methyl 2-[[2-[(4-chlorophenyl)sulfonyl-[(2,6-dichlorophenyl)methyl]amino]acetyl]amino]benzoate

C23H19Cl3N2O5S — CID 126061698

IUPACmethyl 2-[[2-[(4-chlorophenyl)sulfonyl-[(2,6-dichlorophenyl)methyl]amino]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CN(Cc1c(Cl)cccc1Cl)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C23H19Cl3N2O5S/c1-33-23(30)17-5-2-3-8-21(17)27-22(29)14-28(13-18-19(25)6-4-7-20(18)26)34(31,32)16-11-9-15(24)10-12-16/h2-12H,13-14H2,1H3,(H,27,29)
InChIKeyDQJDRAQRQPIDOT-UHFFFAOYSA-N
MW541.84 g/mol
LogP5.26
Rot. Bonds8

About methyl 2-[[2-[(4-chlorophenyl)sulfonyl-[(2,6-dichlorophenyl)methyl]amino]acetyl]amino]benzoate

methyl 2-[[2-[(4-chlorophenyl)sulfonyl-[(2,6-dichlorophenyl)methyl]amino]acetyl]amino]benzoate (PubChem CID 126061698) has the molecular formula C23H19Cl3N2O5S and a molecular weight of 541.84 g/mol. Its IUPAC name is methyl 2-[[2-[(4-chlorophenyl)sulfonyl-[(2,6-dichlorophenyl)methyl]amino]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[(4-chlorophenyl)sulfonyl-[(2,6-dichlorophenyl)methyl]amino]acetyl]amino]benzoate
PubChem CID126061698
Molecular FormulaC23H19Cl3N2O5S
Molecular Weight541.84 g/mol
Exact Mass540.01
IUPAC Namemethyl 2-[[2-[(4-chlorophenyl)sulfonyl-[(2,6-dichlorophenyl)methyl]amino]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CN(Cc1c(Cl)cccc1Cl)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C23H19Cl3N2O5S/c1-33-23(30)17-5-2-3-8-21(17)27-22(29)14-28(13-18-19(25)6-4-7-20(18)26)34(31,32)16-11-9-15(24)10-12-16/h2-12H,13-14H2,1H3,(H,27,29)
InChIKeyDQJDRAQRQPIDOT-UHFFFAOYSA-N
XLogP5.26
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.84
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[[2-[(4-chlorophenyl)sulfonyl-[(2,6-dichlorophenyl)methyl]amino]acetyl]amino]benzoate with MolForge

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Related Compounds

methyl 2-[[2-[(4-chlorophenyl)sulfonyl-ethylamino]acetyl]amino]benzoate
CID 2235771
N-(3-chloro-2-methylphenyl)-2-[(4-chlorophenyl)sulfonyl-[(2,6-dichlorophenyl)methyl]amino]acetamide
CID 126062385
2-[(4-chlorophenyl)sulfonyl-[(2,6-dichlorophenyl)methyl]amino]-N-(2-methoxy-5-methylphenyl)acetamide
CID 126064839
methyl 2-[[2-[(2,5-dichlorophenyl)sulfonyl-ethylamino]acetyl]amino]benzoate
CID 45371987
2-[(4-chlorophenyl)sulfonyl-[(2,6-dichlorophenyl)methyl]amino]-N-(3-methylsulfanylphenyl)acetamide
CID 126061916
2-[(4-chlorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-N-(2,3-dichlorophenyl)acetamide
CID 4609360
2-[(2-chloro-6-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(5-chloro-2-methoxyphenyl)acetamide
CID 126013776
methyl 2-[[2-[(4-chlorophenyl)methyl-methylamino]acetyl]amino]benzoate
CID 40710844
2-[(2-chloro-6-fluorophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-(2,6-diethylphenyl)acetamide
CID 126332352
2-[(3-chlorophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-(2,3-dichlorophenyl)acetamide
CID 126066964
N-(3-chlorophenyl)-2-[(2,6-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 126012010
methyl 2-[[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate
CID 30172009

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(4-chlorophenyl)sulfonyl-[(2,6-dichlorophenyl)methyl]amino]acetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-[(4-chlorophenyl)sulfonyl-[(2,6-dichlorophenyl)methyl]amino]acetyl]amino]benzoate (CID 126061698) is methyl 2-[[2-[(4-chlorophenyl)sulfonyl-[(2,6-dichlorophenyl)methyl]amino]acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-[(4-chlorophenyl)sulfonyl-[(2,6-dichlorophenyl)methyl]amino]acetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-[(4-chlorophenyl)sulfonyl-[(2,6-dichlorophenyl)methyl]amino]acetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)CN(Cc1c(Cl)cccc1Cl)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of methyl 2-[[2-[(4-chlorophenyl)sulfonyl-[(2,6-dichlorophenyl)methyl]amino]acetyl]amino]benzoate?
The InChIKey is DQJDRAQRQPIDOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl3N2O5S/c1-33-23(30)17-5-2-3-8-21(17)27-22(29)14-28(13-18-19(25)6-4-7-20(18)26)34(31,32)16-11-9-15(24)10-12-16/h2-12H,13-14H2,1H3,(H,27,29).
What are the key properties of methyl 2-[[2-[(4-chlorophenyl)sulfonyl-[(2,6-dichlorophenyl)methyl]amino]acetyl]amino]benzoate?
methyl 2-[[2-[(4-chlorophenyl)sulfonyl-[(2,6-dichlorophenyl)methyl]amino]acetyl]amino]benzoate has a molecular weight of 541.84 g/mol, XLogP of 5.26, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(4-chlorophenyl)sulfonyl-[(2,6-dichlorophenyl)methyl]amino]acetyl]amino]benzoate is sourced from PubChem (CID 126061698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).