2-[(E)-2-tert-butylsulfonylethenyl]-7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene

C18H22ClNO3S — CID 88615919

IUPAC2-[(E)-2-tert-butylsulfonylethenyl]-7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene
SMILESCN1CCc2c(Cl)ccc3oc(/C=C/S(=O)(=O)C(C)(C)C)c(c23)C1
InChIInChI=1S/C18H22ClNO3S/c1-18(2,3)24(21,22)10-8-15-13-11-20(4)9-7-12-14(19)5-6-16(23-15)17(12)13/h5-6,8,10H,7,9,11H2,1-4H3/b10-8+
InChIKeyROIBTGRWCRHAFJ-CSKARUKUSA-N
MW367.90 g/mol
LogP4.26
Rot. Bonds2

About 2-[(E)-2-tert-butylsulfonylethenyl]-7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene

2-[(E)-2-tert-butylsulfonylethenyl]-7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene (PubChem CID 88615919) has the molecular formula C18H22ClNO3S and a molecular weight of 367.90 g/mol. Its IUPAC name is 2-[(E)-2-tert-butylsulfonylethenyl]-7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene.

Molecular Properties

Compound Name2-[(E)-2-tert-butylsulfonylethenyl]-7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene
PubChem CID88615919
Molecular FormulaC18H22ClNO3S
Molecular Weight367.90 g/mol
Exact Mass367.10
IUPAC Name2-[(E)-2-tert-butylsulfonylethenyl]-7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene
SMILESCN1CCc2c(Cl)ccc3oc(/C=C/S(=O)(=O)C(C)(C)C)c(c23)C1
InChIInChI=1S/C18H22ClNO3S/c1-18(2,3)24(21,22)10-8-15-13-11-20(4)9-7-12-14(19)5-6-16(23-15)17(12)13/h5-6,8,10H,7,9,11H2,1-4H3/b10-8+
InChIKeyROIBTGRWCRHAFJ-CSKARUKUSA-N
XLogP4.26
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.90
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-tert-butylsulfonylethenyl]-7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene?
The IUPAC name of 2-[(E)-2-tert-butylsulfonylethenyl]-7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene (CID 88615919) is 2-[(E)-2-tert-butylsulfonylethenyl]-7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene.
What is the SMILES notation for 2-[(E)-2-tert-butylsulfonylethenyl]-7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene?
The canonical SMILES for 2-[(E)-2-tert-butylsulfonylethenyl]-7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene is CN1CCc2c(Cl)ccc3oc(/C=C/S(=O)(=O)C(C)(C)C)c(c23)C1.
What is the InChIKey of 2-[(E)-2-tert-butylsulfonylethenyl]-7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene?
The InChIKey is ROIBTGRWCRHAFJ-CSKARUKUSA-N. The full InChI is InChI=1S/C18H22ClNO3S/c1-18(2,3)24(21,22)10-8-15-13-11-20(4)9-7-12-14(19)5-6-16(23-15)17(12)13/h5-6,8,10H,7,9,11H2,1-4H3/b10-8+.
What are the key properties of 2-[(E)-2-tert-butylsulfonylethenyl]-7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene?
2-[(E)-2-tert-butylsulfonylethenyl]-7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene has a molecular weight of 367.90 g/mol, XLogP of 4.26, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-tert-butylsulfonylethenyl]-7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene is sourced from PubChem (CID 88615919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).