4-butyl-2-(2-methylsulfanylethyl)-1,4,8-triazaspiro[4.5]decan-3-one?
8-(4-acetylbenzoyl)sulfonyl-4-butyl-2-(2-methylsulfanylethyl)-1,4,8-triazaspiro[4.5]decan-3-one has a molecular weight of 495.67 g/mol, XLogP of 2.50, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-acetylbenzoyl)sulfonyl-4-butyl-2-(2-methylsulfanylethyl)-1,4,8-triazaspiro[4.5]decan-3-one is sourced from PubChem (CID 150952949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).