[5-(3-ethylsulfonylpropoxy)-6-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-14-yl]methanol

C20H25NO4S — CID 118619054

IUPAC[5-(3-ethylsulfonylpropoxy)-6-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-14-yl]methanol
SMILESCCS(=O)(=O)CCCOc1ccc2c(n1)CCCc1ccc(CO)cc1-2
InChIInChI=1S/C20H25NO4S/c1-2-26(23,24)12-4-11-25-20-10-9-17-18-13-15(14-22)7-8-16(18)5-3-6-19(17)21-20/h7-10,13,22H,2-6,11-12,14H2,1H3
InChIKeyBWPUHEYFPXZKLJ-UHFFFAOYSA-N
MW375.49 g/mol
LogP2.93
Rot. Bonds7

About [5-(3-ethylsulfonylpropoxy)-6-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-14-yl]methanol

[5-(3-ethylsulfonylpropoxy)-6-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-14-yl]methanol (PubChem CID 118619054) has the molecular formula C20H25NO4S and a molecular weight of 375.49 g/mol. Its IUPAC name is [5-(3-ethylsulfonylpropoxy)-6-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-14-yl]methanol.

Molecular Properties

Compound Name[5-(3-ethylsulfonylpropoxy)-6-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-14-yl]methanol
PubChem CID118619054
Molecular FormulaC20H25NO4S
Molecular Weight375.49 g/mol
Exact Mass375.15
IUPAC Name[5-(3-ethylsulfonylpropoxy)-6-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-14-yl]methanol
SMILESCCS(=O)(=O)CCCOc1ccc2c(n1)CCCc1ccc(CO)cc1-2
InChIInChI=1S/C20H25NO4S/c1-2-26(23,24)12-4-11-25-20-10-9-17-18-13-15(14-22)7-8-16(18)5-3-6-19(17)21-20/h7-10,13,22H,2-6,11-12,14H2,1H3
InChIKeyBWPUHEYFPXZKLJ-UHFFFAOYSA-N
XLogP2.93
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-(3-ethylsulfonylpropoxy)-6-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-14-yl]methanol?
The IUPAC name of [5-(3-ethylsulfonylpropoxy)-6-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-14-yl]methanol (CID 118619054) is [5-(3-ethylsulfonylpropoxy)-6-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-14-yl]methanol.
What is the SMILES notation for [5-(3-ethylsulfonylpropoxy)-6-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-14-yl]methanol?
The canonical SMILES for [5-(3-ethylsulfonylpropoxy)-6-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-14-yl]methanol is CCS(=O)(=O)CCCOc1ccc2c(n1)CCCc1ccc(CO)cc1-2.
What is the InChIKey of [5-(3-ethylsulfonylpropoxy)-6-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-14-yl]methanol?
The InChIKey is BWPUHEYFPXZKLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO4S/c1-2-26(23,24)12-4-11-25-20-10-9-17-18-13-15(14-22)7-8-16(18)5-3-6-19(17)21-20/h7-10,13,22H,2-6,11-12,14H2,1H3.
What are the key properties of [5-(3-ethylsulfonylpropoxy)-6-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-14-yl]methanol?
[5-(3-ethylsulfonylpropoxy)-6-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-14-yl]methanol has a molecular weight of 375.49 g/mol, XLogP of 2.93, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-ethylsulfonylpropoxy)-6-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-14-yl]methanol is sourced from PubChem (CID 118619054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).