methyl 2-chloro-5-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]benzoate

C20H24ClN3O5S — CID 92663899

IUPACmethyl 2-chloro-5-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]benzoate
SMILESCOC(=O)c1cc(NC(=O)CN(c2cc(C)ccc2C)S(=O)(=O)N(C)C)ccc1Cl
InChIInChI=1S/C20H24ClN3O5S/c1-13-6-7-14(2)18(10-13)24(30(27,28)23(3)4)12-19(25)22-15-8-9-17(21)16(11-15)20(26)29-5/h6-11H,12H2,1-5H3,(H,22,25)
InChIKeyLPXQUGJGFGGCFY-UHFFFAOYSA-N
MW453.95 g/mol
LogP2.99
Rot. Bonds7

About methyl 2-chloro-5-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]benzoate

methyl 2-chloro-5-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]benzoate (PubChem CID 92663899) has the molecular formula C20H24ClN3O5S and a molecular weight of 453.95 g/mol. Its IUPAC name is methyl 2-chloro-5-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-5-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]benzoate
PubChem CID92663899
Molecular FormulaC20H24ClN3O5S
Molecular Weight453.95 g/mol
Exact Mass453.11
IUPAC Namemethyl 2-chloro-5-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]benzoate
SMILESCOC(=O)c1cc(NC(=O)CN(c2cc(C)ccc2C)S(=O)(=O)N(C)C)ccc1Cl
InChIInChI=1S/C20H24ClN3O5S/c1-13-6-7-14(2)18(10-13)24(30(27,28)23(3)4)12-19(25)22-15-8-9-17(21)16(11-15)20(26)29-5/h6-11H,12H2,1-5H3,(H,22,25)
InChIKeyLPXQUGJGFGGCFY-UHFFFAOYSA-N
XLogP2.99
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.95
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-chloro-5-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]benzoate with MolForge

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Related Compounds

N-(3-chlorophenyl)-2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetamide
CID 92663794
methyl 5-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]amino]-2-chlorobenzoate
CID 21371915
2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]-N-(3-methoxyphenyl)acetamide
CID 53282064
N-[4-[(3-chloro-4-methylphenyl)sulfamoyl]phenyl]-2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetamide
CID 18891020
2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]-N-(4-phenoxyphenyl)acetamide
CID 92663800
methyl 5-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]amino]-2-chlorobenzoate
CID 126269807
ethyl 2-chloro-5-[[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]benzoate
CID 92677264
methyl 2-chloro-5-[[2-(4-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate
CID 126413122
methyl 2-chloro-5-[[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate
CID 21372677
methyl 2-chloro-5-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]amino]benzoate
CID 126318297
ethyl 2-chloro-5-[[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]benzoate
CID 30398314
methyl 2-chloro-5-[[2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate
CID 21371829

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-5-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]benzoate?
The IUPAC name of methyl 2-chloro-5-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]benzoate (CID 92663899) is methyl 2-chloro-5-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-chloro-5-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]benzoate?
The canonical SMILES for methyl 2-chloro-5-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]benzoate is COC(=O)c1cc(NC(=O)CN(c2cc(C)ccc2C)S(=O)(=O)N(C)C)ccc1Cl.
What is the InChIKey of methyl 2-chloro-5-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]benzoate?
The InChIKey is LPXQUGJGFGGCFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN3O5S/c1-13-6-7-14(2)18(10-13)24(30(27,28)23(3)4)12-19(25)22-15-8-9-17(21)16(11-15)20(26)29-5/h6-11H,12H2,1-5H3,(H,22,25).
What are the key properties of methyl 2-chloro-5-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]benzoate?
methyl 2-chloro-5-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]benzoate has a molecular weight of 453.95 g/mol, XLogP of 2.99, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-5-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]benzoate is sourced from PubChem (CID 92663899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).