8-(4-acetylphenyl)sulfonyl-2-(1H-imidazol-5-ylmethyl)-1,4,8-triazaspiro[4.5]decan-3-one

C19H23N5O4S — CID 58245479

IUPAC8-(4-acetylphenyl)sulfonyl-2-(1H-imidazol-5-ylmethyl)-1,4,8-triazaspiro[4.5]decan-3-one
SMILESCC(=O)c1ccc(S(=O)(=O)N2CCC3(CC2)NC(=O)C(Cc2cnc[nH]2)N3)cc1
InChIInChI=1S/C19H23N5O4S/c1-13(25)14-2-4-16(5-3-14)29(27,28)24-8-6-19(7-9-24)22-17(18(26)23-19)10-15-11-20-12-21-15/h2-5,11-12,17,22H,6-10H2,1H3,(H,20,21)(H,23,26)
InChIKeyGWZDMRMBUDUBJY-UHFFFAOYSA-N
MW417.49 g/mol
LogP0.42
Rot. Bonds5

About 8-(4-acetylphenyl)sulfonyl-2-(1H-imidazol-5-ylmethyl)-1,4,8-triazaspiro[4.5]decan-3-one

8-(4-acetylphenyl)sulfonyl-2-(1H-imidazol-5-ylmethyl)-1,4,8-triazaspiro[4.5]decan-3-one (PubChem CID 58245479) has the molecular formula C19H23N5O4S and a molecular weight of 417.49 g/mol. Its IUPAC name is 8-(4-acetylphenyl)sulfonyl-2-(1H-imidazol-5-ylmethyl)-1,4,8-triazaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name8-(4-acetylphenyl)sulfonyl-2-(1H-imidazol-5-ylmethyl)-1,4,8-triazaspiro[4.5]decan-3-one
PubChem CID58245479
Molecular FormulaC19H23N5O4S
Molecular Weight417.49 g/mol
Exact Mass417.15
IUPAC Name8-(4-acetylphenyl)sulfonyl-2-(1H-imidazol-5-ylmethyl)-1,4,8-triazaspiro[4.5]decan-3-one
SMILESCC(=O)c1ccc(S(=O)(=O)N2CCC3(CC2)NC(=O)C(Cc2cnc[nH]2)N3)cc1
InChIInChI=1S/C19H23N5O4S/c1-13(25)14-2-4-16(5-3-14)29(27,28)24-8-6-19(7-9-24)22-17(18(26)23-19)10-15-11-20-12-21-15/h2-5,11-12,17,22H,6-10H2,1H3,(H,20,21)(H,23,26)
InChIKeyGWZDMRMBUDUBJY-UHFFFAOYSA-N
XLogP0.42
TPSA124.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-(4-acetylphenyl)sulfonyl-2-(1H-imidazol-5-ylmethyl)-1,4,8-triazaspiro[4.5]decan-3-one?
The IUPAC name of 8-(4-acetylphenyl)sulfonyl-2-(1H-imidazol-5-ylmethyl)-1,4,8-triazaspiro[4.5]decan-3-one (CID 58245479) is 8-(4-acetylphenyl)sulfonyl-2-(1H-imidazol-5-ylmethyl)-1,4,8-triazaspiro[4.5]decan-3-one.
What is the SMILES notation for 8-(4-acetylphenyl)sulfonyl-2-(1H-imidazol-5-ylmethyl)-1,4,8-triazaspiro[4.5]decan-3-one?
The canonical SMILES for 8-(4-acetylphenyl)sulfonyl-2-(1H-imidazol-5-ylmethyl)-1,4,8-triazaspiro[4.5]decan-3-one is CC(=O)c1ccc(S(=O)(=O)N2CCC3(CC2)NC(=O)C(Cc2cnc[nH]2)N3)cc1.
What is the InChIKey of 8-(4-acetylphenyl)sulfonyl-2-(1H-imidazol-5-ylmethyl)-1,4,8-triazaspiro[4.5]decan-3-one?
The InChIKey is GWZDMRMBUDUBJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O4S/c1-13(25)14-2-4-16(5-3-14)29(27,28)24-8-6-19(7-9-24)22-17(18(26)23-19)10-15-11-20-12-21-15/h2-5,11-12,17,22H,6-10H2,1H3,(H,20,21)(H,23,26).
What are the key properties of 8-(4-acetylphenyl)sulfonyl-2-(1H-imidazol-5-ylmethyl)-1,4,8-triazaspiro[4.5]decan-3-one?
8-(4-acetylphenyl)sulfonyl-2-(1H-imidazol-5-ylmethyl)-1,4,8-triazaspiro[4.5]decan-3-one has a molecular weight of 417.49 g/mol, XLogP of 0.42, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-acetylphenyl)sulfonyl-2-(1H-imidazol-5-ylmethyl)-1,4,8-triazaspiro[4.5]decan-3-one is sourced from PubChem (CID 58245479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).