ethyl 2-chloro-5-[[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]benzoate

C20H23ClN2O5S — CID 99952351

IUPACethyl 2-chloro-5-[[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]benzoate
SMILESCCOC(=O)c1cc(NC(=O)CN(c2cc(C)cc(C)c2)S(C)(=O)=O)ccc1Cl
InChIInChI=1S/C20H23ClN2O5S/c1-5-28-20(25)17-11-15(6-7-18(17)21)22-19(24)12-23(29(4,26)27)16-9-13(2)8-14(3)10-16/h6-11H,5,12H2,1-4H3,(H,22,24)
InChIKeyXGQMLNPJBPXNOT-UHFFFAOYSA-N
MW438.93 g/mol
LogP3.54
Rot. Bonds7

About ethyl 2-chloro-5-[[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]benzoate

ethyl 2-chloro-5-[[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]benzoate (PubChem CID 99952351) has the molecular formula C20H23ClN2O5S and a molecular weight of 438.93 g/mol. Its IUPAC name is ethyl 2-chloro-5-[[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-chloro-5-[[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]benzoate
PubChem CID99952351
Molecular FormulaC20H23ClN2O5S
Molecular Weight438.93 g/mol
Exact Mass438.10
IUPAC Nameethyl 2-chloro-5-[[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]benzoate
SMILESCCOC(=O)c1cc(NC(=O)CN(c2cc(C)cc(C)c2)S(C)(=O)=O)ccc1Cl
InChIInChI=1S/C20H23ClN2O5S/c1-5-28-20(25)17-11-15(6-7-18(17)21)22-19(24)12-23(29(4,26)27)16-9-13(2)8-14(3)10-16/h6-11H,5,12H2,1-4H3,(H,22,24)
InChIKeyXGQMLNPJBPXNOT-UHFFFAOYSA-N
XLogP3.54
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.93
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2-chloro-5-[[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]benzoate with MolForge

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Related Compounds

ethyl 2-chloro-5-[[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]benzoate
CID 28635600
ethyl 2-chloro-5-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]benzoate
CID 46764450
ethyl 2-chloro-5-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]amino]benzoate
CID 92671753
ethyl 2-chloro-5-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]benzoate
CID 30393496
ethyl 2-chloro-5-[[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]benzoate
CID 30398314
ethyl 2-chloro-5-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]benzoate
CID 99951269
N-(4-chlorophenyl)-2-(3,5-dimethyl-N-methylsulfonylanilino)acetamide
CID 51343114
ethyl 4-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]amino]-2-chlorobenzoate
CID 28635517
ethyl 4-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]amino]-2-chlorobenzoate
CID 30394625
2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(4-ethoxyphenyl)acetamide
CID 51343121
ethyl 2-chloro-4-[[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]benzoate
CID 43908719
methyl 4-[[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]benzoate
CID 113153979

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-5-[[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]benzoate?
The IUPAC name of ethyl 2-chloro-5-[[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]benzoate (CID 99952351) is ethyl 2-chloro-5-[[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]benzoate.
What is the SMILES notation for ethyl 2-chloro-5-[[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]benzoate?
The canonical SMILES for ethyl 2-chloro-5-[[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]benzoate is CCOC(=O)c1cc(NC(=O)CN(c2cc(C)cc(C)c2)S(C)(=O)=O)ccc1Cl.
What is the InChIKey of ethyl 2-chloro-5-[[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]benzoate?
The InChIKey is XGQMLNPJBPXNOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O5S/c1-5-28-20(25)17-11-15(6-7-18(17)21)22-19(24)12-23(29(4,26)27)16-9-13(2)8-14(3)10-16/h6-11H,5,12H2,1-4H3,(H,22,24).
What are the key properties of ethyl 2-chloro-5-[[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]benzoate?
ethyl 2-chloro-5-[[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]benzoate has a molecular weight of 438.93 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-5-[[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]benzoate is sourced from PubChem (CID 99952351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).