methyl 2-[[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate

C23H20Cl2N2O5S — CID 30172009

IUPACmethyl 2-[[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C23H20Cl2N2O5S/c1-15-7-9-19(10-8-15)33(30,31)27(18-12-16(24)11-17(25)13-18)14-22(28)26-21-6-4-3-5-20(21)23(29)32-2/h3-13H,14H2,1-2H3,(H,26,28)
InChIKeyHHEIYKNIYFPGKJ-UHFFFAOYSA-N
MW507.40 g/mol
LogP4.92
Rot. Bonds7

About methyl 2-[[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate

methyl 2-[[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate (PubChem CID 30172009) has the molecular formula C23H20Cl2N2O5S and a molecular weight of 507.40 g/mol. Its IUPAC name is methyl 2-[[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate
PubChem CID30172009
Molecular FormulaC23H20Cl2N2O5S
Molecular Weight507.40 g/mol
Exact Mass506.05
IUPAC Namemethyl 2-[[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C23H20Cl2N2O5S/c1-15-7-9-19(10-8-15)33(30,31)27(18-12-16(24)11-17(25)13-18)14-22(28)26-21-6-4-3-5-20(21)23(29)32-2/h3-13H,14H2,1-2H3,(H,26,28)
InChIKeyHHEIYKNIYFPGKJ-UHFFFAOYSA-N
XLogP4.92
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.40
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate with MolForge

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Related Compounds

2-[[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoic acid
CID 51344434
2-[[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methoxyethyl)benzamide
CID 126265123
N-(2-bromophenyl)-2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 43891686
2-[N-(benzenesulfonyl)-3,5-dichloroanilino]-N-(2-methoxy-5-methylphenyl)acetamide
CID 2897139
ethyl 2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate
CID 30173015
methyl 3-[[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-2-methylbenzoate
CID 126253872
N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 43894578
methyl 2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]amino]benzoate
CID 1357188
2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)-N-(4-ethylphenyl)acetamide
CID 126032259
2-[[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbenzamide
CID 126034892
methyl 5-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]amino]-2-chlorobenzoate
CID 126269807
methyl 2-[[2-[(4-chlorophenyl)sulfonyl-ethylamino]acetyl]amino]benzoate
CID 2235771

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate (CID 30172009) is methyl 2-[[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)CN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 2-[[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate?
The InChIKey is HHEIYKNIYFPGKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2N2O5S/c1-15-7-9-19(10-8-15)33(30,31)27(18-12-16(24)11-17(25)13-18)14-22(28)26-21-6-4-3-5-20(21)23(29)32-2/h3-13H,14H2,1-2H3,(H,26,28).
What are the key properties of methyl 2-[[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate?
methyl 2-[[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate has a molecular weight of 507.40 g/mol, XLogP of 4.92, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate is sourced from PubChem (CID 30172009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).