1'-ethylsulfonyl-5-hydroxyspiro[4-oxa-8,10-diaza-5-boratricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-3,4'-piperidine]

C14H18BN3O4S — CID 156713759

IUPAC1'-ethylsulfonyl-5-hydroxyspiro[4-oxa-8,10-diaza-5-boratricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-3,4'-piperidine]
SMILESCCS(=O)(=O)N1CCC2(CC1)OB(O)c1cnc3[nH]ccc3c12
InChIInChI=1S/C14H18BN3O4S/c1-2-23(20,21)18-7-4-14(5-8-18)12-10-3-6-16-13(10)17-9-11(12)15(19)22-14/h3,6,9,19H,2,4-5,7-8H2,1H3,(H,16,17)
InChIKeyXIINUDNVAHBXGF-UHFFFAOYSA-N
MW335.19 g/mol
LogP-0.08
Rot. Bonds2

About 1'-ethylsulfonyl-5-hydroxyspiro[4-oxa-8,10-diaza-5-boratricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-3,4'-piperidine]

1'-ethylsulfonyl-5-hydroxyspiro[4-oxa-8,10-diaza-5-boratricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-3,4'-piperidine] (PubChem CID 156713759) has the molecular formula C14H18BN3O4S and a molecular weight of 335.19 g/mol. Its IUPAC name is 1'-ethylsulfonyl-5-hydroxyspiro[4-oxa-8,10-diaza-5-boratricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-3,4'-piperidine].

Molecular Properties

Compound Name1'-ethylsulfonyl-5-hydroxyspiro[4-oxa-8,10-diaza-5-boratricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-3,4'-piperidine]
PubChem CID156713759
Molecular FormulaC14H18BN3O4S
Molecular Weight335.19 g/mol
Exact Mass335.11
IUPAC Name1'-ethylsulfonyl-5-hydroxyspiro[4-oxa-8,10-diaza-5-boratricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-3,4'-piperidine]
SMILESCCS(=O)(=O)N1CCC2(CC1)OB(O)c1cnc3[nH]ccc3c12
InChIInChI=1S/C14H18BN3O4S/c1-2-23(20,21)18-7-4-14(5-8-18)12-10-3-6-16-13(10)17-9-11(12)15(19)22-14/h3,6,9,19H,2,4-5,7-8H2,1H3,(H,16,17)
InChIKeyXIINUDNVAHBXGF-UHFFFAOYSA-N
XLogP-0.08
TPSA95.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.19
LogP ≤ 5-0.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 1'-ethylsulfonyl-5-hydroxyspiro[4-oxa-8,10-diaza-5-boratricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-3,4'-piperidine] with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1'-ethylsulfonyl-5-hydroxyspiro[4-oxa-8,10-diaza-5-boratricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-3,4'-piperidine]?
The IUPAC name of 1'-ethylsulfonyl-5-hydroxyspiro[4-oxa-8,10-diaza-5-boratricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-3,4'-piperidine] (CID 156713759) is 1'-ethylsulfonyl-5-hydroxyspiro[4-oxa-8,10-diaza-5-boratricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-3,4'-piperidine].
What is the SMILES notation for 1'-ethylsulfonyl-5-hydroxyspiro[4-oxa-8,10-diaza-5-boratricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-3,4'-piperidine]?
The canonical SMILES for 1'-ethylsulfonyl-5-hydroxyspiro[4-oxa-8,10-diaza-5-boratricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-3,4'-piperidine] is CCS(=O)(=O)N1CCC2(CC1)OB(O)c1cnc3[nH]ccc3c12.
What is the InChIKey of 1'-ethylsulfonyl-5-hydroxyspiro[4-oxa-8,10-diaza-5-boratricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-3,4'-piperidine]?
The InChIKey is XIINUDNVAHBXGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BN3O4S/c1-2-23(20,21)18-7-4-14(5-8-18)12-10-3-6-16-13(10)17-9-11(12)15(19)22-14/h3,6,9,19H,2,4-5,7-8H2,1H3,(H,16,17).
What are the key properties of 1'-ethylsulfonyl-5-hydroxyspiro[4-oxa-8,10-diaza-5-boratricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-3,4'-piperidine]?
1'-ethylsulfonyl-5-hydroxyspiro[4-oxa-8,10-diaza-5-boratricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-3,4'-piperidine] has a molecular weight of 335.19 g/mol, XLogP of -0.08, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-ethylsulfonyl-5-hydroxyspiro[4-oxa-8,10-diaza-5-boratricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-3,4'-piperidine] is sourced from PubChem (CID 156713759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).