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

C13H17ClN6O3S — CID 118792837

IUPAC(1S,9S)-11-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene
SMILESCc1nn(C)c(Cl)c1S(=O)(=O)N1CC[C@H]2[C@H](C1)OCc1cnnn12
InChIInChI=1S/C13H17ClN6O3S/c1-8-12(13(14)18(2)16-8)24(21,22)19-4-3-10-11(6-19)23-7-9-5-15-17-20(9)10/h5,10-11H,3-4,6-7H2,1-2H3/t10-,11-/m0/s1
InChIKeyWQZBAVMMVIBWCN-QWRGUYRKSA-N
MW372.84 g/mol
LogP0.51
Rot. Bonds2

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

(1S,9S)-11-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene (PubChem CID 118792837) has the molecular formula C13H17ClN6O3S and a molecular weight of 372.84 g/mol. Its IUPAC name is (1S,9S)-11-(5-chloro-1,3-dimethylpyrazol-4-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-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene
PubChem CID118792837
Molecular FormulaC13H17ClN6O3S
Molecular Weight372.84 g/mol
Exact Mass372.08
IUPAC Name(1S,9S)-11-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene
SMILESCc1nn(C)c(Cl)c1S(=O)(=O)N1CC[C@H]2[C@H](C1)OCc1cnnn12
InChIInChI=1S/C13H17ClN6O3S/c1-8-12(13(14)18(2)16-8)24(21,22)19-4-3-10-11(6-19)23-7-9-5-15-17-20(9)10/h5,10-11H,3-4,6-7H2,1-2H3/t10-,11-/m0/s1
InChIKeyWQZBAVMMVIBWCN-QWRGUYRKSA-N
XLogP0.51
TPSA95.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.84
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (1S,9S)-11-(5-chloro-1,3-dimethylpyrazol-4-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-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene (CID 118792837) is (1S,9S)-11-(5-chloro-1,3-dimethylpyrazol-4-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-(5-chloro-1,3-dimethylpyrazol-4-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-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene is Cc1nn(C)c(Cl)c1S(=O)(=O)N1CC[C@H]2[C@H](C1)OCc1cnnn12.
What is the InChIKey of (1S,9S)-11-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene?
The InChIKey is WQZBAVMMVIBWCN-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H17ClN6O3S/c1-8-12(13(14)18(2)16-8)24(21,22)19-4-3-10-11(6-19)23-7-9-5-15-17-20(9)10/h5,10-11H,3-4,6-7H2,1-2H3/t10-,11-/m0/s1.
What are the key properties of (1S,9S)-11-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene?
(1S,9S)-11-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene has a molecular weight of 372.84 g/mol, XLogP of 0.51, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S)-11-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene is sourced from PubChem (CID 118792837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).