3-ethyl-9,13-bis(methylsulfonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one

C15H27N3O5S2 — CID 133137182

IUPAC3-ethyl-9,13-bis(methylsulfonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
SMILESCCN1CCC2(CN(S(C)(=O)=O)CC23CCN(S(C)(=O)=O)CC3)C1=O
InChIInChI=1S/C15H27N3O5S2/c1-4-16-8-7-15(13(16)19)12-18(25(3,22)23)11-14(15)5-9-17(10-6-14)24(2,20)21/h4-12H2,1-3H3
InChIKeyJQMOUERHPRMAFA-UHFFFAOYSA-N
MW393.53 g/mol
LogP-0.46
Rot. Bonds3

About 3-ethyl-9,13-bis(methylsulfonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one

3-ethyl-9,13-bis(methylsulfonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one (PubChem CID 133137182) has the molecular formula C15H27N3O5S2 and a molecular weight of 393.53 g/mol. Its IUPAC name is 3-ethyl-9,13-bis(methylsulfonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one.

Molecular Properties

Compound Name3-ethyl-9,13-bis(methylsulfonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
PubChem CID133137182
Molecular FormulaC15H27N3O5S2
Molecular Weight393.53 g/mol
Exact Mass393.14
IUPAC Name3-ethyl-9,13-bis(methylsulfonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
SMILESCCN1CCC2(CN(S(C)(=O)=O)CC23CCN(S(C)(=O)=O)CC3)C1=O
InChIInChI=1S/C15H27N3O5S2/c1-4-16-8-7-15(13(16)19)12-18(25(3,22)23)11-14(15)5-9-17(10-6-14)24(2,20)21/h4-12H2,1-3H3
InChIKeyJQMOUERHPRMAFA-UHFFFAOYSA-N
XLogP-0.46
TPSA95.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 5-0.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(5R)-9-cyclopropylsulfonyl-3-ethyl-13-methylsulfonyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 97360590
3-ethyl-13-methylsulfonyl-9-(pyrrolidine-1-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 155873431
9-benzoyl-3-ethyl-13-methylsulfonyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 134079098
(5R)-3-ethyl-9-[(1-methylpyrazol-4-yl)methyl]-13-methylsulfonyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 97360560
(5S)-3-ethyl-9-(furan-2-ylmethyl)-13-methylsulfonyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 97360551
(5R)-3-ethyl-13-methylsulfonyl-9-(thiophen-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 97360558
3-ethyl-13-methylsulfonyl-9-(thiophen-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 131650834
3-ethyl-13-methylsulfonyl-9-(pyridine-3-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 131644170
(5S)-3-ethyl-9-methylsulfonyl-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 97385128
(5R)-3-ethyl-9-methylsulfonyl-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 97385129
(5R)-3-ethyl-9-ethylsulfonyl-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 97360516
3-methyl-13-(2-methylpropyl)-9-methylsulfonyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 134077053

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-9,13-bis(methylsulfonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one?
The IUPAC name of 3-ethyl-9,13-bis(methylsulfonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one (CID 133137182) is 3-ethyl-9,13-bis(methylsulfonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one.
What is the SMILES notation for 3-ethyl-9,13-bis(methylsulfonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one?
The canonical SMILES for 3-ethyl-9,13-bis(methylsulfonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one is CCN1CCC2(CN(S(C)(=O)=O)CC23CCN(S(C)(=O)=O)CC3)C1=O.
What is the InChIKey of 3-ethyl-9,13-bis(methylsulfonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one?
The InChIKey is JQMOUERHPRMAFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O5S2/c1-4-16-8-7-15(13(16)19)12-18(25(3,22)23)11-14(15)5-9-17(10-6-14)24(2,20)21/h4-12H2,1-3H3.
What are the key properties of 3-ethyl-9,13-bis(methylsulfonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one?
3-ethyl-9,13-bis(methylsulfonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one has a molecular weight of 393.53 g/mol, XLogP of -0.46, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-9,13-bis(methylsulfonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one is sourced from PubChem (CID 133137182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).