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

C14H23N3O3S2 — CID 124810455

IUPAC(7S)-7-ethoxy-2-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-5-thia-2-azaspiro[3.4]octane
SMILESCCO[C@@H]1CSC2(C1)CN(S(=O)(=O)c1c(C)nn(C)c1C)C2
InChIInChI=1S/C14H23N3O3S2/c1-5-20-12-6-14(21-7-12)8-17(9-14)22(18,19)13-10(2)15-16(4)11(13)3/h12H,5-9H2,1-4H3/t12-/m0/s1
InChIKeyOAGWPALPDHVVTK-LBPRGKRZSA-N
MW345.49 g/mol
LogP1.32
Rot. Bonds4

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

(7S)-7-ethoxy-2-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-5-thia-2-azaspiro[3.4]octane (PubChem CID 124810455) has the molecular formula C14H23N3O3S2 and a molecular weight of 345.49 g/mol. Its IUPAC name is (7S)-7-ethoxy-2-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-5-thia-2-azaspiro[3.4]octane.

Molecular Properties

Compound Name(7S)-7-ethoxy-2-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-5-thia-2-azaspiro[3.4]octane
PubChem CID124810455
Molecular FormulaC14H23N3O3S2
Molecular Weight345.49 g/mol
Exact Mass345.12
IUPAC Name(7S)-7-ethoxy-2-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-5-thia-2-azaspiro[3.4]octane
SMILESCCO[C@@H]1CSC2(C1)CN(S(=O)(=O)c1c(C)nn(C)c1C)C2
InChIInChI=1S/C14H23N3O3S2/c1-5-20-12-6-14(21-7-12)8-17(9-14)22(18,19)13-10(2)15-16(4)11(13)3/h12H,5-9H2,1-4H3/t12-/m0/s1
InChIKeyOAGWPALPDHVVTK-LBPRGKRZSA-N
XLogP1.32
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (7S)-7-ethoxy-2-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-5-thia-2-azaspiro[3.4]octane?
The IUPAC name of (7S)-7-ethoxy-2-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-5-thia-2-azaspiro[3.4]octane (CID 124810455) is (7S)-7-ethoxy-2-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-5-thia-2-azaspiro[3.4]octane.
What is the SMILES notation for (7S)-7-ethoxy-2-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-5-thia-2-azaspiro[3.4]octane?
The canonical SMILES for (7S)-7-ethoxy-2-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-5-thia-2-azaspiro[3.4]octane is CCO[C@@H]1CSC2(C1)CN(S(=O)(=O)c1c(C)nn(C)c1C)C2.
What is the InChIKey of (7S)-7-ethoxy-2-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-5-thia-2-azaspiro[3.4]octane?
The InChIKey is OAGWPALPDHVVTK-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H23N3O3S2/c1-5-20-12-6-14(21-7-12)8-17(9-14)22(18,19)13-10(2)15-16(4)11(13)3/h12H,5-9H2,1-4H3/t12-/m0/s1.
What are the key properties of (7S)-7-ethoxy-2-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-5-thia-2-azaspiro[3.4]octane?
(7S)-7-ethoxy-2-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-5-thia-2-azaspiro[3.4]octane has a molecular weight of 345.49 g/mol, XLogP of 1.32, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-ethoxy-2-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-5-thia-2-azaspiro[3.4]octane is sourced from PubChem (CID 124810455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).