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

C18H18Cl2N2O5S — CID 21371889

IUPACmethyl 3-[[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]amino]-2-methylbenzoate
SMILESCOC(=O)c1cccc(NC(=O)CN(c2cccc(Cl)c2Cl)S(C)(=O)=O)c1C
InChIInChI=1S/C18H18Cl2N2O5S/c1-11-12(18(24)27-2)6-4-8-14(11)21-16(23)10-22(28(3,25)26)15-9-5-7-13(19)17(15)20/h4-9H,10H2,1-3H3,(H,21,23)
InChIKeyGKVIGGUENUNCLF-UHFFFAOYSA-N
MW445.32 g/mol
LogP3.49
Rot. Bonds6

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

methyl 3-[[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]amino]-2-methylbenzoate (PubChem CID 21371889) has the molecular formula C18H18Cl2N2O5S and a molecular weight of 445.32 g/mol. Its IUPAC name is methyl 3-[[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]amino]-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]amino]-2-methylbenzoate
PubChem CID21371889
Molecular FormulaC18H18Cl2N2O5S
Molecular Weight445.32 g/mol
Exact Mass444.03
IUPAC Namemethyl 3-[[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]amino]-2-methylbenzoate
SMILESCOC(=O)c1cccc(NC(=O)CN(c2cccc(Cl)c2Cl)S(C)(=O)=O)c1C
InChIInChI=1S/C18H18Cl2N2O5S/c1-11-12(18(24)27-2)6-4-8-14(11)21-16(23)10-22(28(3,25)26)15-9-5-7-13(19)17(15)20/h4-9H,10H2,1-3H3,(H,21,23)
InChIKeyGKVIGGUENUNCLF-UHFFFAOYSA-N
XLogP3.49
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.32
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]amino]-2-methylbenzoate
CID 21372786
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
N-(2,3-dichlorophenyl)-2-(2,4,5-trichloro-N-methylsulfonylanilino)acetamide
CID 2233147
methyl 2-methyl-3-[[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]benzoate
CID 126270185
2-(2,3-dichloro-N-methylsulfonylanilino)-N-[2-(pyrrolidine-1-carbonyl)phenyl]acetamide
CID 1317655
2-(2,3-dichloro-N-methylsulfonylanilino)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 1321054
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
N-butyl-2-[[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]amino]benzamide
CID 21372765

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]amino]-2-methylbenzoate?
The IUPAC name of methyl 3-[[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]amino]-2-methylbenzoate (CID 21371889) is methyl 3-[[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]amino]-2-methylbenzoate.
What is the SMILES notation for methyl 3-[[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]amino]-2-methylbenzoate?
The canonical SMILES for methyl 3-[[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]amino]-2-methylbenzoate is COC(=O)c1cccc(NC(=O)CN(c2cccc(Cl)c2Cl)S(C)(=O)=O)c1C.
What is the InChIKey of methyl 3-[[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]amino]-2-methylbenzoate?
The InChIKey is GKVIGGUENUNCLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2N2O5S/c1-11-12(18(24)27-2)6-4-8-14(11)21-16(23)10-22(28(3,25)26)15-9-5-7-13(19)17(15)20/h4-9H,10H2,1-3H3,(H,21,23).
What are the key properties of methyl 3-[[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]amino]-2-methylbenzoate?
methyl 3-[[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]amino]-2-methylbenzoate has a molecular weight of 445.32 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]amino]-2-methylbenzoate is sourced from PubChem (CID 21371889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).