ethyl 2-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]amino]benzoate

C18H19ClN2O5S — CID 1120560

IUPACethyl 2-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CN(c1ccccc1Cl)S(C)(=O)=O
InChIInChI=1S/C18H19ClN2O5S/c1-3-26-18(23)13-8-4-6-10-15(13)20-17(22)12-21(27(2,24)25)16-11-7-5-9-14(16)19/h4-11H,3,12H2,1-2H3,(H,20,22)
InChIKeyMBXYUJFNBQNBBM-UHFFFAOYSA-N
MW410.88 g/mol
LogP2.92
Rot. Bonds7

About ethyl 2-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]amino]benzoate

ethyl 2-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]amino]benzoate (PubChem CID 1120560) has the molecular formula C18H19ClN2O5S and a molecular weight of 410.88 g/mol. Its IUPAC name is ethyl 2-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]amino]benzoate
PubChem CID1120560
Molecular FormulaC18H19ClN2O5S
Molecular Weight410.88 g/mol
Exact Mass410.07
IUPAC Nameethyl 2-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CN(c1ccccc1Cl)S(C)(=O)=O
InChIInChI=1S/C18H19ClN2O5S/c1-3-26-18(23)13-8-4-6-10-15(13)20-17(22)12-21(27(2,24)25)16-11-7-5-9-14(16)19/h4-11H,3,12H2,1-2H3,(H,20,22)
InChIKeyMBXYUJFNBQNBBM-UHFFFAOYSA-N
XLogP2.92
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.88
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]amino]benzoate
CID 994330
ethyl 2-[(2-anilino-2-oxoethyl)-methylsulfonylamino]benzoate
CID 113157108
ethyl 2-[[2-[(2-chlorophenyl)methyl-methylamino]acetyl]amino]benzoate
CID 2442863
methyl 3-[[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]amino]-2-methylbenzoate
CID 21372786
ethyl 2-[[2-[methylsulfonyl(propyl)amino]acetyl]amino]benzoate
CID 113147638
methyl 3-[[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]amino]-2-methylbenzoate
CID 21371889
2-(2-chloro-N-methylsulfonylanilino)-N-(2,4-dimethylphenyl)acetamide
CID 51343170
2-(2-chloro-N-methylsulfonylanilino)-N-[2-(morpholine-4-carbonyl)phenyl]acetamide
CID 126318860
ethyl 4-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]amino]-2-chlorobenzoate
CID 46771686
2-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbenzamide
CID 2929125
2-(2-chloro-N-methylsulfonylanilino)-N-(2,6-dimethylphenyl)acetamide
CID 1362391
2-(2-chloro-N-methylsulfonylanilino)-N-(4-methylphenyl)acetamide
CID 51343169

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]amino]benzoate?
The IUPAC name of ethyl 2-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]amino]benzoate (CID 1120560) is ethyl 2-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)CN(c1ccccc1Cl)S(C)(=O)=O.
What is the InChIKey of ethyl 2-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]amino]benzoate?
The InChIKey is MBXYUJFNBQNBBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O5S/c1-3-26-18(23)13-8-4-6-10-15(13)20-17(22)12-21(27(2,24)25)16-11-7-5-9-14(16)19/h4-11H,3,12H2,1-2H3,(H,20,22).
What are the key properties of ethyl 2-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]amino]benzoate?
ethyl 2-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]amino]benzoate has a molecular weight of 410.88 g/mol, XLogP of 2.92, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]amino]benzoate is sourced from PubChem (CID 1120560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).