[(2R)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-1-oxopropan-2-yl] 2,4-dichloro-5-[(4-fluorophenyl)sulfamoyl]benzoate

C22H23Cl2FN2O6S — CID 98393834

IUPAC[(2R)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-1-oxopropan-2-yl] 2,4-dichloro-5-[(4-fluorophenyl)sulfamoyl]benzoate
SMILESC[C@@H]1CN(C(=O)[C@@H](C)OC(=O)c2cc(S(=O)(=O)Nc3ccc(F)cc3)c(Cl)cc2Cl)C[C@@H](C)O1
InChIInChI=1S/C22H23Cl2FN2O6S/c1-12-10-27(11-13(2)32-12)21(28)14(3)33-22(29)17-8-20(19(24)9-18(17)23)34(30,31)26-16-6-4-15(25)5-7-16/h4-9,12-14,26H,10-11H2,1-3H3/t12-,13-,14-/m1/s1
InChIKeyFDQZTPBXOTZOEQ-MGPQQGTHSA-N
MW533.41 g/mol
LogP4.11
Rot. Bonds6

About [(2R)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-1-oxopropan-2-yl] 2,4-dichloro-5-[(4-fluorophenyl)sulfamoyl]benzoate

[(2R)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-1-oxopropan-2-yl] 2,4-dichloro-5-[(4-fluorophenyl)sulfamoyl]benzoate (PubChem CID 98393834) has the molecular formula C22H23Cl2FN2O6S and a molecular weight of 533.41 g/mol. Its IUPAC name is [(2R)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-1-oxopropan-2-yl] 2,4-dichloro-5-[(4-fluorophenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[(2R)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-1-oxopropan-2-yl] 2,4-dichloro-5-[(4-fluorophenyl)sulfamoyl]benzoate
PubChem CID98393834
Molecular FormulaC22H23Cl2FN2O6S
Molecular Weight533.41 g/mol
Exact Mass532.06
IUPAC Name[(2R)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-1-oxopropan-2-yl] 2,4-dichloro-5-[(4-fluorophenyl)sulfamoyl]benzoate
SMILESC[C@@H]1CN(C(=O)[C@@H](C)OC(=O)c2cc(S(=O)(=O)Nc3ccc(F)cc3)c(Cl)cc2Cl)C[C@@H](C)O1
InChIInChI=1S/C22H23Cl2FN2O6S/c1-12-10-27(11-13(2)32-12)21(28)14(3)33-22(29)17-8-20(19(24)9-18(17)23)34(30,31)26-16-6-4-15(25)5-7-16/h4-9,12-14,26H,10-11H2,1-3H3/t12-,13-,14-/m1/s1
InChIKeyFDQZTPBXOTZOEQ-MGPQQGTHSA-N
XLogP4.11
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.41
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-1-oxopropan-2-yl] 2,4-dichloro-5-[(4-fluorophenyl)sulfamoyl]benzoate
CID 98938303
[1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 2,4-dichlorobenzoate
CID 55319792
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2,4-dichloro-5-[(4-fluorophenyl)sulfamoyl]benzoate
CID 25046588
[(2R)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1-oxopropan-2-yl] 2-[(2,5-dimethylphenyl)sulfonylamino]benzoate
CID 41114639
N-[(2S)-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1-oxopropan-2-yl]-4-fluorobenzenesulfonamide
CID 27661594
[1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 2-bromo-5-sulfamoylbenzoate
CID 55322802
[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 2,4-dichloro-5-[(5-chloro-2,4-dimethoxyphenyl)sulfamoyl]benzoate
CID 25041466
[1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 2,4,5-trimethoxybenzoate
CID 55316324
[(2R)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-1-oxopropan-2-yl] 4-(dimethylamino)-3-fluorobenzoate
CID 97024014
[1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 5-sulfamoylfuran-2-carboxylate
CID 55643911
[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 2,4-dichloro-5-[(4-fluorophenyl)sulfamoyl]benzoate
CID 25048367
[(2R)-1-morpholin-4-yl-1-oxopropan-2-yl] 4-chloro-3-[(4-methoxyphenyl)sulfamoyl]benzoate
CID 25331358

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-1-oxopropan-2-yl] 2,4-dichloro-5-[(4-fluorophenyl)sulfamoyl]benzoate?
The IUPAC name of [(2R)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-1-oxopropan-2-yl] 2,4-dichloro-5-[(4-fluorophenyl)sulfamoyl]benzoate (CID 98393834) is [(2R)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-1-oxopropan-2-yl] 2,4-dichloro-5-[(4-fluorophenyl)sulfamoyl]benzoate.
What is the SMILES notation for [(2R)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-1-oxopropan-2-yl] 2,4-dichloro-5-[(4-fluorophenyl)sulfamoyl]benzoate?
The canonical SMILES for [(2R)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-1-oxopropan-2-yl] 2,4-dichloro-5-[(4-fluorophenyl)sulfamoyl]benzoate is C[C@@H]1CN(C(=O)[C@@H](C)OC(=O)c2cc(S(=O)(=O)Nc3ccc(F)cc3)c(Cl)cc2Cl)C[C@@H](C)O1.
What is the InChIKey of [(2R)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-1-oxopropan-2-yl] 2,4-dichloro-5-[(4-fluorophenyl)sulfamoyl]benzoate?
The InChIKey is FDQZTPBXOTZOEQ-MGPQQGTHSA-N. The full InChI is InChI=1S/C22H23Cl2FN2O6S/c1-12-10-27(11-13(2)32-12)21(28)14(3)33-22(29)17-8-20(19(24)9-18(17)23)34(30,31)26-16-6-4-15(25)5-7-16/h4-9,12-14,26H,10-11H2,1-3H3/t12-,13-,14-/m1/s1.
What are the key properties of [(2R)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-1-oxopropan-2-yl] 2,4-dichloro-5-[(4-fluorophenyl)sulfamoyl]benzoate?
[(2R)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-1-oxopropan-2-yl] 2,4-dichloro-5-[(4-fluorophenyl)sulfamoyl]benzoate has a molecular weight of 533.41 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-1-oxopropan-2-yl] 2,4-dichloro-5-[(4-fluorophenyl)sulfamoyl]benzoate is sourced from PubChem (CID 98393834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).