methyl 3-[[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]amino]-2-methylbenzoate

C19H21ClN2O5S — CID 21372786

IUPACmethyl 3-[[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]amino]-2-methylbenzoate
SMILESCOC(=O)c1cccc(NC(=O)CN(c2cccc(Cl)c2C)S(C)(=O)=O)c1C
InChIInChI=1S/C19H21ClN2O5S/c1-12-14(19(24)27-3)7-5-9-16(12)21-18(23)11-22(28(4,25)26)17-10-6-8-15(20)13(17)2/h5-10H,11H2,1-4H3,(H,21,23)
InChIKeySGHUUEOXFHGIQI-UHFFFAOYSA-N
MW424.91 g/mol
LogP3.15
Rot. Bonds6

About methyl 3-[[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]amino]-2-methylbenzoate

methyl 3-[[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]amino]-2-methylbenzoate (PubChem CID 21372786) has the molecular formula C19H21ClN2O5S and a molecular weight of 424.91 g/mol. Its IUPAC name is methyl 3-[[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]amino]-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]amino]-2-methylbenzoate
PubChem CID21372786
Molecular FormulaC19H21ClN2O5S
Molecular Weight424.91 g/mol
Exact Mass424.09
IUPAC Namemethyl 3-[[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]amino]-2-methylbenzoate
SMILESCOC(=O)c1cccc(NC(=O)CN(c2cccc(Cl)c2C)S(C)(=O)=O)c1C
InChIInChI=1S/C19H21ClN2O5S/c1-12-14(19(24)27-3)7-5-9-16(12)21-18(23)11-22(28(4,25)26)17-10-6-8-15(20)13(17)2/h5-10H,11H2,1-4H3,(H,21,23)
InChIKeySGHUUEOXFHGIQI-UHFFFAOYSA-N
XLogP3.15
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.91
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-[[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]amino]-2-methylbenzoate with MolForge

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Related Compounds

methyl 3-[[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]amino]-2-methylbenzoate
CID 21371889
methyl 3-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]-2-methylbenzoate
CID 2209012
methyl 3-[[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-2-methylbenzoate
CID 126253872
methyl 2-methyl-3-[[2-(N-methylsulfonylanilino)acetyl]amino]benzoate
CID 21372789
2-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-naphthalen-1-ylacetamide
CID 1105251
methyl 2-methyl-3-[[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]benzoate
CID 126270185
ethyl 2-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]amino]benzoate
CID 1120560
methyl 3-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-2-methylbenzoate
CID 2210187
methyl 3-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]amino]-2-methylbenzoate
CID 2970076
2-(2,3-dimethyl-N-methylsulfonylanilino)-N-(2,3-dimethylphenyl)acetamide
CID 3383232
methyl 2-[[2-(2-fluoroanilino)-2-oxoethyl]-methylsulfonylamino]benzoate
CID 113155909
2-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-(4-fluorophenyl)acetamide
CID 1338522

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]amino]-2-methylbenzoate?
The IUPAC name of methyl 3-[[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]amino]-2-methylbenzoate (CID 21372786) is methyl 3-[[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]amino]-2-methylbenzoate.
What is the SMILES notation for methyl 3-[[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]amino]-2-methylbenzoate?
The canonical SMILES for methyl 3-[[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]amino]-2-methylbenzoate is COC(=O)c1cccc(NC(=O)CN(c2cccc(Cl)c2C)S(C)(=O)=O)c1C.
What is the InChIKey of methyl 3-[[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]amino]-2-methylbenzoate?
The InChIKey is SGHUUEOXFHGIQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O5S/c1-12-14(19(24)27-3)7-5-9-16(12)21-18(23)11-22(28(4,25)26)17-10-6-8-15(20)13(17)2/h5-10H,11H2,1-4H3,(H,21,23).
What are the key properties of methyl 3-[[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]amino]-2-methylbenzoate?
methyl 3-[[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]amino]-2-methylbenzoate has a molecular weight of 424.91 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]amino]-2-methylbenzoate is sourced from PubChem (CID 21372786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).