[2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 2-(methanesulfonamido)benzoate

C18H18Cl2N2O5S — CID 41153767

IUPAC[2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 2-(methanesulfonamido)benzoate
SMILESC[C@@H](NC(=O)COC(=O)c1ccccc1NS(C)(=O)=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H18Cl2N2O5S/c1-11(13-8-7-12(19)9-15(13)20)21-17(23)10-27-18(24)14-5-3-4-6-16(14)22-28(2,25)26/h3-9,11,22H,10H2,1-2H3,(H,21,23)/t11-/m1/s1
InChIKeyBIFHBYUCXJJRCS-LLVKDONJSA-N
MW445.32 g/mol
LogP3.40
Rot. Bonds7

About [2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 2-(methanesulfonamido)benzoate

[2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 2-(methanesulfonamido)benzoate (PubChem CID 41153767) has the molecular formula C18H18Cl2N2O5S and a molecular weight of 445.32 g/mol. Its IUPAC name is [2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 2-(methanesulfonamido)benzoate.

Molecular Properties

Compound Name[2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 2-(methanesulfonamido)benzoate
PubChem CID41153767
Molecular FormulaC18H18Cl2N2O5S
Molecular Weight445.32 g/mol
Exact Mass444.03
IUPAC Name[2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 2-(methanesulfonamido)benzoate
SMILESC[C@@H](NC(=O)COC(=O)c1ccccc1NS(C)(=O)=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H18Cl2N2O5S/c1-11(13-8-7-12(19)9-15(13)20)21-17(23)10-27-18(24)14-5-3-4-6-16(14)22-28(2,25)26/h3-9,11,22H,10H2,1-2H3,(H,21,23)/t11-/m1/s1
InChIKeyBIFHBYUCXJJRCS-LLVKDONJSA-N
XLogP3.40
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.32
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 2-(methanesulfonamido)benzoate with MolForge

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Related Compounds

[2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 2515658
[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 2-(methanesulfonamido)benzoate
CID 7247664
[2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-(methylamino)benzoate
CID 7953788
[2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 2,6-difluorobenzoate
CID 2515584
[2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 42978722
[2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate
CID 7603347
[2-(6-methylheptan-2-ylamino)-2-oxoethyl] 2-(methanesulfonamido)benzoate
CID 18202474
[2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 4-methylbenzoate
CID 2506559
2-[2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethoxy]benzamide
CID 4884296
[2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 3-fluorobenzoate
CID 8612548
[2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate
CID 7803144
[2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] (2R)-2-hydroxy-2-phenylacetate
CID 7834173

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 2-(methanesulfonamido)benzoate?
The IUPAC name of [2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 2-(methanesulfonamido)benzoate (CID 41153767) is [2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 2-(methanesulfonamido)benzoate.
What is the SMILES notation for [2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 2-(methanesulfonamido)benzoate?
The canonical SMILES for [2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 2-(methanesulfonamido)benzoate is C[C@@H](NC(=O)COC(=O)c1ccccc1NS(C)(=O)=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of [2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 2-(methanesulfonamido)benzoate?
The InChIKey is BIFHBYUCXJJRCS-LLVKDONJSA-N. The full InChI is InChI=1S/C18H18Cl2N2O5S/c1-11(13-8-7-12(19)9-15(13)20)21-17(23)10-27-18(24)14-5-3-4-6-16(14)22-28(2,25)26/h3-9,11,22H,10H2,1-2H3,(H,21,23)/t11-/m1/s1.
What are the key properties of [2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 2-(methanesulfonamido)benzoate?
[2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 2-(methanesulfonamido)benzoate has a molecular weight of 445.32 g/mol, XLogP of 3.40, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 2-(methanesulfonamido)benzoate is sourced from PubChem (CID 41153767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).