ethyl 2-chloro-4-[[3-[(2,3-dimethylphenyl)sulfamoyl]-4-methylbenzoyl]amino]benzoate

C25H25ClN2O5S — CID 46770634

IUPACethyl 2-chloro-4-[[3-[(2,3-dimethylphenyl)sulfamoyl]-4-methylbenzoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3cccc(C)c3C)c2)cc1Cl
InChIInChI=1S/C25H25ClN2O5S/c1-5-33-25(30)20-12-11-19(14-21(20)26)27-24(29)18-10-9-16(3)23(13-18)34(31,32)28-22-8-6-7-15(2)17(22)4/h6-14,28H,5H2,1-4H3,(H,27,29)
InChIKeyGMHMSEVJGXMUDH-UHFFFAOYSA-N
MW501.00 g/mol
LogP5.50
Rot. Bonds7

About ethyl 2-chloro-4-[[3-[(2,3-dimethylphenyl)sulfamoyl]-4-methylbenzoyl]amino]benzoate

ethyl 2-chloro-4-[[3-[(2,3-dimethylphenyl)sulfamoyl]-4-methylbenzoyl]amino]benzoate (PubChem CID 46770634) has the molecular formula C25H25ClN2O5S and a molecular weight of 501.00 g/mol. Its IUPAC name is ethyl 2-chloro-4-[[3-[(2,3-dimethylphenyl)sulfamoyl]-4-methylbenzoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-chloro-4-[[3-[(2,3-dimethylphenyl)sulfamoyl]-4-methylbenzoyl]amino]benzoate
PubChem CID46770634
Molecular FormulaC25H25ClN2O5S
Molecular Weight501.00 g/mol
Exact Mass500.12
IUPAC Nameethyl 2-chloro-4-[[3-[(2,3-dimethylphenyl)sulfamoyl]-4-methylbenzoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3cccc(C)c3C)c2)cc1Cl
InChIInChI=1S/C25H25ClN2O5S/c1-5-33-25(30)20-12-11-19(14-21(20)26)27-24(29)18-10-9-16(3)23(13-18)34(31,32)28-22-8-6-7-15(2)17(22)4/h6-14,28H,5H2,1-4H3,(H,27,29)
InChIKeyGMHMSEVJGXMUDH-UHFFFAOYSA-N
XLogP5.50
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.00
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 2-chloro-4-[[3-[(2,3-dimethylphenyl)sulfamoyl]-4-methylbenzoyl]amino]benzoate with MolForge

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Related Compounds

ethyl 2-chloro-4-[[4-methyl-3-[(3-methylphenyl)sulfamoyl]benzoyl]amino]benzoate
CID 28575515
N-[4-[(2-chlorophenyl)sulfamoyl]phenyl]-3-[(2,3-dimethylphenyl)sulfamoyl]-4-methylbenzamide
CID 3692029
3-[(2,3-dimethylphenyl)sulfamoyl]-N-[4-[(2,5-dimethylphenyl)sulfamoyl]phenyl]-4-methylbenzamide
CID 5131811
ethyl 2-chloro-5-[[4-chloro-3-[(4-methylphenyl)sulfamoyl]benzoyl]amino]benzoate
CID 92672233
ethyl 4-[[4-methyl-3-[(3-methylphenyl)sulfamoyl]benzoyl]amino]benzoate
CID 3610783
3-[(2,3-dimethylphenyl)sulfamoyl]-4-methyl-N-(4-piperidin-1-ylsulfonylphenyl)benzamide
CID 3879264
ethyl 2-chloro-4-[[3-(dimethylsulfamoyl)benzoyl]amino]benzoate
CID 100625550
4-chloro-3-[(2,3-dimethylphenyl)sulfamoyl]-N-[4-(naphthalen-1-ylsulfamoyl)phenyl]benzamide
CID 126414644
4-chloro-3-[(2,3-dimethylphenyl)sulfamoyl]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide
CID 99942017
ethyl 3-chloro-4-[[3-[(3,5-dimethylphenyl)sulfamoyl]-4-methylbenzoyl]amino]benzoate
CID 99949190
N-(3-chloro-2-methylphenyl)-3-[(3,4-dimethylphenyl)sulfamoyl]-4-methylbenzamide
CID 126414925
4-methyl-N-(3-methylphenyl)-3-[(2-methylphenyl)sulfamoyl]benzamide
CID 3443148

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-4-[[3-[(2,3-dimethylphenyl)sulfamoyl]-4-methylbenzoyl]amino]benzoate?
The IUPAC name of ethyl 2-chloro-4-[[3-[(2,3-dimethylphenyl)sulfamoyl]-4-methylbenzoyl]amino]benzoate (CID 46770634) is ethyl 2-chloro-4-[[3-[(2,3-dimethylphenyl)sulfamoyl]-4-methylbenzoyl]amino]benzoate.
What is the SMILES notation for ethyl 2-chloro-4-[[3-[(2,3-dimethylphenyl)sulfamoyl]-4-methylbenzoyl]amino]benzoate?
The canonical SMILES for ethyl 2-chloro-4-[[3-[(2,3-dimethylphenyl)sulfamoyl]-4-methylbenzoyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3cccc(C)c3C)c2)cc1Cl.
What is the InChIKey of ethyl 2-chloro-4-[[3-[(2,3-dimethylphenyl)sulfamoyl]-4-methylbenzoyl]amino]benzoate?
The InChIKey is GMHMSEVJGXMUDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN2O5S/c1-5-33-25(30)20-12-11-19(14-21(20)26)27-24(29)18-10-9-16(3)23(13-18)34(31,32)28-22-8-6-7-15(2)17(22)4/h6-14,28H,5H2,1-4H3,(H,27,29).
What are the key properties of ethyl 2-chloro-4-[[3-[(2,3-dimethylphenyl)sulfamoyl]-4-methylbenzoyl]amino]benzoate?
ethyl 2-chloro-4-[[3-[(2,3-dimethylphenyl)sulfamoyl]-4-methylbenzoyl]amino]benzoate has a molecular weight of 501.00 g/mol, XLogP of 5.50, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-4-[[3-[(2,3-dimethylphenyl)sulfamoyl]-4-methylbenzoyl]amino]benzoate is sourced from PubChem (CID 46770634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).