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Methyl 3-[[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-2-methylbenzoate

C18H18Cl2N2O5S — CID 126253872

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACmethyl 3-[[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-2-methylbenzoate
SMILESCOC(=O)c1cccc(NC(=O)CN(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)c1C
InChIInChI=1S/C18H18Cl2N2O5S/c1-11-15(18(24)27-2)5-4-6-16(11)21-17(23)10-22(28(3,25)26)14-8-12(19)7-13(20)9-14/h4-9H,10H2,1-3H3,(H,21,23)
InChIKeyAOMWETBFAXRIDP-UHFFFAOYSA-N
MW445.32 g/mol
LogP3.49
Rot. Bonds6

About Methyl 3-[[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-2-methylbenzoate

Methyl 3-[[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-2-methylbenzoate (PubChem CID 126253872) has the molecular formula C18H18Cl2N2O5S and a molecular weight of 445.32 g/mol. Its IUPAC name is methyl 3-[[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-2-methylbenzoate.

Molecular Properties

Compound NameMethyl 3-[[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-2-methylbenzoate
PubChem CID126253872
Molecular FormulaC18H18Cl2N2O5S
Molecular Weight445.32 g/mol
Exact Mass444.03
IUPAC Namemethyl 3-[[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-2-methylbenzoate
SMILESCOC(=O)c1cccc(NC(=O)CN(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)c1C
InChIInChI=1S/C18H18Cl2N2O5S/c1-11-15(18(24)27-2)5-4-6-16(11)21-17(23)10-22(28(3,25)26)14-8-12(19)7-13(20)9-14/h4-9H,10H2,1-3H3,(H,21,23)
InChIKeyAOMWETBFAXRIDP-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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Frequently Asked Questions

What is the IUPAC name of Methyl 3-[[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-2-methylbenzoate?
The IUPAC name of Methyl 3-[[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-2-methylbenzoate (CID 126253872) is methyl 3-[[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-2-methylbenzoate.
What is the SMILES notation for Methyl 3-[[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-2-methylbenzoate?
The canonical SMILES for Methyl 3-[[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-2-methylbenzoate is COC(=O)c1cccc(NC(=O)CN(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)c1C.
What is the InChIKey of Methyl 3-[[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-2-methylbenzoate?
The InChIKey is AOMWETBFAXRIDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2N2O5S/c1-11-15(18(24)27-2)5-4-6-16(11)21-17(23)10-22(28(3,25)26)14-8-12(19)7-13(20)9-14/h4-9H,10H2,1-3H3,(H,21,23).
What are the key properties of Methyl 3-[[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-2-methylbenzoate?
Methyl 3-[[2-(3,5-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-(3,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-2-methylbenzoate is sourced from PubChem (CID 126253872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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