2,4-dichloro-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate

C13H14Cl2NO5S- — CID 6987912

IUPAC2,4-dichloro-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
SMILESC[C@@H]1CN(S(=O)(=O)c2cc(C(=O)[O-])c(Cl)cc2Cl)C[C@H](C)O1
InChIInChI=1S/C13H15Cl2NO5S/c1-7-5-16(6-8(2)21-7)22(19,20)12-3-9(13(17)18)10(14)4-11(12)15/h3-4,7-8H,5-6H2,1-2H3,(H,17,18)/p-1/t7-,8+
InChIKeyQJIWUZAKCHMZMA-OCAPTIKFSA-M
MW367.23 g/mol
LogP1.15
Rot. Bonds3

About 2,4-dichloro-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate

2,4-dichloro-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate (PubChem CID 6987912) has the molecular formula C13H14Cl2NO5S- and a molecular weight of 367.23 g/mol. Its IUPAC name is 2,4-dichloro-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate.

Molecular Properties

Compound Name2,4-dichloro-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
PubChem CID6987912
Molecular FormulaC13H14Cl2NO5S-
Molecular Weight367.23 g/mol
Exact Mass366.00
IUPAC Name2,4-dichloro-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
SMILESC[C@@H]1CN(S(=O)(=O)c2cc(C(=O)[O-])c(Cl)cc2Cl)C[C@H](C)O1
InChIInChI=1S/C13H15Cl2NO5S/c1-7-5-16(6-8(2)21-7)22(19,20)12-3-9(13(17)18)10(14)4-11(12)15/h3-4,7-8H,5-6H2,1-2H3,(H,17,18)/p-1/t7-,8+
InChIKeyQJIWUZAKCHMZMA-OCAPTIKFSA-M
XLogP1.15
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.23
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 2412224
4-chloro-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 2412227
4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoic acid
CID 3851171
[4-chloro-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]methanol
CID 104961448
5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-2-methoxybenzoate
CID 2361227
(2S,6R)-4-[(5-bromo-2-chloro-3-pyridinyl)sulfonyl]-2,6-dimethylmorpholine
CID 103931384
4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 2049567
4-chloro-N-cyclohexyl-N-cyclopropyl-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide
CID 55587399
3,5-dichloro-4-(2,6-dimethylmorpholin-4-yl)sulfonylaniline
CID 43257069
(2S,6S)-4-(4-chloro-3-methylphenyl)sulfonyl-2,6-dimethylmorpholine
CID 39730574
(2R,6R)-4-(5-chloro-2-ethoxy-4-methylphenyl)sulfonyl-2,6-dimethylmorpholine
CID 2238311
(3,5-dimethylphenyl) 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 16552941

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate?
The IUPAC name of 2,4-dichloro-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate (CID 6987912) is 2,4-dichloro-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate.
What is the SMILES notation for 2,4-dichloro-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate?
The canonical SMILES for 2,4-dichloro-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate is C[C@@H]1CN(S(=O)(=O)c2cc(C(=O)[O-])c(Cl)cc2Cl)C[C@H](C)O1.
What is the InChIKey of 2,4-dichloro-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate?
The InChIKey is QJIWUZAKCHMZMA-OCAPTIKFSA-M. The full InChI is InChI=1S/C13H15Cl2NO5S/c1-7-5-16(6-8(2)21-7)22(19,20)12-3-9(13(17)18)10(14)4-11(12)15/h3-4,7-8H,5-6H2,1-2H3,(H,17,18)/p-1/t7-,8+.
What are the key properties of 2,4-dichloro-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate?
2,4-dichloro-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate has a molecular weight of 367.23 g/mol, XLogP of 1.15, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate is sourced from PubChem (CID 6987912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).