[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate

C18H18ClNO5S — CID 8976670

IUPAC[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
SMILESCc1ccc(Cl)cc1NC(=O)[C@H](C)OC(=O)c1ccccc1S(C)(=O)=O
InChIInChI=1S/C18H18ClNO5S/c1-11-8-9-13(19)10-15(11)20-17(21)12(2)25-18(22)14-6-4-5-7-16(14)26(3,23)24/h4-10,12H,1-3H3,(H,20,21)/t12-/m0/s1
InChIKeyJYDCFKQPEYWYRX-LBPRGKRZSA-N
MW395.86 g/mol
LogP3.24
Rot. Bonds5

About [(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate

[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate (PubChem CID 8976670) has the molecular formula C18H18ClNO5S and a molecular weight of 395.86 g/mol. Its IUPAC name is [(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate.

Molecular Properties

Compound Name[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
PubChem CID8976670
Molecular FormulaC18H18ClNO5S
Molecular Weight395.86 g/mol
Exact Mass395.06
IUPAC Name[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
SMILESCc1ccc(Cl)cc1NC(=O)[C@H](C)OC(=O)c1ccccc1S(C)(=O)=O
InChIInChI=1S/C18H18ClNO5S/c1-11-8-9-13(19)10-15(11)20-17(21)12(2)25-18(22)14-6-4-5-7-16(14)26(3,23)24/h4-10,12H,1-3H3,(H,20,21)/t12-/m0/s1
InChIKeyJYDCFKQPEYWYRX-LBPRGKRZSA-N
XLogP3.24
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.86
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 18091804
[(2R)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 8976552
[1-(3-chloroanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 18080711
[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 8976473
[(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 8976581
[1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 18091800
[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 7724801
[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-nitrobenzoate
CID 18148870
[(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 8976575
[(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 8976596
[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 4-phenylbenzoate
CID 7709757
[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 1-amino-9,10-dioxoanthracene-2-carboxylate
CID 46619841

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate?
The IUPAC name of [(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate (CID 8976670) is [(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate.
What is the SMILES notation for [(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate?
The canonical SMILES for [(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate is Cc1ccc(Cl)cc1NC(=O)[C@H](C)OC(=O)c1ccccc1S(C)(=O)=O.
What is the InChIKey of [(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate?
The InChIKey is JYDCFKQPEYWYRX-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H18ClNO5S/c1-11-8-9-13(19)10-15(11)20-17(21)12(2)25-18(22)14-6-4-5-7-16(14)26(3,23)24/h4-10,12H,1-3H3,(H,20,21)/t12-/m0/s1.
What are the key properties of [(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate?
[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate has a molecular weight of 395.86 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate is sourced from PubChem (CID 8976670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).