(3R)-2-(2-methoxyethyl)-1'-methylsulfonylspiro[1,2-benzothiazole-3,3'-pyrrolidine] 1,1-dioxide

C14H20N2O5S2 — CID 97438635

IUPAC(3R)-2-(2-methoxyethyl)-1'-methylsulfonylspiro[1,2-benzothiazole-3,3'-pyrrolidine] 1,1-dioxide
SMILESCOCCN1[C@]2(CCN(S(C)(=O)=O)C2)c2ccccc2S1(=O)=O
InChIInChI=1S/C14H20N2O5S2/c1-21-10-9-16-14(7-8-15(11-14)22(2,17)18)12-5-3-4-6-13(12)23(16,19)20/h3-6H,7-11H2,1-2H3/t14-/m0/s1
InChIKeyQCMUVDUBCSBBOZ-AWEZNQCLSA-N
MW360.46 g/mol
LogP0.20
Rot. Bonds4

About (3R)-2-(2-methoxyethyl)-1'-methylsulfonylspiro[1,2-benzothiazole-3,3'-pyrrolidine] 1,1-dioxide

(3R)-2-(2-methoxyethyl)-1'-methylsulfonylspiro[1,2-benzothiazole-3,3'-pyrrolidine] 1,1-dioxide (PubChem CID 97438635) has the molecular formula C14H20N2O5S2 and a molecular weight of 360.46 g/mol. Its IUPAC name is (3R)-2-(2-methoxyethyl)-1'-methylsulfonylspiro[1,2-benzothiazole-3,3'-pyrrolidine] 1,1-dioxide.

Molecular Properties

Compound Name(3R)-2-(2-methoxyethyl)-1'-methylsulfonylspiro[1,2-benzothiazole-3,3'-pyrrolidine] 1,1-dioxide
PubChem CID97438635
Molecular FormulaC14H20N2O5S2
Molecular Weight360.46 g/mol
Exact Mass360.08
IUPAC Name(3R)-2-(2-methoxyethyl)-1'-methylsulfonylspiro[1,2-benzothiazole-3,3'-pyrrolidine] 1,1-dioxide
SMILESCOCCN1[C@]2(CCN(S(C)(=O)=O)C2)c2ccccc2S1(=O)=O
InChIInChI=1S/C14H20N2O5S2/c1-21-10-9-16-14(7-8-15(11-14)22(2,17)18)12-5-3-4-6-13(12)23(16,19)20/h3-6H,7-11H2,1-2H3/t14-/m0/s1
InChIKeyQCMUVDUBCSBBOZ-AWEZNQCLSA-N
XLogP0.20
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 50.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-2-(2-methoxyethyl)-1'-methylsulfonylspiro[1,2-benzothiazole-3,3'-pyrrolidine] 1,1-dioxide?
The IUPAC name of (3R)-2-(2-methoxyethyl)-1'-methylsulfonylspiro[1,2-benzothiazole-3,3'-pyrrolidine] 1,1-dioxide (CID 97438635) is (3R)-2-(2-methoxyethyl)-1'-methylsulfonylspiro[1,2-benzothiazole-3,3'-pyrrolidine] 1,1-dioxide.
What is the SMILES notation for (3R)-2-(2-methoxyethyl)-1'-methylsulfonylspiro[1,2-benzothiazole-3,3'-pyrrolidine] 1,1-dioxide?
The canonical SMILES for (3R)-2-(2-methoxyethyl)-1'-methylsulfonylspiro[1,2-benzothiazole-3,3'-pyrrolidine] 1,1-dioxide is COCCN1[C@]2(CCN(S(C)(=O)=O)C2)c2ccccc2S1(=O)=O.
What is the InChIKey of (3R)-2-(2-methoxyethyl)-1'-methylsulfonylspiro[1,2-benzothiazole-3,3'-pyrrolidine] 1,1-dioxide?
The InChIKey is QCMUVDUBCSBBOZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H20N2O5S2/c1-21-10-9-16-14(7-8-15(11-14)22(2,17)18)12-5-3-4-6-13(12)23(16,19)20/h3-6H,7-11H2,1-2H3/t14-/m0/s1.
What are the key properties of (3R)-2-(2-methoxyethyl)-1'-methylsulfonylspiro[1,2-benzothiazole-3,3'-pyrrolidine] 1,1-dioxide?
(3R)-2-(2-methoxyethyl)-1'-methylsulfonylspiro[1,2-benzothiazole-3,3'-pyrrolidine] 1,1-dioxide has a molecular weight of 360.46 g/mol, XLogP of 0.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-(2-methoxyethyl)-1'-methylsulfonylspiro[1,2-benzothiazole-3,3'-pyrrolidine] 1,1-dioxide is sourced from PubChem (CID 97438635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).