2-ethyl-10-(2-methylpropanoyl)-7-methylsulfonyl-2,7,10-triazaspiro[4.6]undecan-3-one

C15H27N3O4S — CID 118738906

IUPAC2-ethyl-10-(2-methylpropanoyl)-7-methylsulfonyl-2,7,10-triazaspiro[4.6]undecan-3-one
SMILESCCN1CC2(CC1=O)CN(C(=O)C(C)C)CCN(S(C)(=O)=O)C2
InChIInChI=1S/C15H27N3O4S/c1-5-16-9-15(8-13(16)19)10-17(14(20)12(2)3)6-7-18(11-15)23(4,21)22/h12H,5-11H2,1-4H3
InChIKeyYCUYLIZKSWRYRZ-UHFFFAOYSA-N
MW345.47 g/mol
LogP-0.02
Rot. Bonds3

About 2-ethyl-10-(2-methylpropanoyl)-7-methylsulfonyl-2,7,10-triazaspiro[4.6]undecan-3-one

2-ethyl-10-(2-methylpropanoyl)-7-methylsulfonyl-2,7,10-triazaspiro[4.6]undecan-3-one (PubChem CID 118738906) has the molecular formula C15H27N3O4S and a molecular weight of 345.47 g/mol. Its IUPAC name is 2-ethyl-10-(2-methylpropanoyl)-7-methylsulfonyl-2,7,10-triazaspiro[4.6]undecan-3-one.

Molecular Properties

Compound Name2-ethyl-10-(2-methylpropanoyl)-7-methylsulfonyl-2,7,10-triazaspiro[4.6]undecan-3-one
PubChem CID118738906
Molecular FormulaC15H27N3O4S
Molecular Weight345.47 g/mol
Exact Mass345.17
IUPAC Name2-ethyl-10-(2-methylpropanoyl)-7-methylsulfonyl-2,7,10-triazaspiro[4.6]undecan-3-one
SMILESCCN1CC2(CC1=O)CN(C(=O)C(C)C)CCN(S(C)(=O)=O)C2
InChIInChI=1S/C15H27N3O4S/c1-5-16-9-15(8-13(16)19)10-17(14(20)12(2)3)6-7-18(11-15)23(4,21)22/h12H,5-11H2,1-4H3
InChIKeyYCUYLIZKSWRYRZ-UHFFFAOYSA-N
XLogP-0.02
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 5-0.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-10-(2-methylpropanoyl)-7-methylsulfonyl-2,7,10-triazaspiro[4.6]undecan-3-one?
The IUPAC name of 2-ethyl-10-(2-methylpropanoyl)-7-methylsulfonyl-2,7,10-triazaspiro[4.6]undecan-3-one (CID 118738906) is 2-ethyl-10-(2-methylpropanoyl)-7-methylsulfonyl-2,7,10-triazaspiro[4.6]undecan-3-one.
What is the SMILES notation for 2-ethyl-10-(2-methylpropanoyl)-7-methylsulfonyl-2,7,10-triazaspiro[4.6]undecan-3-one?
The canonical SMILES for 2-ethyl-10-(2-methylpropanoyl)-7-methylsulfonyl-2,7,10-triazaspiro[4.6]undecan-3-one is CCN1CC2(CC1=O)CN(C(=O)C(C)C)CCN(S(C)(=O)=O)C2.
What is the InChIKey of 2-ethyl-10-(2-methylpropanoyl)-7-methylsulfonyl-2,7,10-triazaspiro[4.6]undecan-3-one?
The InChIKey is YCUYLIZKSWRYRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O4S/c1-5-16-9-15(8-13(16)19)10-17(14(20)12(2)3)6-7-18(11-15)23(4,21)22/h12H,5-11H2,1-4H3.
What are the key properties of 2-ethyl-10-(2-methylpropanoyl)-7-methylsulfonyl-2,7,10-triazaspiro[4.6]undecan-3-one?
2-ethyl-10-(2-methylpropanoyl)-7-methylsulfonyl-2,7,10-triazaspiro[4.6]undecan-3-one has a molecular weight of 345.47 g/mol, XLogP of -0.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-10-(2-methylpropanoyl)-7-methylsulfonyl-2,7,10-triazaspiro[4.6]undecan-3-one is sourced from PubChem (CID 118738906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).