(3S)-8-ethylsulfonyl-3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decane

C15H29N3O3S — CID 97372156

IUPAC(3S)-8-ethylsulfonyl-3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decane
SMILESCCS(=O)(=O)N1CCC2(CC1)C[C@H](N1CCN(C)CC1)CO2
InChIInChI=1S/C15H29N3O3S/c1-3-22(19,20)18-6-4-15(5-7-18)12-14(13-21-15)17-10-8-16(2)9-11-17/h14H,3-13H2,1-2H3/t14-/m0/s1
InChIKeyKSRZSOFRJXBRSU-AWEZNQCLSA-N
MW331.48 g/mol
LogP0.21
Rot. Bonds3

About (3S)-8-ethylsulfonyl-3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decane

(3S)-8-ethylsulfonyl-3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decane (PubChem CID 97372156) has the molecular formula C15H29N3O3S and a molecular weight of 331.48 g/mol. Its IUPAC name is (3S)-8-ethylsulfonyl-3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decane.

Molecular Properties

Compound Name(3S)-8-ethylsulfonyl-3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decane
PubChem CID97372156
Molecular FormulaC15H29N3O3S
Molecular Weight331.48 g/mol
Exact Mass331.19
IUPAC Name(3S)-8-ethylsulfonyl-3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decane
SMILESCCS(=O)(=O)N1CCC2(CC1)C[C@H](N1CCN(C)CC1)CO2
InChIInChI=1S/C15H29N3O3S/c1-3-22(19,20)18-6-4-15(5-7-18)12-14(13-21-15)17-10-8-16(2)9-11-17/h14H,3-13H2,1-2H3/t14-/m0/s1
InChIKeyKSRZSOFRJXBRSU-AWEZNQCLSA-N
XLogP0.21
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.48
LogP ≤ 50.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-8-ethylsulfonyl-3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decane?
The IUPAC name of (3S)-8-ethylsulfonyl-3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decane (CID 97372156) is (3S)-8-ethylsulfonyl-3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decane.
What is the SMILES notation for (3S)-8-ethylsulfonyl-3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decane?
The canonical SMILES for (3S)-8-ethylsulfonyl-3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decane is CCS(=O)(=O)N1CCC2(CC1)C[C@H](N1CCN(C)CC1)CO2.
What is the InChIKey of (3S)-8-ethylsulfonyl-3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decane?
The InChIKey is KSRZSOFRJXBRSU-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H29N3O3S/c1-3-22(19,20)18-6-4-15(5-7-18)12-14(13-21-15)17-10-8-16(2)9-11-17/h14H,3-13H2,1-2H3/t14-/m0/s1.
What are the key properties of (3S)-8-ethylsulfonyl-3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decane?
(3S)-8-ethylsulfonyl-3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decane has a molecular weight of 331.48 g/mol, XLogP of 0.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-8-ethylsulfonyl-3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decane is sourced from PubChem (CID 97372156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).