8-[(4-butoxyphenyl)methylsulfonyl]-3-[(3,5-dimethylphenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

C27H36N2O5S — CID 15940643

IUPAC8-[(4-butoxyphenyl)methylsulfonyl]-3-[(3,5-dimethylphenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESCCCCOc1ccc(CS(=O)(=O)N2CCC3(CC2)CN(Cc2cc(C)cc(C)c2)C(=O)O3)cc1
InChIInChI=1S/C27H36N2O5S/c1-4-5-14-33-25-8-6-23(7-9-25)19-35(31,32)29-12-10-27(11-13-29)20-28(26(30)34-27)18-24-16-21(2)15-22(3)17-24/h6-9,15-17H,4-5,10-14,18-20H2,1-3H3
InChIKeyBGGPEGFXQJCKJE-UHFFFAOYSA-N
MW500.66 g/mol
LogP4.80
Rot. Bonds9

About 8-[(4-butoxyphenyl)methylsulfonyl]-3-[(3,5-dimethylphenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

8-[(4-butoxyphenyl)methylsulfonyl]-3-[(3,5-dimethylphenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one (PubChem CID 15940643) has the molecular formula C27H36N2O5S and a molecular weight of 500.66 g/mol. Its IUPAC name is 8-[(4-butoxyphenyl)methylsulfonyl]-3-[(3,5-dimethylphenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name8-[(4-butoxyphenyl)methylsulfonyl]-3-[(3,5-dimethylphenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
PubChem CID15940643
Molecular FormulaC27H36N2O5S
Molecular Weight500.66 g/mol
Exact Mass500.23
IUPAC Name8-[(4-butoxyphenyl)methylsulfonyl]-3-[(3,5-dimethylphenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESCCCCOc1ccc(CS(=O)(=O)N2CCC3(CC2)CN(Cc2cc(C)cc(C)c2)C(=O)O3)cc1
InChIInChI=1S/C27H36N2O5S/c1-4-5-14-33-25-8-6-23(7-9-25)19-35(31,32)29-12-10-27(11-13-29)20-28(26(30)34-27)18-24-16-21(2)15-22(3)17-24/h6-9,15-17H,4-5,10-14,18-20H2,1-3H3
InChIKeyBGGPEGFXQJCKJE-UHFFFAOYSA-N
XLogP4.80
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.66
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[(4-butoxyphenyl)methylsulfonyl]-3-[(3,5-dimethylphenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The IUPAC name of 8-[(4-butoxyphenyl)methylsulfonyl]-3-[(3,5-dimethylphenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one (CID 15940643) is 8-[(4-butoxyphenyl)methylsulfonyl]-3-[(3,5-dimethylphenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 8-[(4-butoxyphenyl)methylsulfonyl]-3-[(3,5-dimethylphenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 8-[(4-butoxyphenyl)methylsulfonyl]-3-[(3,5-dimethylphenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one is CCCCOc1ccc(CS(=O)(=O)N2CCC3(CC2)CN(Cc2cc(C)cc(C)c2)C(=O)O3)cc1.
What is the InChIKey of 8-[(4-butoxyphenyl)methylsulfonyl]-3-[(3,5-dimethylphenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The InChIKey is BGGPEGFXQJCKJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O5S/c1-4-5-14-33-25-8-6-23(7-9-25)19-35(31,32)29-12-10-27(11-13-29)20-28(26(30)34-27)18-24-16-21(2)15-22(3)17-24/h6-9,15-17H,4-5,10-14,18-20H2,1-3H3.
What are the key properties of 8-[(4-butoxyphenyl)methylsulfonyl]-3-[(3,5-dimethylphenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
8-[(4-butoxyphenyl)methylsulfonyl]-3-[(3,5-dimethylphenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one has a molecular weight of 500.66 g/mol, XLogP of 4.80, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4-butoxyphenyl)methylsulfonyl]-3-[(3,5-dimethylphenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 15940643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).