(5-acetyl-2-methoxyphenyl)methyl 4-chloro-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate

C23H26ClNO7S — CID 41117889

IUPAC(5-acetyl-2-methoxyphenyl)methyl 4-chloro-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
SMILESCOc1ccc(C(C)=O)cc1COC(=O)c1ccc(Cl)c(S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)c1
InChIInChI=1S/C23H26ClNO7S/c1-14-11-25(12-15(2)32-14)33(28,29)22-10-18(5-7-20(22)24)23(27)31-13-19-9-17(16(3)26)6-8-21(19)30-4/h5-10,14-15H,11-13H2,1-4H3/t14-,15-/m1/s1
InChIKeyAGKSKDXYDWPLGT-HUUCEWRRSA-N
MW495.98 g/mol
LogP3.71
Rot. Bonds7

About (5-acetyl-2-methoxyphenyl)methyl 4-chloro-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate

(5-acetyl-2-methoxyphenyl)methyl 4-chloro-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate (PubChem CID 41117889) has the molecular formula C23H26ClNO7S and a molecular weight of 495.98 g/mol. Its IUPAC name is (5-acetyl-2-methoxyphenyl)methyl 4-chloro-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate.

Molecular Properties

Compound Name(5-acetyl-2-methoxyphenyl)methyl 4-chloro-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
PubChem CID41117889
Molecular FormulaC23H26ClNO7S
Molecular Weight495.98 g/mol
Exact Mass495.11
IUPAC Name(5-acetyl-2-methoxyphenyl)methyl 4-chloro-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
SMILESCOc1ccc(C(C)=O)cc1COC(=O)c1ccc(Cl)c(S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)c1
InChIInChI=1S/C23H26ClNO7S/c1-14-11-25(12-15(2)32-14)33(28,29)22-10-18(5-7-20(22)24)23(27)31-13-19-9-17(16(3)26)6-8-21(19)30-4/h5-10,14-15H,11-13H2,1-4H3/t14-,15-/m1/s1
InChIKeyAGKSKDXYDWPLGT-HUUCEWRRSA-N
XLogP3.71
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.98
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (5-acetyl-2-methoxyphenyl)methyl 4-chloro-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate with MolForge

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Related Compounds

(5-acetyl-2-methoxyphenyl)methyl 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 2477303
(5-acetyl-2-methoxyphenyl)methyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 4666329
(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 55544502
4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoic acid
CID 3851171
[4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 16561360
(4-amino-3-cyano-2-oxopent-3-enyl) 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 4832794
4-chloro-N-(5-chloro-2,4-dimethoxyphenyl)-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide
CID 16551113
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
(5-acetyl-2-methoxyphenyl)methyl 2-chloro-5-morpholin-4-ylsulfonylbenzoate
CID 3513631
(3,5-dimethylphenyl) 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 16552941
4-chloro-N-(3,4-diethoxyphenyl)-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide
CID 43009398

Frequently Asked Questions

What is the IUPAC name of (5-acetyl-2-methoxyphenyl)methyl 4-chloro-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate?
The IUPAC name of (5-acetyl-2-methoxyphenyl)methyl 4-chloro-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate (CID 41117889) is (5-acetyl-2-methoxyphenyl)methyl 4-chloro-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate.
What is the SMILES notation for (5-acetyl-2-methoxyphenyl)methyl 4-chloro-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate?
The canonical SMILES for (5-acetyl-2-methoxyphenyl)methyl 4-chloro-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate is COc1ccc(C(C)=O)cc1COC(=O)c1ccc(Cl)c(S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)c1.
What is the InChIKey of (5-acetyl-2-methoxyphenyl)methyl 4-chloro-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate?
The InChIKey is AGKSKDXYDWPLGT-HUUCEWRRSA-N. The full InChI is InChI=1S/C23H26ClNO7S/c1-14-11-25(12-15(2)32-14)33(28,29)22-10-18(5-7-20(22)24)23(27)31-13-19-9-17(16(3)26)6-8-21(19)30-4/h5-10,14-15H,11-13H2,1-4H3/t14-,15-/m1/s1.
What are the key properties of (5-acetyl-2-methoxyphenyl)methyl 4-chloro-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate?
(5-acetyl-2-methoxyphenyl)methyl 4-chloro-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate has a molecular weight of 495.98 g/mol, XLogP of 3.71, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-acetyl-2-methoxyphenyl)methyl 4-chloro-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate is sourced from PubChem (CID 41117889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).