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

C14H20N6O3S — CID 118766230

IUPAC(1S,9S)-11-(2-ethyl-5-methylpyrazol-3-yl)sulfonyl-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene
SMILESCCn1nc(C)cc1S(=O)(=O)N1CC[C@H]2[C@H](C1)OCc1cnnn12
InChIInChI=1S/C14H20N6O3S/c1-3-19-14(6-10(2)16-19)24(21,22)18-5-4-12-13(8-18)23-9-11-7-15-17-20(11)12/h6-7,12-13H,3-5,8-9H2,1-2H3/t12-,13-/m0/s1
InChIKeyYJZAFDINEONTKQ-STQMWFEESA-N
MW352.42 g/mol
LogP0.34
Rot. Bonds3

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

(1S,9S)-11-(2-ethyl-5-methylpyrazol-3-yl)sulfonyl-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene (PubChem CID 118766230) has the molecular formula C14H20N6O3S and a molecular weight of 352.42 g/mol. Its IUPAC name is (1S,9S)-11-(2-ethyl-5-methylpyrazol-3-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-5-methylpyrazol-3-yl)sulfonyl-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene
PubChem CID118766230
Molecular FormulaC14H20N6O3S
Molecular Weight352.42 g/mol
Exact Mass352.13
IUPAC Name(1S,9S)-11-(2-ethyl-5-methylpyrazol-3-yl)sulfonyl-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene
SMILESCCn1nc(C)cc1S(=O)(=O)N1CC[C@H]2[C@H](C1)OCc1cnnn12
InChIInChI=1S/C14H20N6O3S/c1-3-19-14(6-10(2)16-19)24(21,22)18-5-4-12-13(8-18)23-9-11-7-15-17-20(11)12/h6-7,12-13H,3-5,8-9H2,1-2H3/t12-,13-/m0/s1
InChIKeyYJZAFDINEONTKQ-STQMWFEESA-N
XLogP0.34
TPSA95.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 50.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (1S,9S)-11-(2-ethyl-5-methylpyrazol-3-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-5-methylpyrazol-3-yl)sulfonyl-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene (CID 118766230) is (1S,9S)-11-(2-ethyl-5-methylpyrazol-3-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-5-methylpyrazol-3-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-5-methylpyrazol-3-yl)sulfonyl-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene is CCn1nc(C)cc1S(=O)(=O)N1CC[C@H]2[C@H](C1)OCc1cnnn12.
What is the InChIKey of (1S,9S)-11-(2-ethyl-5-methylpyrazol-3-yl)sulfonyl-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene?
The InChIKey is YJZAFDINEONTKQ-STQMWFEESA-N. The full InChI is InChI=1S/C14H20N6O3S/c1-3-19-14(6-10(2)16-19)24(21,22)18-5-4-12-13(8-18)23-9-11-7-15-17-20(11)12/h6-7,12-13H,3-5,8-9H2,1-2H3/t12-,13-/m0/s1.
What are the key properties of (1S,9S)-11-(2-ethyl-5-methylpyrazol-3-yl)sulfonyl-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene?
(1S,9S)-11-(2-ethyl-5-methylpyrazol-3-yl)sulfonyl-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene has a molecular weight of 352.42 g/mol, XLogP of 0.34, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S)-11-(2-ethyl-5-methylpyrazol-3-yl)sulfonyl-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene is sourced from PubChem (CID 118766230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).