methyl 5-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]amino]-2-chlorobenzoate

C23H21ClN2O6S — CID 1295791

IUPACmethyl 5-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]amino]-2-chlorobenzoate
SMILESCOC(=O)c1cc(NC(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccccc2)ccc1Cl
InChIInChI=1S/C23H21ClN2O6S/c1-31-21-11-7-6-10-20(21)26(33(29,30)17-8-4-3-5-9-17)15-22(27)25-16-12-13-19(24)18(14-16)23(28)32-2/h3-14H,15H2,1-2H3,(H,25,27)
InChIKeyGLVDLNJKNKWXKX-UHFFFAOYSA-N
MW488.95 g/mol
LogP3.97
Rot. Bonds8

About methyl 5-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]amino]-2-chlorobenzoate

methyl 5-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]amino]-2-chlorobenzoate (PubChem CID 1295791) has the molecular formula C23H21ClN2O6S and a molecular weight of 488.95 g/mol. Its IUPAC name is methyl 5-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]amino]-2-chlorobenzoate.

Molecular Properties

Compound Namemethyl 5-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]amino]-2-chlorobenzoate
PubChem CID1295791
Molecular FormulaC23H21ClN2O6S
Molecular Weight488.95 g/mol
Exact Mass488.08
IUPAC Namemethyl 5-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]amino]-2-chlorobenzoate
SMILESCOC(=O)c1cc(NC(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccccc2)ccc1Cl
InChIInChI=1S/C23H21ClN2O6S/c1-31-21-11-7-6-10-20(21)26(33(29,30)17-8-4-3-5-9-17)15-22(27)25-16-12-13-19(24)18(14-16)23(28)32-2/h3-14H,15H2,1-2H3,(H,25,27)
InChIKeyGLVDLNJKNKWXKX-UHFFFAOYSA-N
XLogP3.97
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.95
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]amino]-2-chlorobenzoate?
The IUPAC name of methyl 5-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]amino]-2-chlorobenzoate (CID 1295791) is methyl 5-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]amino]-2-chlorobenzoate.
What is the SMILES notation for methyl 5-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]amino]-2-chlorobenzoate?
The canonical SMILES for methyl 5-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]amino]-2-chlorobenzoate is COC(=O)c1cc(NC(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccccc2)ccc1Cl.
What is the InChIKey of methyl 5-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]amino]-2-chlorobenzoate?
The InChIKey is GLVDLNJKNKWXKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN2O6S/c1-31-21-11-7-6-10-20(21)26(33(29,30)17-8-4-3-5-9-17)15-22(27)25-16-12-13-19(24)18(14-16)23(28)32-2/h3-14H,15H2,1-2H3,(H,25,27).
What are the key properties of methyl 5-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]amino]-2-chlorobenzoate?
methyl 5-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]amino]-2-chlorobenzoate has a molecular weight of 488.95 g/mol, XLogP of 3.97, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]amino]-2-chlorobenzoate is sourced from PubChem (CID 1295791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).