(2S,6S)-2,6-dimethyl-4-[4-(4-methylphenyl)sulfonyl-2-methylsulfonyl-1,3-thiazol-5-yl]morpholine

C17H22N2O5S3 — CID 1295997

IUPAC(2S,6S)-2,6-dimethyl-4-[4-(4-methylphenyl)sulfonyl-2-methylsulfonyl-1,3-thiazol-5-yl]morpholine
SMILESCc1ccc(S(=O)(=O)c2nc(S(C)(=O)=O)sc2N2C[C@H](C)O[C@@H](C)C2)cc1
InChIInChI=1S/C17H22N2O5S3/c1-11-5-7-14(8-6-11)27(22,23)15-16(25-17(18-15)26(4,20)21)19-9-12(2)24-13(3)10-19/h5-8,12-13H,9-10H2,1-4H3/t12-,13-/m0/s1
InChIKeyGSFKZGRGBSOFGS-STQMWFEESA-N
MW430.57 g/mol
LogP2.30
Rot. Bonds4

About (2S,6S)-2,6-dimethyl-4-[4-(4-methylphenyl)sulfonyl-2-methylsulfonyl-1,3-thiazol-5-yl]morpholine

(2S,6S)-2,6-dimethyl-4-[4-(4-methylphenyl)sulfonyl-2-methylsulfonyl-1,3-thiazol-5-yl]morpholine (PubChem CID 1295997) has the molecular formula C17H22N2O5S3 and a molecular weight of 430.57 g/mol. Its IUPAC name is (2S,6S)-2,6-dimethyl-4-[4-(4-methylphenyl)sulfonyl-2-methylsulfonyl-1,3-thiazol-5-yl]morpholine.

Molecular Properties

Compound Name(2S,6S)-2,6-dimethyl-4-[4-(4-methylphenyl)sulfonyl-2-methylsulfonyl-1,3-thiazol-5-yl]morpholine
PubChem CID1295997
Molecular FormulaC17H22N2O5S3
Molecular Weight430.57 g/mol
Exact Mass430.07
IUPAC Name(2S,6S)-2,6-dimethyl-4-[4-(4-methylphenyl)sulfonyl-2-methylsulfonyl-1,3-thiazol-5-yl]morpholine
SMILESCc1ccc(S(=O)(=O)c2nc(S(C)(=O)=O)sc2N2C[C@H](C)O[C@@H](C)C2)cc1
InChIInChI=1S/C17H22N2O5S3/c1-11-5-7-14(8-6-11)27(22,23)15-16(25-17(18-15)26(4,20)21)19-9-12(2)24-13(3)10-19/h5-8,12-13H,9-10H2,1-4H3/t12-,13-/m0/s1
InChIKeyGSFKZGRGBSOFGS-STQMWFEESA-N
XLogP2.30
TPSA93.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.57
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S,6S)-2,6-dimethyl-4-[4-(4-methylphenyl)sulfonyl-2-methylsulfonyl-1,3-thiazol-5-yl]morpholine?
The IUPAC name of (2S,6S)-2,6-dimethyl-4-[4-(4-methylphenyl)sulfonyl-2-methylsulfonyl-1,3-thiazol-5-yl]morpholine (CID 1295997) is (2S,6S)-2,6-dimethyl-4-[4-(4-methylphenyl)sulfonyl-2-methylsulfonyl-1,3-thiazol-5-yl]morpholine.
What is the SMILES notation for (2S,6S)-2,6-dimethyl-4-[4-(4-methylphenyl)sulfonyl-2-methylsulfonyl-1,3-thiazol-5-yl]morpholine?
The canonical SMILES for (2S,6S)-2,6-dimethyl-4-[4-(4-methylphenyl)sulfonyl-2-methylsulfonyl-1,3-thiazol-5-yl]morpholine is Cc1ccc(S(=O)(=O)c2nc(S(C)(=O)=O)sc2N2C[C@H](C)O[C@@H](C)C2)cc1.
What is the InChIKey of (2S,6S)-2,6-dimethyl-4-[4-(4-methylphenyl)sulfonyl-2-methylsulfonyl-1,3-thiazol-5-yl]morpholine?
The InChIKey is GSFKZGRGBSOFGS-STQMWFEESA-N. The full InChI is InChI=1S/C17H22N2O5S3/c1-11-5-7-14(8-6-11)27(22,23)15-16(25-17(18-15)26(4,20)21)19-9-12(2)24-13(3)10-19/h5-8,12-13H,9-10H2,1-4H3/t12-,13-/m0/s1.
What are the key properties of (2S,6S)-2,6-dimethyl-4-[4-(4-methylphenyl)sulfonyl-2-methylsulfonyl-1,3-thiazol-5-yl]morpholine?
(2S,6S)-2,6-dimethyl-4-[4-(4-methylphenyl)sulfonyl-2-methylsulfonyl-1,3-thiazol-5-yl]morpholine has a molecular weight of 430.57 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S)-2,6-dimethyl-4-[4-(4-methylphenyl)sulfonyl-2-methylsulfonyl-1,3-thiazol-5-yl]morpholine is sourced from PubChem (CID 1295997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).