N-[[(1S,5S,6R,7R)-3-[2-(4-fluorophenoxy)ethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]ethanesulfonamide

C19H27FN2O4S — CID 155491425

IUPACN-[[(1S,5S,6R,7R)-3-[2-(4-fluorophenoxy)ethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]ethanesulfonamide
SMILESCCS(=O)(=O)NC[C@H]1[C@H]2CN(CCOc3ccc(F)cc3)C[C@]23CC[C@H]1O3
InChIInChI=1S/C19H27FN2O4S/c1-2-27(23,24)21-11-16-17-12-22(13-19(17)8-7-18(16)26-19)9-10-25-15-5-3-14(20)4-6-15/h3-6,16-18,21H,2,7-13H2,1H3/t16-,17+,18+,19+/m0/s1
InChIKeyVFFGRMQPTVGFLW-WJFTUGDTSA-N
MW398.50 g/mol
LogP1.62
Rot. Bonds8

About N-[[(1S,5S,6R,7R)-3-[2-(4-fluorophenoxy)ethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]ethanesulfonamide

N-[[(1S,5S,6R,7R)-3-[2-(4-fluorophenoxy)ethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]ethanesulfonamide (PubChem CID 155491425) has the molecular formula C19H27FN2O4S and a molecular weight of 398.50 g/mol. Its IUPAC name is N-[[(1S,5S,6R,7R)-3-[2-(4-fluorophenoxy)ethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[[(1S,5S,6R,7R)-3-[2-(4-fluorophenoxy)ethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]ethanesulfonamide
PubChem CID155491425
Molecular FormulaC19H27FN2O4S
Molecular Weight398.50 g/mol
Exact Mass398.17
IUPAC NameN-[[(1S,5S,6R,7R)-3-[2-(4-fluorophenoxy)ethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]ethanesulfonamide
SMILESCCS(=O)(=O)NC[C@H]1[C@H]2CN(CCOc3ccc(F)cc3)C[C@]23CC[C@H]1O3
InChIInChI=1S/C19H27FN2O4S/c1-2-27(23,24)21-11-16-17-12-22(13-19(17)8-7-18(16)26-19)9-10-25-15-5-3-14(20)4-6-15/h3-6,16-18,21H,2,7-13H2,1H3/t16-,17+,18+,19+/m0/s1
InChIKeyVFFGRMQPTVGFLW-WJFTUGDTSA-N
XLogP1.62
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[[(1S,5S,6R,7R)-3-[2-(4-fluorophenoxy)ethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]ethanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(1S,5S,6R,7R)-3-[2-(4-fluorophenoxy)ethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]ethanesulfonamide?
The IUPAC name of N-[[(1S,5S,6R,7R)-3-[2-(4-fluorophenoxy)ethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]ethanesulfonamide (CID 155491425) is N-[[(1S,5S,6R,7R)-3-[2-(4-fluorophenoxy)ethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]ethanesulfonamide.
What is the SMILES notation for N-[[(1S,5S,6R,7R)-3-[2-(4-fluorophenoxy)ethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]ethanesulfonamide?
The canonical SMILES for N-[[(1S,5S,6R,7R)-3-[2-(4-fluorophenoxy)ethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]ethanesulfonamide is CCS(=O)(=O)NC[C@H]1[C@H]2CN(CCOc3ccc(F)cc3)C[C@]23CC[C@H]1O3.
What is the InChIKey of N-[[(1S,5S,6R,7R)-3-[2-(4-fluorophenoxy)ethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]ethanesulfonamide?
The InChIKey is VFFGRMQPTVGFLW-WJFTUGDTSA-N. The full InChI is InChI=1S/C19H27FN2O4S/c1-2-27(23,24)21-11-16-17-12-22(13-19(17)8-7-18(16)26-19)9-10-25-15-5-3-14(20)4-6-15/h3-6,16-18,21H,2,7-13H2,1H3/t16-,17+,18+,19+/m0/s1.
What are the key properties of N-[[(1S,5S,6R,7R)-3-[2-(4-fluorophenoxy)ethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]ethanesulfonamide?
N-[[(1S,5S,6R,7R)-3-[2-(4-fluorophenoxy)ethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]ethanesulfonamide has a molecular weight of 398.50 g/mol, XLogP of 1.62, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,5S,6R,7R)-3-[2-(4-fluorophenoxy)ethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]ethanesulfonamide is sourced from PubChem (CID 155491425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).