[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-methylsulfonylbenzoate

C18H18ClNO5S — CID 7725552

IUPAC[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-methylsulfonylbenzoate
SMILESC[C@@H](NC(=O)COC(=O)c1ccccc1S(C)(=O)=O)c1cccc(Cl)c1
InChIInChI=1S/C18H18ClNO5S/c1-12(13-6-5-7-14(19)10-13)20-17(21)11-25-18(22)15-8-3-4-9-16(15)26(2,23)24/h3-10,12H,11H2,1-2H3,(H,20,21)/t12-/m1/s1
InChIKeyLCDCBXHWUBGRAR-GFCCVEGCSA-N
MW395.86 g/mol
LogP2.78
Rot. Bonds6

About [2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-methylsulfonylbenzoate

[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-methylsulfonylbenzoate (PubChem CID 7725552) has the molecular formula C18H18ClNO5S and a molecular weight of 395.86 g/mol. Its IUPAC name is [2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-methylsulfonylbenzoate.

Molecular Properties

Compound Name[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-methylsulfonylbenzoate
PubChem CID7725552
Molecular FormulaC18H18ClNO5S
Molecular Weight395.86 g/mol
Exact Mass395.06
IUPAC Name[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-methylsulfonylbenzoate
SMILESC[C@@H](NC(=O)COC(=O)c1ccccc1S(C)(=O)=O)c1cccc(Cl)c1
InChIInChI=1S/C18H18ClNO5S/c1-12(13-6-5-7-14(19)10-13)20-17(21)11-25-18(22)15-8-3-4-9-16(15)26(2,23)24/h3-10,12H,11H2,1-2H3,(H,20,21)/t12-/m1/s1
InChIKeyLCDCBXHWUBGRAR-GFCCVEGCSA-N
XLogP2.78
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.86
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-methylsulfonylbenzoate with MolForge

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Related Compounds

[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-hydroxybenzoate
CID 7485284
[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-bromobenzoate
CID 7775473
[2-[1-(3-chlorophenyl)ethylamino]-2-oxoethyl] 3-methylsulfonylbenzoate
CID 18082132
[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] benzoate
CID 7515116
[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 7416496
[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7509062
[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 2-methylsulfonylbenzoate
CID 7725533
[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] 2-methylsulfonylbenzoate
CID 9459171
[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2-methylsulfonylbenzoate
CID 7725530
[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-(4-methylbenzoyl)benzoate
CID 40942069
[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-chloroquinoline-4-carboxylate
CID 9009993
[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] pyridine-4-carboxylate
CID 7478194

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-methylsulfonylbenzoate?
The IUPAC name of [2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-methylsulfonylbenzoate (CID 7725552) is [2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-methylsulfonylbenzoate.
What is the SMILES notation for [2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-methylsulfonylbenzoate?
The canonical SMILES for [2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-methylsulfonylbenzoate is C[C@@H](NC(=O)COC(=O)c1ccccc1S(C)(=O)=O)c1cccc(Cl)c1.
What is the InChIKey of [2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-methylsulfonylbenzoate?
The InChIKey is LCDCBXHWUBGRAR-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H18ClNO5S/c1-12(13-6-5-7-14(19)10-13)20-17(21)11-25-18(22)15-8-3-4-9-16(15)26(2,23)24/h3-10,12H,11H2,1-2H3,(H,20,21)/t12-/m1/s1.
What are the key properties of [2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-methylsulfonylbenzoate?
[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-methylsulfonylbenzoate has a molecular weight of 395.86 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-methylsulfonylbenzoate is sourced from PubChem (CID 7725552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).