(6S)-2-ethylsulfonyl-11-(6-methylpyridazin-3-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane

C16H26N4O3S — CID 97494848

IUPAC(6S)-2-ethylsulfonyl-11-(6-methylpyridazin-3-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane
SMILESCCS(=O)(=O)N1CCC[C@@]2(COCCN(c3ccc(C)nn3)C2)C1
InChIInChI=1S/C16H26N4O3S/c1-3-24(21,22)20-8-4-7-16(12-20)11-19(9-10-23-13-16)15-6-5-14(2)17-18-15/h5-6H,3-4,7-13H2,1-2H3/t16-/m0/s1
InChIKeyMLMRLOACPPNRML-INIZCTEOSA-N
MW354.48 g/mol
LogP1.05
Rot. Bonds3

About (6S)-2-ethylsulfonyl-11-(6-methylpyridazin-3-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane

(6S)-2-ethylsulfonyl-11-(6-methylpyridazin-3-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane (PubChem CID 97494848) has the molecular formula C16H26N4O3S and a molecular weight of 354.48 g/mol. Its IUPAC name is (6S)-2-ethylsulfonyl-11-(6-methylpyridazin-3-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane.

Molecular Properties

Compound Name(6S)-2-ethylsulfonyl-11-(6-methylpyridazin-3-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane
PubChem CID97494848
Molecular FormulaC16H26N4O3S
Molecular Weight354.48 g/mol
Exact Mass354.17
IUPAC Name(6S)-2-ethylsulfonyl-11-(6-methylpyridazin-3-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane
SMILESCCS(=O)(=O)N1CCC[C@@]2(COCCN(c3ccc(C)nn3)C2)C1
InChIInChI=1S/C16H26N4O3S/c1-3-24(21,22)20-8-4-7-16(12-20)11-19(9-10-23-13-16)15-6-5-14(2)17-18-15/h5-6H,3-4,7-13H2,1-2H3/t16-/m0/s1
InChIKeyMLMRLOACPPNRML-INIZCTEOSA-N
XLogP1.05
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

11-methyl-2-(6-methylpyridazin-3-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane
CID 134072674
2-ethylsulfonyl-11-phenyl-8-oxa-2,11-diazaspiro[5.6]dodecane
CID 131643845
(6R)-2-ethylsulfonyl-11-(3-fluoro-2-pyridinyl)-8-oxa-2,11-diazaspiro[5.6]dodecane
CID 97494739
2-(6-methylpyridazin-3-yl)-11-(pyridin-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane
CID 131640700
(6R)-2-methylsulfonyl-11-pyrazin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane
CID 97494819
(6R)-2-ethylsulfonyl-11-(pyridin-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane
CID 97494985
(5R)-7-(6-methylpyridazin-3-yl)-2-propyl-2,7-diazaspiro[4.5]decane
CID 97484147
4-[6-[4-(6-methylpyridazin-3-yl)piperazin-1-yl]pyridazin-3-yl]morpholine
CID 155981001
(5S)-9-(6-methylpyridazin-3-yl)-2-pyrimidin-2-yl-2,9-diazaspiro[4.5]decane
CID 97484053
2-ethylsulfonyl-11-(pyridin-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
CID 155855463
(4aS,8aS)-4a-(methoxymethyl)-6-(6-methylpyridazin-3-yl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 98810525
(6S)-2-(2-methoxyethyl)-8-(6-methylpyridazin-3-yl)-2,8-diazaspiro[5.5]undecan-3-one
CID 96580750

Frequently Asked Questions

What is the IUPAC name of (6S)-2-ethylsulfonyl-11-(6-methylpyridazin-3-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane?
The IUPAC name of (6S)-2-ethylsulfonyl-11-(6-methylpyridazin-3-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane (CID 97494848) is (6S)-2-ethylsulfonyl-11-(6-methylpyridazin-3-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane.
What is the SMILES notation for (6S)-2-ethylsulfonyl-11-(6-methylpyridazin-3-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane?
The canonical SMILES for (6S)-2-ethylsulfonyl-11-(6-methylpyridazin-3-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane is CCS(=O)(=O)N1CCC[C@@]2(COCCN(c3ccc(C)nn3)C2)C1.
What is the InChIKey of (6S)-2-ethylsulfonyl-11-(6-methylpyridazin-3-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane?
The InChIKey is MLMRLOACPPNRML-INIZCTEOSA-N. The full InChI is InChI=1S/C16H26N4O3S/c1-3-24(21,22)20-8-4-7-16(12-20)11-19(9-10-23-13-16)15-6-5-14(2)17-18-15/h5-6H,3-4,7-13H2,1-2H3/t16-/m0/s1.
What are the key properties of (6S)-2-ethylsulfonyl-11-(6-methylpyridazin-3-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane?
(6S)-2-ethylsulfonyl-11-(6-methylpyridazin-3-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane has a molecular weight of 354.48 g/mol, XLogP of 1.05, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-ethylsulfonyl-11-(6-methylpyridazin-3-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane is sourced from PubChem (CID 97494848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).