ethyl 3-chloro-4-[[3-[(3,5-dimethylphenyl)sulfamoyl]-4-methylbenzoyl]amino]benzoate

C25H25ClN2O5S — CID 99949190

IUPACethyl 3-chloro-4-[[3-[(3,5-dimethylphenyl)sulfamoyl]-4-methylbenzoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3cc(C)cc(C)c3)c2)c(Cl)c1
InChIInChI=1S/C25H25ClN2O5S/c1-5-33-25(30)19-8-9-22(21(26)13-19)27-24(29)18-7-6-17(4)23(14-18)34(31,32)28-20-11-15(2)10-16(3)12-20/h6-14,28H,5H2,1-4H3,(H,27,29)
InChIKeyMEOANGOZENPBCG-UHFFFAOYSA-N
MW501.00 g/mol
LogP5.50
Rot. Bonds7

About ethyl 3-chloro-4-[[3-[(3,5-dimethylphenyl)sulfamoyl]-4-methylbenzoyl]amino]benzoate

ethyl 3-chloro-4-[[3-[(3,5-dimethylphenyl)sulfamoyl]-4-methylbenzoyl]amino]benzoate (PubChem CID 99949190) has the molecular formula C25H25ClN2O5S and a molecular weight of 501.00 g/mol. Its IUPAC name is ethyl 3-chloro-4-[[3-[(3,5-dimethylphenyl)sulfamoyl]-4-methylbenzoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-chloro-4-[[3-[(3,5-dimethylphenyl)sulfamoyl]-4-methylbenzoyl]amino]benzoate
PubChem CID99949190
Molecular FormulaC25H25ClN2O5S
Molecular Weight501.00 g/mol
Exact Mass500.12
IUPAC Nameethyl 3-chloro-4-[[3-[(3,5-dimethylphenyl)sulfamoyl]-4-methylbenzoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3cc(C)cc(C)c3)c2)c(Cl)c1
InChIInChI=1S/C25H25ClN2O5S/c1-5-33-25(30)19-8-9-22(21(26)13-19)27-24(29)18-7-6-17(4)23(14-18)34(31,32)28-20-11-15(2)10-16(3)12-20/h6-14,28H,5H2,1-4H3,(H,27,29)
InChIKeyMEOANGOZENPBCG-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 3-chloro-4-[[3-[(3,5-dimethylphenyl)sulfamoyl]-4-methylbenzoyl]amino]benzoate with MolForge

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Related Compounds

ethyl 4-[[4-methyl-3-[(3-methylphenyl)sulfamoyl]benzoyl]amino]benzoate
CID 3610783
ethyl 2-chloro-4-[[4-methyl-3-[(3-methylphenyl)sulfamoyl]benzoyl]amino]benzoate
CID 28575515
4-chloro-3-[(3,5-dimethylphenyl)sulfamoyl]-N-(4-iodo-2-methylphenyl)benzamide
CID 3587914
ethyl 4-benzamido-3-chlorobenzoate
CID 28634288
methyl 4-chloro-3-[[3-[(3,4-dimethylphenyl)sulfamoyl]-4-methylbenzoyl]amino]benzoate
CID 4207135
N-(2-chlorophenyl)-3-[(3,4-dimethylphenyl)sulfamoyl]-4-methylbenzamide
CID 1241946
N-(3,5-dimethylphenyl)-3-[(2,4-dimethylphenyl)sulfamoyl]-4-methylbenzamide
CID 3891119
4-chloro-3-[(3,5-dimethylphenyl)sulfamoyl]-N-[2-(propylcarbamoyl)phenyl]benzamide
CID 126413232
ethyl 2-chloro-4-[[3-[(2,3-dimethylphenyl)sulfamoyl]-4-methylbenzoyl]amino]benzoate
CID 46770634
N-(2-chlorophenyl)-3-[(2,4-dimethylphenyl)sulfamoyl]-4-methylbenzamide
CID 126385388
N-[(2,4-dichlorophenyl)methyl]-3-[(3,5-dimethylphenyl)sulfamoyl]-4-methylbenzamide
CID 126413823
ethyl 2-chloro-5-[[4-chloro-3-[(4-methylphenyl)sulfamoyl]benzoyl]amino]benzoate
CID 92672233

Frequently Asked Questions

What is the IUPAC name of ethyl 3-chloro-4-[[3-[(3,5-dimethylphenyl)sulfamoyl]-4-methylbenzoyl]amino]benzoate?
The IUPAC name of ethyl 3-chloro-4-[[3-[(3,5-dimethylphenyl)sulfamoyl]-4-methylbenzoyl]amino]benzoate (CID 99949190) is ethyl 3-chloro-4-[[3-[(3,5-dimethylphenyl)sulfamoyl]-4-methylbenzoyl]amino]benzoate.
What is the SMILES notation for ethyl 3-chloro-4-[[3-[(3,5-dimethylphenyl)sulfamoyl]-4-methylbenzoyl]amino]benzoate?
The canonical SMILES for ethyl 3-chloro-4-[[3-[(3,5-dimethylphenyl)sulfamoyl]-4-methylbenzoyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3cc(C)cc(C)c3)c2)c(Cl)c1.
What is the InChIKey of ethyl 3-chloro-4-[[3-[(3,5-dimethylphenyl)sulfamoyl]-4-methylbenzoyl]amino]benzoate?
The InChIKey is MEOANGOZENPBCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN2O5S/c1-5-33-25(30)19-8-9-22(21(26)13-19)27-24(29)18-7-6-17(4)23(14-18)34(31,32)28-20-11-15(2)10-16(3)12-20/h6-14,28H,5H2,1-4H3,(H,27,29).
What are the key properties of ethyl 3-chloro-4-[[3-[(3,5-dimethylphenyl)sulfamoyl]-4-methylbenzoyl]amino]benzoate?
ethyl 3-chloro-4-[[3-[(3,5-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 3-chloro-4-[[3-[(3,5-dimethylphenyl)sulfamoyl]-4-methylbenzoyl]amino]benzoate is sourced from PubChem (CID 99949190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).