[2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-methylsulfonylbenzoate

C18H18ClNO5S — CID 7752591

IUPAC[2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-methylsulfonylbenzoate
SMILESC[C@@H](NC(=O)COC(=O)c1ccc(S(C)(=O)=O)cc1)c1ccccc1Cl
InChIInChI=1S/C18H18ClNO5S/c1-12(15-5-3-4-6-16(15)19)20-17(21)11-25-18(22)13-7-9-14(10-8-13)26(2,23)24/h3-10,12H,11H2,1-2H3,(H,20,21)/t12-/m1/s1
InChIKeyWSNYSOGBYFAMTJ-GFCCVEGCSA-N
MW395.86 g/mol
LogP2.78
Rot. Bonds6

About [2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-methylsulfonylbenzoate

[2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-methylsulfonylbenzoate (PubChem CID 7752591) has the molecular formula C18H18ClNO5S and a molecular weight of 395.86 g/mol. Its IUPAC name is [2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-methylsulfonylbenzoate.

Molecular Properties

Compound Name[2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-methylsulfonylbenzoate
PubChem CID7752591
Molecular FormulaC18H18ClNO5S
Molecular Weight395.86 g/mol
Exact Mass395.06
IUPAC Name[2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-methylsulfonylbenzoate
SMILESC[C@@H](NC(=O)COC(=O)c1ccc(S(C)(=O)=O)cc1)c1ccccc1Cl
InChIInChI=1S/C18H18ClNO5S/c1-12(15-5-3-4-6-16(15)19)20-17(21)11-25-18(22)13-7-9-14(10-8-13)26(2,23)24/h3-10,12H,11H2,1-2H3,(H,20,21)/t12-/m1/s1
InChIKeyWSNYSOGBYFAMTJ-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

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Related Compounds

[2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-methylbenzoate
CID 7980174
[2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-bromobenzoate
CID 7889701
[2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 8792467
[2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 3,4-dichlorobenzoate
CID 7873545
[2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate
CID 7209540
[2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-acetamidobenzoate
CID 7654378
[2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 8663056
[2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2553816
[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 4-methylsulfonylbenzoate
CID 7744582
[2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-(methylamino)benzoate
CID 7953788
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 2-chloro-5-methylsulfonylbenzoate
CID 2503150
[2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-phenoxyacetate
CID 7697704

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-methylsulfonylbenzoate?
The IUPAC name of [2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-methylsulfonylbenzoate (CID 7752591) is [2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-methylsulfonylbenzoate.
What is the SMILES notation for [2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-methylsulfonylbenzoate?
The canonical SMILES for [2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-methylsulfonylbenzoate is C[C@@H](NC(=O)COC(=O)c1ccc(S(C)(=O)=O)cc1)c1ccccc1Cl.
What is the InChIKey of [2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-methylsulfonylbenzoate?
The InChIKey is WSNYSOGBYFAMTJ-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H18ClNO5S/c1-12(15-5-3-4-6-16(15)19)20-17(21)11-25-18(22)13-7-9-14(10-8-13)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-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-methylsulfonylbenzoate?
[2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-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-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-methylsulfonylbenzoate is sourced from PubChem (CID 7752591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).