(7S)-7-ethoxy-2-(4-methoxyphenyl)sulfonyl-5-thia-2-azaspiro[3.4]octane

C15H21NO4S2 — CID 124797789

IUPAC(7S)-7-ethoxy-2-(4-methoxyphenyl)sulfonyl-5-thia-2-azaspiro[3.4]octane
SMILESCCO[C@@H]1CSC2(C1)CN(S(=O)(=O)c1ccc(OC)cc1)C2
InChIInChI=1S/C15H21NO4S2/c1-3-20-13-8-15(21-9-13)10-16(11-15)22(17,18)14-6-4-12(19-2)5-7-14/h4-7,13H,3,8-11H2,1-2H3/t13-/m0/s1
InChIKeyGUVVVIGJXLJJFR-ZDUSSCGKSA-N
MW343.47 g/mol
LogP1.98
Rot. Bonds5

About (7S)-7-ethoxy-2-(4-methoxyphenyl)sulfonyl-5-thia-2-azaspiro[3.4]octane

(7S)-7-ethoxy-2-(4-methoxyphenyl)sulfonyl-5-thia-2-azaspiro[3.4]octane (PubChem CID 124797789) has the molecular formula C15H21NO4S2 and a molecular weight of 343.47 g/mol. Its IUPAC name is (7S)-7-ethoxy-2-(4-methoxyphenyl)sulfonyl-5-thia-2-azaspiro[3.4]octane.

Molecular Properties

Compound Name(7S)-7-ethoxy-2-(4-methoxyphenyl)sulfonyl-5-thia-2-azaspiro[3.4]octane
PubChem CID124797789
Molecular FormulaC15H21NO4S2
Molecular Weight343.47 g/mol
Exact Mass343.09
IUPAC Name(7S)-7-ethoxy-2-(4-methoxyphenyl)sulfonyl-5-thia-2-azaspiro[3.4]octane
SMILESCCO[C@@H]1CSC2(C1)CN(S(=O)(=O)c1ccc(OC)cc1)C2
InChIInChI=1S/C15H21NO4S2/c1-3-20-13-8-15(21-9-13)10-16(11-15)22(17,18)14-6-4-12(19-2)5-7-14/h4-7,13H,3,8-11H2,1-2H3/t13-/m0/s1
InChIKeyGUVVVIGJXLJJFR-ZDUSSCGKSA-N
XLogP1.98
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (7S)-7-ethoxy-2-(4-methoxyphenyl)sulfonyl-5-thia-2-azaspiro[3.4]octane?
The IUPAC name of (7S)-7-ethoxy-2-(4-methoxyphenyl)sulfonyl-5-thia-2-azaspiro[3.4]octane (CID 124797789) is (7S)-7-ethoxy-2-(4-methoxyphenyl)sulfonyl-5-thia-2-azaspiro[3.4]octane.
What is the SMILES notation for (7S)-7-ethoxy-2-(4-methoxyphenyl)sulfonyl-5-thia-2-azaspiro[3.4]octane?
The canonical SMILES for (7S)-7-ethoxy-2-(4-methoxyphenyl)sulfonyl-5-thia-2-azaspiro[3.4]octane is CCO[C@@H]1CSC2(C1)CN(S(=O)(=O)c1ccc(OC)cc1)C2.
What is the InChIKey of (7S)-7-ethoxy-2-(4-methoxyphenyl)sulfonyl-5-thia-2-azaspiro[3.4]octane?
The InChIKey is GUVVVIGJXLJJFR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H21NO4S2/c1-3-20-13-8-15(21-9-13)10-16(11-15)22(17,18)14-6-4-12(19-2)5-7-14/h4-7,13H,3,8-11H2,1-2H3/t13-/m0/s1.
What are the key properties of (7S)-7-ethoxy-2-(4-methoxyphenyl)sulfonyl-5-thia-2-azaspiro[3.4]octane?
(7S)-7-ethoxy-2-(4-methoxyphenyl)sulfonyl-5-thia-2-azaspiro[3.4]octane has a molecular weight of 343.47 g/mol, XLogP of 1.98, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-ethoxy-2-(4-methoxyphenyl)sulfonyl-5-thia-2-azaspiro[3.4]octane is sourced from PubChem (CID 124797789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).