methyl 4-chloro-3-[[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]benzoate

C23H21ClN2O6S — CID 1297421

IUPACmethyl 4-chloro-3-[[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(OC)cc2)c1
InChIInChI=1S/C23H21ClN2O6S/c1-31-18-9-11-19(12-10-18)33(29,30)26(17-6-4-3-5-7-17)15-22(27)25-21-14-16(23(28)32-2)8-13-20(21)24/h3-14H,15H2,1-2H3,(H,25,27)
InChIKeyOLHRMQGPWBCTTF-UHFFFAOYSA-N
MW488.95 g/mol
LogP3.97
Rot. Bonds8

About methyl 4-chloro-3-[[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]benzoate

methyl 4-chloro-3-[[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]benzoate (PubChem CID 1297421) has the molecular formula C23H21ClN2O6S and a molecular weight of 488.95 g/mol. Its IUPAC name is methyl 4-chloro-3-[[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]benzoate
PubChem CID1297421
Molecular FormulaC23H21ClN2O6S
Molecular Weight488.95 g/mol
Exact Mass488.08
IUPAC Namemethyl 4-chloro-3-[[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(OC)cc2)c1
InChIInChI=1S/C23H21ClN2O6S/c1-31-18-9-11-19(12-10-18)33(29,30)26(17-6-4-3-5-7-17)15-22(27)25-21-14-16(23(28)32-2)8-13-20(21)24/h3-14H,15H2,1-2H3,(H,25,27)
InChIKeyOLHRMQGPWBCTTF-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 4-chloro-3-[[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]benzoate?
The IUPAC name of methyl 4-chloro-3-[[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]benzoate (CID 1297421) is methyl 4-chloro-3-[[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]benzoate is COC(=O)c1ccc(Cl)c(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(OC)cc2)c1.
What is the InChIKey of methyl 4-chloro-3-[[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]benzoate?
The InChIKey is OLHRMQGPWBCTTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN2O6S/c1-31-18-9-11-19(12-10-18)33(29,30)26(17-6-4-3-5-7-17)15-22(27)25-21-14-16(23(28)32-2)8-13-20(21)24/h3-14H,15H2,1-2H3,(H,25,27).
What are the key properties of methyl 4-chloro-3-[[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]benzoate?
methyl 4-chloro-3-[[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]benzoate 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 4-chloro-3-[[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]benzoate is sourced from PubChem (CID 1297421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).