(1S,9S)-11-[(2-ethyl-1H-imidazol-5-yl)sulfonyl]-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene

C13H18N6O3S — CID 118769637

IUPAC(1S,9S)-11-[(2-ethyl-1H-imidazol-5-yl)sulfonyl]-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene
SMILESCCc1ncc(S(=O)(=O)N2CC[C@H]3[C@H](C2)OCc2cnnn23)[nH]1
InChIInChI=1S/C13H18N6O3S/c1-2-12-14-6-13(16-12)23(20,21)18-4-3-10-11(7-18)22-8-9-5-15-17-19(9)10/h5-6,10-11H,2-4,7-8H2,1H3,(H,14,16)/t10-,11-/m0/s1
InChIKeyJUVYKZHHQXFVOL-QWRGUYRKSA-N
MW338.39 g/mol
LogP0.10
Rot. Bonds3

About (1S,9S)-11-[(2-ethyl-1H-imidazol-5-yl)sulfonyl]-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene

(1S,9S)-11-[(2-ethyl-1H-imidazol-5-yl)sulfonyl]-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene (PubChem CID 118769637) has the molecular formula C13H18N6O3S and a molecular weight of 338.39 g/mol. Its IUPAC name is (1S,9S)-11-[(2-ethyl-1H-imidazol-5-yl)sulfonyl]-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene.

Molecular Properties

Compound Name(1S,9S)-11-[(2-ethyl-1H-imidazol-5-yl)sulfonyl]-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene
PubChem CID118769637
Molecular FormulaC13H18N6O3S
Molecular Weight338.39 g/mol
Exact Mass338.12
IUPAC Name(1S,9S)-11-[(2-ethyl-1H-imidazol-5-yl)sulfonyl]-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene
SMILESCCc1ncc(S(=O)(=O)N2CC[C@H]3[C@H](C2)OCc2cnnn23)[nH]1
InChIInChI=1S/C13H18N6O3S/c1-2-12-14-6-13(16-12)23(20,21)18-4-3-10-11(7-18)22-8-9-5-15-17-19(9)10/h5-6,10-11H,2-4,7-8H2,1H3,(H,14,16)/t10-,11-/m0/s1
InChIKeyJUVYKZHHQXFVOL-QWRGUYRKSA-N
XLogP0.10
TPSA106.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1S,9S)-11-[(2-ethyl-1H-imidazol-5-yl)sulfonyl]-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene?
The IUPAC name of (1S,9S)-11-[(2-ethyl-1H-imidazol-5-yl)sulfonyl]-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene (CID 118769637) is (1S,9S)-11-[(2-ethyl-1H-imidazol-5-yl)sulfonyl]-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene.
What is the SMILES notation for (1S,9S)-11-[(2-ethyl-1H-imidazol-5-yl)sulfonyl]-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene?
The canonical SMILES for (1S,9S)-11-[(2-ethyl-1H-imidazol-5-yl)sulfonyl]-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene is CCc1ncc(S(=O)(=O)N2CC[C@H]3[C@H](C2)OCc2cnnn23)[nH]1.
What is the InChIKey of (1S,9S)-11-[(2-ethyl-1H-imidazol-5-yl)sulfonyl]-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene?
The InChIKey is JUVYKZHHQXFVOL-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H18N6O3S/c1-2-12-14-6-13(16-12)23(20,21)18-4-3-10-11(7-18)22-8-9-5-15-17-19(9)10/h5-6,10-11H,2-4,7-8H2,1H3,(H,14,16)/t10-,11-/m0/s1.
What are the key properties of (1S,9S)-11-[(2-ethyl-1H-imidazol-5-yl)sulfonyl]-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene?
(1S,9S)-11-[(2-ethyl-1H-imidazol-5-yl)sulfonyl]-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene has a molecular weight of 338.39 g/mol, XLogP of 0.10, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S)-11-[(2-ethyl-1H-imidazol-5-yl)sulfonyl]-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene is sourced from PubChem (CID 118769637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).