(2-chlorophenyl) 4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate

C19H20ClNO5S — CID 8764453

IUPAC(2-chlorophenyl) 4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
SMILESC[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)Oc3ccccc3Cl)cc2)C[C@H](C)O1
InChIInChI=1S/C19H20ClNO5S/c1-13-11-21(12-14(2)25-13)27(23,24)16-9-7-15(8-10-16)19(22)26-18-6-4-3-5-17(18)20/h3-10,13-14H,11-12H2,1-2H3/t13-,14+
InChIKeyGJPFTHGOCBMBJT-OKILXGFUSA-N
MW409.89 g/mol
LogP3.36
Rot. Bonds4

About (2-chlorophenyl) 4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate

(2-chlorophenyl) 4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate (PubChem CID 8764453) has the molecular formula C19H20ClNO5S and a molecular weight of 409.89 g/mol. Its IUPAC name is (2-chlorophenyl) 4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate.

Molecular Properties

Compound Name(2-chlorophenyl) 4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
PubChem CID8764453
Molecular FormulaC19H20ClNO5S
Molecular Weight409.89 g/mol
Exact Mass409.08
IUPAC Name(2-chlorophenyl) 4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
SMILESC[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)Oc3ccccc3Cl)cc2)C[C@H](C)O1
InChIInChI=1S/C19H20ClNO5S/c1-13-11-21(12-14(2)25-13)27(23,24)16-9-7-15(8-10-16)19(22)26-18-6-4-3-5-17(18)20/h3-10,13-14H,11-12H2,1-2H3/t13-,14+
InChIKeyGJPFTHGOCBMBJT-OKILXGFUSA-N
XLogP3.36
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.89
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-chlorophenyl) 4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 7900867
(2,6-dimethylphenyl) 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 17451689
(4-methylphenyl) 4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 8764685
(3-fluorophenyl) 4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 8779230
[(1S)-1-phenylethyl] 4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 25471498
4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 2049567
2-phenylethyl 4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 8764337
propyl 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 43008143
N-(3-chloro-2-methylphenyl)-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide
CID 18074383
1,3-benzodioxol-5-yl 4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 7913415
[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]-pyrrolidin-1-ylmethanone
CID 2326492
(4-chlorophenyl) 3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 8764523

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl) 4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate?
The IUPAC name of (2-chlorophenyl) 4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate (CID 8764453) is (2-chlorophenyl) 4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate.
What is the SMILES notation for (2-chlorophenyl) 4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate?
The canonical SMILES for (2-chlorophenyl) 4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate is C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)Oc3ccccc3Cl)cc2)C[C@H](C)O1.
What is the InChIKey of (2-chlorophenyl) 4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate?
The InChIKey is GJPFTHGOCBMBJT-OKILXGFUSA-N. The full InChI is InChI=1S/C19H20ClNO5S/c1-13-11-21(12-14(2)25-13)27(23,24)16-9-7-15(8-10-16)19(22)26-18-6-4-3-5-17(18)20/h3-10,13-14H,11-12H2,1-2H3/t13-,14+.
What are the key properties of (2-chlorophenyl) 4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate?
(2-chlorophenyl) 4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate has a molecular weight of 409.89 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl) 4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate is sourced from PubChem (CID 8764453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).