methyl 2-[[2-(2-cyano-N-methylsulfonylanilino)acetyl]amino]benzoate

C18H17N3O5S — CID 113157244

IUPACmethyl 2-[[2-(2-cyano-N-methylsulfonylanilino)acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CN(c1ccccc1C#N)S(C)(=O)=O
InChIInChI=1S/C18H17N3O5S/c1-26-18(23)14-8-4-5-9-15(14)20-17(22)12-21(27(2,24)25)16-10-6-3-7-13(16)11-19/h3-10H,12H2,1-2H3,(H,20,22)
InChIKeyCMOJENGTEQRCNO-UHFFFAOYSA-N
MW387.42 g/mol
LogP1.75
Rot. Bonds6

About methyl 2-[[2-(2-cyano-N-methylsulfonylanilino)acetyl]amino]benzoate

methyl 2-[[2-(2-cyano-N-methylsulfonylanilino)acetyl]amino]benzoate (PubChem CID 113157244) has the molecular formula C18H17N3O5S and a molecular weight of 387.42 g/mol. Its IUPAC name is methyl 2-[[2-(2-cyano-N-methylsulfonylanilino)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-(2-cyano-N-methylsulfonylanilino)acetyl]amino]benzoate
PubChem CID113157244
Molecular FormulaC18H17N3O5S
Molecular Weight387.42 g/mol
Exact Mass387.09
IUPAC Namemethyl 2-[[2-(2-cyano-N-methylsulfonylanilino)acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CN(c1ccccc1C#N)S(C)(=O)=O
InChIInChI=1S/C18H17N3O5S/c1-26-18(23)14-8-4-5-9-15(14)20-17(22)12-21(27(2,24)25)16-10-6-3-7-13(16)11-19/h3-10H,12H2,1-2H3,(H,20,22)
InChIKeyCMOJENGTEQRCNO-UHFFFAOYSA-N
XLogP1.75
TPSA116.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.42
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[[2-(2-cyanoanilino)-2-oxoethyl]-methylsulfonylamino]benzoate
CID 113155919
methyl 2-[[2-(2-fluoroanilino)-2-oxoethyl]-methylsulfonylamino]benzoate
CID 113155909
methyl 2-[[2-(2,6-difluoro-N-methylsulfonylanilino)acetyl]amino]benzoate
CID 113157666
methyl 3-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]-2-methylbenzoate
CID 2209012
2-(2-cyano-N-methylsulfonylanilino)-N-(2-ethyl-6-methylphenyl)acetamide
CID 113157205
N-(3-chlorophenyl)-2-(2-cyano-N-methylsulfonylanilino)acetamide
CID 113157216
ethyl 2-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]amino]benzoate
CID 1120560
methyl 2-[[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]benzoate
CID 1097999
methyl 3-[[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]amino]-2-methylbenzoate
CID 21372786
methyl 2-[[2-[ethylsulfonyl(methyl)amino]acetyl]amino]benzoate
CID 94499210
methyl 3-[[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]amino]-2-methylbenzoate
CID 21371889
methyl 2-methyl-3-[[2-(N-methylsulfonylanilino)acetyl]amino]benzoate
CID 21372789

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(2-cyano-N-methylsulfonylanilino)acetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-(2-cyano-N-methylsulfonylanilino)acetyl]amino]benzoate (CID 113157244) is methyl 2-[[2-(2-cyano-N-methylsulfonylanilino)acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-(2-cyano-N-methylsulfonylanilino)acetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-(2-cyano-N-methylsulfonylanilino)acetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)CN(c1ccccc1C#N)S(C)(=O)=O.
What is the InChIKey of methyl 2-[[2-(2-cyano-N-methylsulfonylanilino)acetyl]amino]benzoate?
The InChIKey is CMOJENGTEQRCNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O5S/c1-26-18(23)14-8-4-5-9-15(14)20-17(22)12-21(27(2,24)25)16-10-6-3-7-13(16)11-19/h3-10H,12H2,1-2H3,(H,20,22).
What are the key properties of methyl 2-[[2-(2-cyano-N-methylsulfonylanilino)acetyl]amino]benzoate?
methyl 2-[[2-(2-cyano-N-methylsulfonylanilino)acetyl]amino]benzoate has a molecular weight of 387.42 g/mol, XLogP of 1.75, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(2-cyano-N-methylsulfonylanilino)acetyl]amino]benzoate is sourced from PubChem (CID 113157244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).