methyl 2-chloro-5-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]amino]benzoate

C17H16Cl2N2O5S — CID 126318297

IUPACmethyl 2-chloro-5-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]amino]benzoate
SMILESCOC(=O)c1cc(NC(=O)CN(c2ccccc2Cl)S(C)(=O)=O)ccc1Cl
InChIInChI=1S/C17H16Cl2N2O5S/c1-26-17(23)12-9-11(7-8-13(12)18)20-16(22)10-21(27(2,24)25)15-6-4-3-5-14(15)19/h3-9H,10H2,1-2H3,(H,20,22)
InChIKeyDGOMEXNJFCYUKD-UHFFFAOYSA-N
MW431.30 g/mol
LogP3.18
Rot. Bonds6

About methyl 2-chloro-5-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]amino]benzoate

methyl 2-chloro-5-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]amino]benzoate (PubChem CID 126318297) has the molecular formula C17H16Cl2N2O5S and a molecular weight of 431.30 g/mol. Its IUPAC name is methyl 2-chloro-5-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-5-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]amino]benzoate
PubChem CID126318297
Molecular FormulaC17H16Cl2N2O5S
Molecular Weight431.30 g/mol
Exact Mass430.02
IUPAC Namemethyl 2-chloro-5-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]amino]benzoate
SMILESCOC(=O)c1cc(NC(=O)CN(c2ccccc2Cl)S(C)(=O)=O)ccc1Cl
InChIInChI=1S/C17H16Cl2N2O5S/c1-26-17(23)12-9-11(7-8-13(12)18)20-16(22)10-21(27(2,24)25)15-6-4-3-5-14(15)19/h3-9H,10H2,1-2H3,(H,20,22)
InChIKeyDGOMEXNJFCYUKD-UHFFFAOYSA-N
XLogP3.18
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.30
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-chloro-5-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]benzoate
CID 126317794
2-(2-chloro-N-methylsulfonylanilino)-N-(3,5-dichlorophenyl)acetamide
CID 51343181
2-(2-chloro-N-methylsulfonylanilino)-N-(4-methylphenyl)acetamide
CID 51343169
2-(2-chloro-N-methylsulfonylanilino)-N-(3-methylphenyl)acetamide
CID 51343168
2-(2-chloro-N-methylsulfonylanilino)-N-(4-phenoxyphenyl)acetamide
CID 1363234
methyl 5-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]amino]-2-chlorobenzoate
CID 2206174
methyl 2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylsulfonylamino]benzoate
CID 113155917
methyl 2-chloro-5-[[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]benzoate
CID 2209943
2-(2-chloro-N-methylsulfonylanilino)-N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)acetamide
CID 6493681
methyl 5-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]amino]-2-chlorobenzoate
CID 21371915
N-(3-chloro-4-methoxyphenyl)-2-(2-methyl-N-methylsulfonylanilino)acetamide
CID 3335724
2-(2-chloro-N-methylsulfonylanilino)-N-(3-nitrophenyl)acetamide
CID 1310728

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-5-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]amino]benzoate?
The IUPAC name of methyl 2-chloro-5-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]amino]benzoate (CID 126318297) is methyl 2-chloro-5-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-chloro-5-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]amino]benzoate?
The canonical SMILES for methyl 2-chloro-5-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]amino]benzoate is COC(=O)c1cc(NC(=O)CN(c2ccccc2Cl)S(C)(=O)=O)ccc1Cl.
What is the InChIKey of methyl 2-chloro-5-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]amino]benzoate?
The InChIKey is DGOMEXNJFCYUKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2N2O5S/c1-26-17(23)12-9-11(7-8-13(12)18)20-16(22)10-21(27(2,24)25)15-6-4-3-5-14(15)19/h3-9H,10H2,1-2H3,(H,20,22).
What are the key properties of methyl 2-chloro-5-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]amino]benzoate?
methyl 2-chloro-5-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]amino]benzoate has a molecular weight of 431.30 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-5-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]amino]benzoate is sourced from PubChem (CID 126318297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).