(7S)-7-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-5-thia-2-azaspiro[3.4]octane

C13H21N3O3S2 — CID 124810089

IUPAC(7S)-7-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-5-thia-2-azaspiro[3.4]octane
SMILESCO[C@@H]1CSC2(C1)CN(S(=O)(=O)c1c(C)nn(C)c1C)C2
InChIInChI=1S/C13H21N3O3S2/c1-9-12(10(2)15(3)14-9)21(17,18)16-7-13(8-16)5-11(19-4)6-20-13/h11H,5-8H2,1-4H3/t11-/m0/s1
InChIKeyMLJGBVROUSPCDL-NSHDSACASA-N
MW331.46 g/mol
LogP0.93
Rot. Bonds3

About (7S)-7-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-5-thia-2-azaspiro[3.4]octane

(7S)-7-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-5-thia-2-azaspiro[3.4]octane (PubChem CID 124810089) has the molecular formula C13H21N3O3S2 and a molecular weight of 331.46 g/mol. Its IUPAC name is (7S)-7-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-5-thia-2-azaspiro[3.4]octane.

Molecular Properties

Compound Name(7S)-7-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-5-thia-2-azaspiro[3.4]octane
PubChem CID124810089
Molecular FormulaC13H21N3O3S2
Molecular Weight331.46 g/mol
Exact Mass331.10
IUPAC Name(7S)-7-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-5-thia-2-azaspiro[3.4]octane
SMILESCO[C@@H]1CSC2(C1)CN(S(=O)(=O)c1c(C)nn(C)c1C)C2
InChIInChI=1S/C13H21N3O3S2/c1-9-12(10(2)15(3)14-9)21(17,18)16-7-13(8-16)5-11(19-4)6-20-13/h11H,5-8H2,1-4H3/t11-/m0/s1
InChIKeyMLJGBVROUSPCDL-NSHDSACASA-N
XLogP0.93
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (7S)-7-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-5-thia-2-azaspiro[3.4]octane?
The IUPAC name of (7S)-7-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-5-thia-2-azaspiro[3.4]octane (CID 124810089) is (7S)-7-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-5-thia-2-azaspiro[3.4]octane.
What is the SMILES notation for (7S)-7-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-5-thia-2-azaspiro[3.4]octane?
The canonical SMILES for (7S)-7-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-5-thia-2-azaspiro[3.4]octane is CO[C@@H]1CSC2(C1)CN(S(=O)(=O)c1c(C)nn(C)c1C)C2.
What is the InChIKey of (7S)-7-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-5-thia-2-azaspiro[3.4]octane?
The InChIKey is MLJGBVROUSPCDL-NSHDSACASA-N. The full InChI is InChI=1S/C13H21N3O3S2/c1-9-12(10(2)15(3)14-9)21(17,18)16-7-13(8-16)5-11(19-4)6-20-13/h11H,5-8H2,1-4H3/t11-/m0/s1.
What are the key properties of (7S)-7-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-5-thia-2-azaspiro[3.4]octane?
(7S)-7-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-5-thia-2-azaspiro[3.4]octane has a molecular weight of 331.46 g/mol, XLogP of 0.93, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-5-thia-2-azaspiro[3.4]octane is sourced from PubChem (CID 124810089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).