(2-amino-2-oxo-1-phenylethyl) 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate

C21H23ClN2O6S — CID 16593272

IUPAC(2-amino-2-oxo-1-phenylethyl) 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
SMILESCC1CN(S(=O)(=O)c2cc(C(=O)OC(C(N)=O)c3ccccc3)ccc2Cl)CC(C)O1
InChIInChI=1S/C21H23ClN2O6S/c1-13-11-24(12-14(2)29-13)31(27,28)18-10-16(8-9-17(18)22)21(26)30-19(20(23)25)15-6-4-3-5-7-15/h3-10,13-14,19H,11-12H2,1-2H3,(H2,23,25)
InChIKeyIJQCFWUFADQSCM-UHFFFAOYSA-N
MW466.94 g/mol
LogP2.52
Rot. Bonds6

About (2-amino-2-oxo-1-phenylethyl) 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate

(2-amino-2-oxo-1-phenylethyl) 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate (PubChem CID 16593272) has the molecular formula C21H23ClN2O6S and a molecular weight of 466.94 g/mol. Its IUPAC name is (2-amino-2-oxo-1-phenylethyl) 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate.

Molecular Properties

Compound Name(2-amino-2-oxo-1-phenylethyl) 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
PubChem CID16593272
Molecular FormulaC21H23ClN2O6S
Molecular Weight466.94 g/mol
Exact Mass466.10
IUPAC Name(2-amino-2-oxo-1-phenylethyl) 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
SMILESCC1CN(S(=O)(=O)c2cc(C(=O)OC(C(N)=O)c3ccccc3)ccc2Cl)CC(C)O1
InChIInChI=1S/C21H23ClN2O6S/c1-13-11-24(12-14(2)29-13)31(27,28)18-10-16(8-9-17(18)22)21(26)30-19(20(23)25)15-6-4-3-5-7-15/h3-10,13-14,19H,11-12H2,1-2H3,(H2,23,25)
InChIKeyIJQCFWUFADQSCM-UHFFFAOYSA-N
XLogP2.52
TPSA116.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.94
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2-amino-2-oxo-1-phenylethyl) 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-amino-2-oxo-1-phenylethyl) 4-chloro-3-methylsulfonylbenzoate
CID 42931304
4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoic acid
CID 3851171
naphthalen-2-yl 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 16552080
(2-amino-2-oxo-1-phenylethyl) 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 55498688
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
[(1S)-2-oxo-1,2-diphenylethyl] 3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 25398309
[(1S)-2-oxo-1,2-diphenylethyl] 3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 51695432
(3,5-dimethylphenyl) 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 16552941
[(1R)-2-amino-2-oxo-1-phenylethyl] 6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]pyridine-3-carboxylate
CID 100851644
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 42975531
[(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-chloro-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 39906080

Frequently Asked Questions

What is the IUPAC name of (2-amino-2-oxo-1-phenylethyl) 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate?
The IUPAC name of (2-amino-2-oxo-1-phenylethyl) 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate (CID 16593272) is (2-amino-2-oxo-1-phenylethyl) 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate.
What is the SMILES notation for (2-amino-2-oxo-1-phenylethyl) 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate?
The canonical SMILES for (2-amino-2-oxo-1-phenylethyl) 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate is CC1CN(S(=O)(=O)c2cc(C(=O)OC(C(N)=O)c3ccccc3)ccc2Cl)CC(C)O1.
What is the InChIKey of (2-amino-2-oxo-1-phenylethyl) 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate?
The InChIKey is IJQCFWUFADQSCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O6S/c1-13-11-24(12-14(2)29-13)31(27,28)18-10-16(8-9-17(18)22)21(26)30-19(20(23)25)15-6-4-3-5-7-15/h3-10,13-14,19H,11-12H2,1-2H3,(H2,23,25).
What are the key properties of (2-amino-2-oxo-1-phenylethyl) 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate?
(2-amino-2-oxo-1-phenylethyl) 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate has a molecular weight of 466.94 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-2-oxo-1-phenylethyl) 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate is sourced from PubChem (CID 16593272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).