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

C13H16NO5S- — CID 2049567

IUPAC4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
SMILESC[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)[O-])cc2)C[C@H](C)O1
InChIInChI=1S/C13H17NO5S/c1-9-7-14(8-10(2)19-9)20(17,18)12-5-3-11(4-6-12)13(15)16/h3-6,9-10H,7-8H2,1-2H3,(H,15,16)/p-1/t9-,10+
InChIKeyKUPQRFNEGVYXAT-AOOOYVTPSA-M
MW298.34 g/mol
LogP-0.15
Rot. Bonds3

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

4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate (PubChem CID 2049567) has the molecular formula C13H16NO5S- and a molecular weight of 298.34 g/mol. Its IUPAC name is 4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate.

Molecular Properties

Compound Name4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
PubChem CID2049567
Molecular FormulaC13H16NO5S-
Molecular Weight298.34 g/mol
Exact Mass298.08
IUPAC Name4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
SMILESC[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)[O-])cc2)C[C@H](C)O1
InChIInChI=1S/C13H17NO5S/c1-9-7-14(8-10(2)19-9)20(17,18)12-5-3-11(4-6-12)13(15)16/h3-6,9-10H,7-8H2,1-2H3,(H,15,16)/p-1/t9-,10+
InChIKeyKUPQRFNEGVYXAT-AOOOYVTPSA-M
XLogP-0.15
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 5-0.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
CID 2049561
[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]-pyrrolidin-1-ylmethanone
CID 2326492
4-chloro-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 2412227
4-chloro-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 2412224
4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzenesulfonamide
CID 788068
4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-phenylbenzamide
CID 40606298
propyl 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 43008143
4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-phenylbenzamide
CID 6463291
(2R,6S)-4-[4-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylphenoxy]phenyl]sulfonyl-2,6-dimethylmorpholine
CID 26833180
4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(4-hydroxyphenyl)benzamide
CID 94696380
4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[3-[[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoyl]amino]-2,2-dimethylpropyl]benzamide
CID 97354391
N-cyclopentyl-4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-methylbenzamide
CID 51268305

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate?
The IUPAC name of 4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate (CID 2049567) is 4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate.
What is the SMILES notation for 4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate?
The canonical SMILES for 4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate is C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)[O-])cc2)C[C@H](C)O1.
What is the InChIKey of 4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate?
The InChIKey is KUPQRFNEGVYXAT-AOOOYVTPSA-M. The full InChI is InChI=1S/C13H17NO5S/c1-9-7-14(8-10(2)19-9)20(17,18)12-5-3-11(4-6-12)13(15)16/h3-6,9-10H,7-8H2,1-2H3,(H,15,16)/p-1/t9-,10+.
What are the key properties of 4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate?
4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate has a molecular weight of 298.34 g/mol, XLogP of -0.15, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate is sourced from PubChem (CID 2049567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).