[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3-methylsulfonylbenzoate

C18H18ClNO6S — CID 2528569

IUPAC[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3-methylsulfonylbenzoate
SMILESCOc1ccc(Cl)cc1NC(=O)[C@@H](C)OC(=O)c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C18H18ClNO6S/c1-11(17(21)20-15-10-13(19)7-8-16(15)25-2)26-18(22)12-5-4-6-14(9-12)27(3,23)24/h4-11H,1-3H3,(H,20,21)/t11-/m1/s1
InChIKeyCDOHJTPKBNOYQI-LLVKDONJSA-N
MW411.86 g/mol
LogP2.94
Rot. Bonds6

About [(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3-methylsulfonylbenzoate

[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3-methylsulfonylbenzoate (PubChem CID 2528569) has the molecular formula C18H18ClNO6S and a molecular weight of 411.86 g/mol. Its IUPAC name is [(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3-methylsulfonylbenzoate.

Molecular Properties

Compound Name[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3-methylsulfonylbenzoate
PubChem CID2528569
Molecular FormulaC18H18ClNO6S
Molecular Weight411.86 g/mol
Exact Mass411.05
IUPAC Name[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3-methylsulfonylbenzoate
SMILESCOc1ccc(Cl)cc1NC(=O)[C@@H](C)OC(=O)c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C18H18ClNO6S/c1-11(17(21)20-15-10-13(19)7-8-16(15)25-2)26-18(22)12-5-4-6-14(9-12)27(3,23)24/h4-11H,1-3H3,(H,20,21)/t11-/m1/s1
InChIKeyCDOHJTPKBNOYQI-LLVKDONJSA-N
XLogP2.94
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.86
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] benzoate
CID 17419639
[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3-bromobenzoate
CID 2495461
[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3-(trifluoromethyl)benzoate
CID 7838837
[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate
CID 46822225
[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-[(2-methoxyphenyl)sulfamoyl]benzoate
CID 2436859
[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3,4-dimethylbenzoate
CID 3600010
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-methylbenzoate
CID 2506364
[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-iodobenzoate
CID 55320034
[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3,4-diethoxybenzoate
CID 8708079
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-ethylbenzoate
CID 2606991
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-methoxybenzoate
CID 2506054
[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate
CID 2605664

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3-methylsulfonylbenzoate?
The IUPAC name of [(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3-methylsulfonylbenzoate (CID 2528569) is [(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3-methylsulfonylbenzoate.
What is the SMILES notation for [(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3-methylsulfonylbenzoate?
The canonical SMILES for [(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3-methylsulfonylbenzoate is COc1ccc(Cl)cc1NC(=O)[C@@H](C)OC(=O)c1cccc(S(C)(=O)=O)c1.
What is the InChIKey of [(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3-methylsulfonylbenzoate?
The InChIKey is CDOHJTPKBNOYQI-LLVKDONJSA-N. The full InChI is InChI=1S/C18H18ClNO6S/c1-11(17(21)20-15-10-13(19)7-8-16(15)25-2)26-18(22)12-5-4-6-14(9-12)27(3,23)24/h4-11H,1-3H3,(H,20,21)/t11-/m1/s1.
What are the key properties of [(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3-methylsulfonylbenzoate?
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3-methylsulfonylbenzoate has a molecular weight of 411.86 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3-methylsulfonylbenzoate is sourced from PubChem (CID 2528569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).