2-ethyl-10-(4-methoxybenzoyl)-7-methylsulfonyl-2,7,10-triazaspiro[4.6]undecan-3-one

C19H27N3O5S — CID 134076922

IUPAC2-ethyl-10-(4-methoxybenzoyl)-7-methylsulfonyl-2,7,10-triazaspiro[4.6]undecan-3-one
SMILESCCN1CC2(CC1=O)CN(C(=O)c1ccc(OC)cc1)CCN(S(C)(=O)=O)C2
InChIInChI=1S/C19H27N3O5S/c1-4-20-12-19(11-17(20)23)13-21(9-10-22(14-19)28(3,25)26)18(24)15-5-7-16(27-2)8-6-15/h5-8H,4,9-14H2,1-3H3
InChIKeyDXMSOAKVIOSWGS-UHFFFAOYSA-N
MW409.51 g/mol
LogP0.65
Rot. Bonds4

About 2-ethyl-10-(4-methoxybenzoyl)-7-methylsulfonyl-2,7,10-triazaspiro[4.6]undecan-3-one

2-ethyl-10-(4-methoxybenzoyl)-7-methylsulfonyl-2,7,10-triazaspiro[4.6]undecan-3-one (PubChem CID 134076922) has the molecular formula C19H27N3O5S and a molecular weight of 409.51 g/mol. Its IUPAC name is 2-ethyl-10-(4-methoxybenzoyl)-7-methylsulfonyl-2,7,10-triazaspiro[4.6]undecan-3-one.

Molecular Properties

Compound Name2-ethyl-10-(4-methoxybenzoyl)-7-methylsulfonyl-2,7,10-triazaspiro[4.6]undecan-3-one
PubChem CID134076922
Molecular FormulaC19H27N3O5S
Molecular Weight409.51 g/mol
Exact Mass409.17
IUPAC Name2-ethyl-10-(4-methoxybenzoyl)-7-methylsulfonyl-2,7,10-triazaspiro[4.6]undecan-3-one
SMILESCCN1CC2(CC1=O)CN(C(=O)c1ccc(OC)cc1)CCN(S(C)(=O)=O)C2
InChIInChI=1S/C19H27N3O5S/c1-4-20-12-19(11-17(20)23)13-21(9-10-22(14-19)28(3,25)26)18(24)15-5-7-16(27-2)8-6-15/h5-8H,4,9-14H2,1-3H3
InChIKeyDXMSOAKVIOSWGS-UHFFFAOYSA-N
XLogP0.65
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(5S)-2-ethyl-10-(4-methoxybenzoyl)-3-oxo-N-propan-2-yl-2,7,10-triazaspiro[4.6]undecane-7-carboxamide
CID 97439069
(5S)-2-ethyl-N,N-dimethyl-7-methylsulfonyl-3-oxo-2,7,10-triazaspiro[4.6]undecane-10-carboxamide
CID 97360273
(5S)-10-acetyl-7-(4-chlorobenzoyl)-2-ethyl-2,7,10-triazaspiro[4.6]undecan-3-one
CID 97439032
10-acetyl-2-ethyl-7-[2-(4-methoxyphenyl)acetyl]-2,7,10-triazaspiro[4.6]undecan-3-one
CID 155900743
(5S)-10-(4-chlorobenzoyl)-2-ethyl-N,N-dimethyl-3-oxo-2,7,10-triazaspiro[4.6]undecane-7-carboxamide
CID 97360282
1-[2-(4-methoxybenzoyl)-2,8-diazaspiro[4.5]decan-8-yl]ethanone
CID 97449095
10-acetyl-2-ethyl-7-(thiophene-3-carbonyl)-2,7,10-triazaspiro[4.6]undecan-3-one
CID 131660635
10-acetyl-2-ethyl-7-(1H-pyrrole-3-carbonyl)-2,7,10-triazaspiro[4.6]undecan-3-one
CID 131696238
(4S)-1-ethyl-4-[4-(4-methoxybenzoyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 94093431
(8-ethyl-2,8-diazaspiro[5.5]undecan-2-yl)-[4-(4-methoxyphenoxy)phenyl]methanone
CID 131909207
[4-(4-methoxyphenyl)piperazin-1-yl]-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]methanone
CID 43922370
(4-methoxyphenyl)-[4-(1-methylsulfonylpiperidin-4-yl)oxypiperidin-1-yl]methanone
CID 91916336

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-10-(4-methoxybenzoyl)-7-methylsulfonyl-2,7,10-triazaspiro[4.6]undecan-3-one?
The IUPAC name of 2-ethyl-10-(4-methoxybenzoyl)-7-methylsulfonyl-2,7,10-triazaspiro[4.6]undecan-3-one (CID 134076922) is 2-ethyl-10-(4-methoxybenzoyl)-7-methylsulfonyl-2,7,10-triazaspiro[4.6]undecan-3-one.
What is the SMILES notation for 2-ethyl-10-(4-methoxybenzoyl)-7-methylsulfonyl-2,7,10-triazaspiro[4.6]undecan-3-one?
The canonical SMILES for 2-ethyl-10-(4-methoxybenzoyl)-7-methylsulfonyl-2,7,10-triazaspiro[4.6]undecan-3-one is CCN1CC2(CC1=O)CN(C(=O)c1ccc(OC)cc1)CCN(S(C)(=O)=O)C2.
What is the InChIKey of 2-ethyl-10-(4-methoxybenzoyl)-7-methylsulfonyl-2,7,10-triazaspiro[4.6]undecan-3-one?
The InChIKey is DXMSOAKVIOSWGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O5S/c1-4-20-12-19(11-17(20)23)13-21(9-10-22(14-19)28(3,25)26)18(24)15-5-7-16(27-2)8-6-15/h5-8H,4,9-14H2,1-3H3.
What are the key properties of 2-ethyl-10-(4-methoxybenzoyl)-7-methylsulfonyl-2,7,10-triazaspiro[4.6]undecan-3-one?
2-ethyl-10-(4-methoxybenzoyl)-7-methylsulfonyl-2,7,10-triazaspiro[4.6]undecan-3-one has a molecular weight of 409.51 g/mol, XLogP of 0.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-10-(4-methoxybenzoyl)-7-methylsulfonyl-2,7,10-triazaspiro[4.6]undecan-3-one is sourced from PubChem (CID 134076922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).