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

C22H23ClN2O4S — CID 2347730

IUPAC(2S,6R)-4-[2-(4-chlorophenyl)-4-(4-methylphenyl)sulfonyl-1,3-oxazol-5-yl]-2,6-dimethylmorpholine
SMILESCc1ccc(S(=O)(=O)c2nc(-c3ccc(Cl)cc3)oc2N2C[C@@H](C)O[C@@H](C)C2)cc1
InChIInChI=1S/C22H23ClN2O4S/c1-14-4-10-19(11-5-14)30(26,27)21-22(25-12-15(2)28-16(3)13-25)29-20(24-21)17-6-8-18(23)9-7-17/h4-11,15-16H,12-13H2,1-3H3/t15-,16+
InChIKeyNBLDYFFBWDNROB-IYBDPMFKSA-N
MW446.96 g/mol
LogP4.75
Rot. Bonds4

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

(2S,6R)-4-[2-(4-chlorophenyl)-4-(4-methylphenyl)sulfonyl-1,3-oxazol-5-yl]-2,6-dimethylmorpholine (PubChem CID 2347730) has the molecular formula C22H23ClN2O4S and a molecular weight of 446.96 g/mol. Its IUPAC name is (2S,6R)-4-[2-(4-chlorophenyl)-4-(4-methylphenyl)sulfonyl-1,3-oxazol-5-yl]-2,6-dimethylmorpholine.

Molecular Properties

Compound Name(2S,6R)-4-[2-(4-chlorophenyl)-4-(4-methylphenyl)sulfonyl-1,3-oxazol-5-yl]-2,6-dimethylmorpholine
PubChem CID2347730
Molecular FormulaC22H23ClN2O4S
Molecular Weight446.96 g/mol
Exact Mass446.11
IUPAC Name(2S,6R)-4-[2-(4-chlorophenyl)-4-(4-methylphenyl)sulfonyl-1,3-oxazol-5-yl]-2,6-dimethylmorpholine
SMILESCc1ccc(S(=O)(=O)c2nc(-c3ccc(Cl)cc3)oc2N2C[C@@H](C)O[C@@H](C)C2)cc1
InChIInChI=1S/C22H23ClN2O4S/c1-14-4-10-19(11-5-14)30(26,27)21-22(25-12-15(2)28-16(3)13-25)29-20(24-21)17-6-8-18(23)9-7-17/h4-11,15-16H,12-13H2,1-3H3/t15-,16+
InChIKeyNBLDYFFBWDNROB-IYBDPMFKSA-N
XLogP4.75
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.96
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,6R)-4-[2-(4-chlorophenyl)-4-(4-methylphenyl)sulfonyl-1,3-oxazol-5-yl]-2,6-dimethylmorpholine?
The IUPAC name of (2S,6R)-4-[2-(4-chlorophenyl)-4-(4-methylphenyl)sulfonyl-1,3-oxazol-5-yl]-2,6-dimethylmorpholine (CID 2347730) is (2S,6R)-4-[2-(4-chlorophenyl)-4-(4-methylphenyl)sulfonyl-1,3-oxazol-5-yl]-2,6-dimethylmorpholine.
What is the SMILES notation for (2S,6R)-4-[2-(4-chlorophenyl)-4-(4-methylphenyl)sulfonyl-1,3-oxazol-5-yl]-2,6-dimethylmorpholine?
The canonical SMILES for (2S,6R)-4-[2-(4-chlorophenyl)-4-(4-methylphenyl)sulfonyl-1,3-oxazol-5-yl]-2,6-dimethylmorpholine is Cc1ccc(S(=O)(=O)c2nc(-c3ccc(Cl)cc3)oc2N2C[C@@H](C)O[C@@H](C)C2)cc1.
What is the InChIKey of (2S,6R)-4-[2-(4-chlorophenyl)-4-(4-methylphenyl)sulfonyl-1,3-oxazol-5-yl]-2,6-dimethylmorpholine?
The InChIKey is NBLDYFFBWDNROB-IYBDPMFKSA-N. The full InChI is InChI=1S/C22H23ClN2O4S/c1-14-4-10-19(11-5-14)30(26,27)21-22(25-12-15(2)28-16(3)13-25)29-20(24-21)17-6-8-18(23)9-7-17/h4-11,15-16H,12-13H2,1-3H3/t15-,16+.
What are the key properties of (2S,6R)-4-[2-(4-chlorophenyl)-4-(4-methylphenyl)sulfonyl-1,3-oxazol-5-yl]-2,6-dimethylmorpholine?
(2S,6R)-4-[2-(4-chlorophenyl)-4-(4-methylphenyl)sulfonyl-1,3-oxazol-5-yl]-2,6-dimethylmorpholine has a molecular weight of 446.96 g/mol, XLogP of 4.75, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-4-[2-(4-chlorophenyl)-4-(4-methylphenyl)sulfonyl-1,3-oxazol-5-yl]-2,6-dimethylmorpholine is sourced from PubChem (CID 2347730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).