(2R,6S)-4-[2-ethylsulfonyl-4-(4-methylphenyl)sulfonyl-1,3-thiazol-5-yl]-2,6-dimethylmorpholine

C18H24N2O5S3 — CID 26874254

IUPAC(2R,6S)-4-[2-ethylsulfonyl-4-(4-methylphenyl)sulfonyl-1,3-thiazol-5-yl]-2,6-dimethylmorpholine
SMILESCCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(N2C[C@@H](C)O[C@@H](C)C2)s1
InChIInChI=1S/C18H24N2O5S3/c1-5-27(21,22)18-19-16(28(23,24)15-8-6-12(2)7-9-15)17(26-18)20-10-13(3)25-14(4)11-20/h6-9,13-14H,5,10-11H2,1-4H3/t13-,14+
InChIKeyNXXZBCDIJZJWGE-OKILXGFUSA-N
MW444.60 g/mol
LogP2.69
Rot. Bonds5

About (2R,6S)-4-[2-ethylsulfonyl-4-(4-methylphenyl)sulfonyl-1,3-thiazol-5-yl]-2,6-dimethylmorpholine

(2R,6S)-4-[2-ethylsulfonyl-4-(4-methylphenyl)sulfonyl-1,3-thiazol-5-yl]-2,6-dimethylmorpholine (PubChem CID 26874254) has the molecular formula C18H24N2O5S3 and a molecular weight of 444.60 g/mol. Its IUPAC name is (2R,6S)-4-[2-ethylsulfonyl-4-(4-methylphenyl)sulfonyl-1,3-thiazol-5-yl]-2,6-dimethylmorpholine.

Molecular Properties

Compound Name(2R,6S)-4-[2-ethylsulfonyl-4-(4-methylphenyl)sulfonyl-1,3-thiazol-5-yl]-2,6-dimethylmorpholine
PubChem CID26874254
Molecular FormulaC18H24N2O5S3
Molecular Weight444.60 g/mol
Exact Mass444.08
IUPAC Name(2R,6S)-4-[2-ethylsulfonyl-4-(4-methylphenyl)sulfonyl-1,3-thiazol-5-yl]-2,6-dimethylmorpholine
SMILESCCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(N2C[C@@H](C)O[C@@H](C)C2)s1
InChIInChI=1S/C18H24N2O5S3/c1-5-27(21,22)18-19-16(28(23,24)15-8-6-12(2)7-9-15)17(26-18)20-10-13(3)25-14(4)11-20/h6-9,13-14H,5,10-11H2,1-4H3/t13-,14+
InChIKeyNXXZBCDIJZJWGE-OKILXGFUSA-N
XLogP2.69
TPSA93.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.60
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2R,6S)-4-[2-ethylsulfonyl-4-(4-methylphenyl)sulfonyl-1,3-thiazol-5-yl]-2,6-dimethylmorpholine?
The IUPAC name of (2R,6S)-4-[2-ethylsulfonyl-4-(4-methylphenyl)sulfonyl-1,3-thiazol-5-yl]-2,6-dimethylmorpholine (CID 26874254) is (2R,6S)-4-[2-ethylsulfonyl-4-(4-methylphenyl)sulfonyl-1,3-thiazol-5-yl]-2,6-dimethylmorpholine.
What is the SMILES notation for (2R,6S)-4-[2-ethylsulfonyl-4-(4-methylphenyl)sulfonyl-1,3-thiazol-5-yl]-2,6-dimethylmorpholine?
The canonical SMILES for (2R,6S)-4-[2-ethylsulfonyl-4-(4-methylphenyl)sulfonyl-1,3-thiazol-5-yl]-2,6-dimethylmorpholine is CCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(N2C[C@@H](C)O[C@@H](C)C2)s1.
What is the InChIKey of (2R,6S)-4-[2-ethylsulfonyl-4-(4-methylphenyl)sulfonyl-1,3-thiazol-5-yl]-2,6-dimethylmorpholine?
The InChIKey is NXXZBCDIJZJWGE-OKILXGFUSA-N. The full InChI is InChI=1S/C18H24N2O5S3/c1-5-27(21,22)18-19-16(28(23,24)15-8-6-12(2)7-9-15)17(26-18)20-10-13(3)25-14(4)11-20/h6-9,13-14H,5,10-11H2,1-4H3/t13-,14+.
What are the key properties of (2R,6S)-4-[2-ethylsulfonyl-4-(4-methylphenyl)sulfonyl-1,3-thiazol-5-yl]-2,6-dimethylmorpholine?
(2R,6S)-4-[2-ethylsulfonyl-4-(4-methylphenyl)sulfonyl-1,3-thiazol-5-yl]-2,6-dimethylmorpholine has a molecular weight of 444.60 g/mol, XLogP of 2.69, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-4-[2-ethylsulfonyl-4-(4-methylphenyl)sulfonyl-1,3-thiazol-5-yl]-2,6-dimethylmorpholine is sourced from PubChem (CID 26874254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).