methyl 4-chloro-3-[[2-[(3,4-dimethylphenyl)sulfonyl-methylamino]acetyl]amino]benzoate

C19H21ClN2O5S — CID 38039964

IUPACmethyl 4-chloro-3-[[2-[(3,4-dimethylphenyl)sulfonyl-methylamino]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)CN(C)S(=O)(=O)c2ccc(C)c(C)c2)c1
InChIInChI=1S/C19H21ClN2O5S/c1-12-5-7-15(9-13(12)2)28(25,26)22(3)11-18(23)21-17-10-14(19(24)27-4)6-8-16(17)20/h5-10H,11H2,1-4H3,(H,21,23)
InChIKeyIEAPHRZKIYIIFJ-UHFFFAOYSA-N
MW424.91 g/mol
LogP3.00
Rot. Bonds6

About methyl 4-chloro-3-[[2-[(3,4-dimethylphenyl)sulfonyl-methylamino]acetyl]amino]benzoate

methyl 4-chloro-3-[[2-[(3,4-dimethylphenyl)sulfonyl-methylamino]acetyl]amino]benzoate (PubChem CID 38039964) has the molecular formula C19H21ClN2O5S and a molecular weight of 424.91 g/mol. Its IUPAC name is methyl 4-chloro-3-[[2-[(3,4-dimethylphenyl)sulfonyl-methylamino]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[[2-[(3,4-dimethylphenyl)sulfonyl-methylamino]acetyl]amino]benzoate
PubChem CID38039964
Molecular FormulaC19H21ClN2O5S
Molecular Weight424.91 g/mol
Exact Mass424.09
IUPAC Namemethyl 4-chloro-3-[[2-[(3,4-dimethylphenyl)sulfonyl-methylamino]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)CN(C)S(=O)(=O)c2ccc(C)c(C)c2)c1
InChIInChI=1S/C19H21ClN2O5S/c1-12-5-7-15(9-13(12)2)28(25,26)22(3)11-18(23)21-17-10-14(19(24)27-4)6-8-16(17)20/h5-10H,11H2,1-4H3,(H,21,23)
InChIKeyIEAPHRZKIYIIFJ-UHFFFAOYSA-N
XLogP3.00
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.91
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-chloro-3-[[2-[(3,4-dimethylphenyl)sulfonyl-methylamino]acetyl]amino]benzoate with MolForge

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Related Compounds

methyl 3-[4-[(4-acetylphenyl)sulfonyl-methylamino]butanoylamino]-4-chlorobenzoate
CID 30932748
N-[5-chloro-2-(dimethylamino)phenyl]-2-[(3,4-dimethylphenyl)sulfonyl-methylamino]acetamide
CID 55549796
methyl 4-chloro-3-[[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate
CID 21371834
methyl 4-chloro-3-[[2-(3,4-dimethylphenoxy)acetyl]amino]benzoate
CID 8910012
N-(4-chloro-2,5-dimethoxyphenyl)-2-[methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 2202394
N-(3-chloro-4-cyanophenyl)-2-[(3,4-dimethylphenyl)sulfonyl-methylamino]acetamide
CID 38014178
ethyl 4-[[2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]acetyl]amino]-3-methylbenzoate
CID 100747006
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]acetamide
CID 45375202
N-(3,4-dimethylphenyl)-2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]acetamide
CID 4548442
methyl 4-chloro-3-[[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]benzoate
CID 2209535
methyl 3-[[2-(N-(4-methoxy-3-methylphenyl)sulfonylanilino)acetyl]amino]-4-methylbenzoate
CID 30266507
2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-N-(2,3,4-trifluorophenyl)acetamide
CID 28546744

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[[2-[(3,4-dimethylphenyl)sulfonyl-methylamino]acetyl]amino]benzoate?
The IUPAC name of methyl 4-chloro-3-[[2-[(3,4-dimethylphenyl)sulfonyl-methylamino]acetyl]amino]benzoate (CID 38039964) is methyl 4-chloro-3-[[2-[(3,4-dimethylphenyl)sulfonyl-methylamino]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[[2-[(3,4-dimethylphenyl)sulfonyl-methylamino]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[[2-[(3,4-dimethylphenyl)sulfonyl-methylamino]acetyl]amino]benzoate is COC(=O)c1ccc(Cl)c(NC(=O)CN(C)S(=O)(=O)c2ccc(C)c(C)c2)c1.
What is the InChIKey of methyl 4-chloro-3-[[2-[(3,4-dimethylphenyl)sulfonyl-methylamino]acetyl]amino]benzoate?
The InChIKey is IEAPHRZKIYIIFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O5S/c1-12-5-7-15(9-13(12)2)28(25,26)22(3)11-18(23)21-17-10-14(19(24)27-4)6-8-16(17)20/h5-10H,11H2,1-4H3,(H,21,23).
What are the key properties of methyl 4-chloro-3-[[2-[(3,4-dimethylphenyl)sulfonyl-methylamino]acetyl]amino]benzoate?
methyl 4-chloro-3-[[2-[(3,4-dimethylphenyl)sulfonyl-methylamino]acetyl]amino]benzoate has a molecular weight of 424.91 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[[2-[(3,4-dimethylphenyl)sulfonyl-methylamino]acetyl]amino]benzoate is sourced from PubChem (CID 38039964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).