10-acetyl-2-ethyl-7-methylsulfonyl-2,7,10-triazaspiro[4.6]undecan-3-one

C13H23N3O4S — CID 118738921

IUPAC10-acetyl-2-ethyl-7-methylsulfonyl-2,7,10-triazaspiro[4.6]undecan-3-one
SMILESCCN1CC2(CC1=O)CN(C(C)=O)CCN(S(C)(=O)=O)C2
InChIInChI=1S/C13H23N3O4S/c1-4-14-8-13(7-12(14)18)9-15(11(2)17)5-6-16(10-13)21(3,19)20/h4-10H2,1-3H3
InChIKeyLPKKHLNXRNEDRF-UHFFFAOYSA-N
MW317.41 g/mol
LogP-0.65
Rot. Bonds2

About 10-acetyl-2-ethyl-7-methylsulfonyl-2,7,10-triazaspiro[4.6]undecan-3-one

10-acetyl-2-ethyl-7-methylsulfonyl-2,7,10-triazaspiro[4.6]undecan-3-one (PubChem CID 118738921) has the molecular formula C13H23N3O4S and a molecular weight of 317.41 g/mol. Its IUPAC name is 10-acetyl-2-ethyl-7-methylsulfonyl-2,7,10-triazaspiro[4.6]undecan-3-one.

Molecular Properties

Compound Name10-acetyl-2-ethyl-7-methylsulfonyl-2,7,10-triazaspiro[4.6]undecan-3-one
PubChem CID118738921
Molecular FormulaC13H23N3O4S
Molecular Weight317.41 g/mol
Exact Mass317.14
IUPAC Name10-acetyl-2-ethyl-7-methylsulfonyl-2,7,10-triazaspiro[4.6]undecan-3-one
SMILESCCN1CC2(CC1=O)CN(C(C)=O)CCN(S(C)(=O)=O)C2
InChIInChI=1S/C13H23N3O4S/c1-4-14-8-13(7-12(14)18)9-15(11(2)17)5-6-16(10-13)21(3,19)20/h4-10H2,1-3H3
InChIKeyLPKKHLNXRNEDRF-UHFFFAOYSA-N
XLogP-0.65
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 5-0.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 10-acetyl-2-ethyl-7-methylsulfonyl-2,7,10-triazaspiro[4.6]undecan-3-one?
The IUPAC name of 10-acetyl-2-ethyl-7-methylsulfonyl-2,7,10-triazaspiro[4.6]undecan-3-one (CID 118738921) is 10-acetyl-2-ethyl-7-methylsulfonyl-2,7,10-triazaspiro[4.6]undecan-3-one.
What is the SMILES notation for 10-acetyl-2-ethyl-7-methylsulfonyl-2,7,10-triazaspiro[4.6]undecan-3-one?
The canonical SMILES for 10-acetyl-2-ethyl-7-methylsulfonyl-2,7,10-triazaspiro[4.6]undecan-3-one is CCN1CC2(CC1=O)CN(C(C)=O)CCN(S(C)(=O)=O)C2.
What is the InChIKey of 10-acetyl-2-ethyl-7-methylsulfonyl-2,7,10-triazaspiro[4.6]undecan-3-one?
The InChIKey is LPKKHLNXRNEDRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O4S/c1-4-14-8-13(7-12(14)18)9-15(11(2)17)5-6-16(10-13)21(3,19)20/h4-10H2,1-3H3.
What are the key properties of 10-acetyl-2-ethyl-7-methylsulfonyl-2,7,10-triazaspiro[4.6]undecan-3-one?
10-acetyl-2-ethyl-7-methylsulfonyl-2,7,10-triazaspiro[4.6]undecan-3-one has a molecular weight of 317.41 g/mol, XLogP of -0.65, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-acetyl-2-ethyl-7-methylsulfonyl-2,7,10-triazaspiro[4.6]undecan-3-one is sourced from PubChem (CID 118738921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).