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

C14H25N3O4S — CID 118739149

IUPAC2-methyl-7-(2-methylpropanoyl)-10-methylsulfonyl-2,7,10-triazaspiro[4.6]undecan-3-one
SMILESCC(C)C(=O)N1CCN(S(C)(=O)=O)CC2(CC(=O)N(C)C2)C1
InChIInChI=1S/C14H25N3O4S/c1-11(2)13(19)16-5-6-17(22(4,20)21)10-14(9-16)7-12(18)15(3)8-14/h11H,5-10H2,1-4H3
InChIKeyHWTNSUQIQZKMQA-UHFFFAOYSA-N
MW331.44 g/mol
LogP-0.41
Rot. Bonds2

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

2-methyl-7-(2-methylpropanoyl)-10-methylsulfonyl-2,7,10-triazaspiro[4.6]undecan-3-one (PubChem CID 118739149) has the molecular formula C14H25N3O4S and a molecular weight of 331.44 g/mol. Its IUPAC name is 2-methyl-7-(2-methylpropanoyl)-10-methylsulfonyl-2,7,10-triazaspiro[4.6]undecan-3-one.

Molecular Properties

Compound Name2-methyl-7-(2-methylpropanoyl)-10-methylsulfonyl-2,7,10-triazaspiro[4.6]undecan-3-one
PubChem CID118739149
Molecular FormulaC14H25N3O4S
Molecular Weight331.44 g/mol
Exact Mass331.16
IUPAC Name2-methyl-7-(2-methylpropanoyl)-10-methylsulfonyl-2,7,10-triazaspiro[4.6]undecan-3-one
SMILESCC(C)C(=O)N1CCN(S(C)(=O)=O)CC2(CC(=O)N(C)C2)C1
InChIInChI=1S/C14H25N3O4S/c1-11(2)13(19)16-5-6-17(22(4,20)21)10-14(9-16)7-12(18)15(3)8-14/h11H,5-10H2,1-4H3
InChIKeyHWTNSUQIQZKMQA-UHFFFAOYSA-N
XLogP-0.41
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 5-0.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-7-(2-methylpropanoyl)-10-methylsulfonyl-2,7,10-triazaspiro[4.6]undecan-3-one?
The IUPAC name of 2-methyl-7-(2-methylpropanoyl)-10-methylsulfonyl-2,7,10-triazaspiro[4.6]undecan-3-one (CID 118739149) is 2-methyl-7-(2-methylpropanoyl)-10-methylsulfonyl-2,7,10-triazaspiro[4.6]undecan-3-one.
What is the SMILES notation for 2-methyl-7-(2-methylpropanoyl)-10-methylsulfonyl-2,7,10-triazaspiro[4.6]undecan-3-one?
The canonical SMILES for 2-methyl-7-(2-methylpropanoyl)-10-methylsulfonyl-2,7,10-triazaspiro[4.6]undecan-3-one is CC(C)C(=O)N1CCN(S(C)(=O)=O)CC2(CC(=O)N(C)C2)C1.
What is the InChIKey of 2-methyl-7-(2-methylpropanoyl)-10-methylsulfonyl-2,7,10-triazaspiro[4.6]undecan-3-one?
The InChIKey is HWTNSUQIQZKMQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O4S/c1-11(2)13(19)16-5-6-17(22(4,20)21)10-14(9-16)7-12(18)15(3)8-14/h11H,5-10H2,1-4H3.
What are the key properties of 2-methyl-7-(2-methylpropanoyl)-10-methylsulfonyl-2,7,10-triazaspiro[4.6]undecan-3-one?
2-methyl-7-(2-methylpropanoyl)-10-methylsulfonyl-2,7,10-triazaspiro[4.6]undecan-3-one has a molecular weight of 331.44 g/mol, XLogP of -0.41, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-7-(2-methylpropanoyl)-10-methylsulfonyl-2,7,10-triazaspiro[4.6]undecan-3-one is sourced from PubChem (CID 118739149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).