methyl 4-[[2-[(4-chlorophenyl)sulfonyl-cyclohexylamino]acetyl]amino]benzoate

C22H25ClN2O5S — CID 2909473

IUPACmethyl 4-[[2-[(4-chlorophenyl)sulfonyl-cyclohexylamino]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H25ClN2O5S/c1-30-22(27)16-7-11-18(12-8-16)24-21(26)15-25(19-5-3-2-4-6-19)31(28,29)20-13-9-17(23)10-14-20/h7-14,19H,2-6,15H2,1H3,(H,24,26)
InChIKeyAUSGFGWOAMOSMI-UHFFFAOYSA-N
MW464.97 g/mol
LogP4.09
Rot. Bonds7

About methyl 4-[[2-[(4-chlorophenyl)sulfonyl-cyclohexylamino]acetyl]amino]benzoate

methyl 4-[[2-[(4-chlorophenyl)sulfonyl-cyclohexylamino]acetyl]amino]benzoate (PubChem CID 2909473) has the molecular formula C22H25ClN2O5S and a molecular weight of 464.97 g/mol. Its IUPAC name is methyl 4-[[2-[(4-chlorophenyl)sulfonyl-cyclohexylamino]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[(4-chlorophenyl)sulfonyl-cyclohexylamino]acetyl]amino]benzoate
PubChem CID2909473
Molecular FormulaC22H25ClN2O5S
Molecular Weight464.97 g/mol
Exact Mass464.12
IUPAC Namemethyl 4-[[2-[(4-chlorophenyl)sulfonyl-cyclohexylamino]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H25ClN2O5S/c1-30-22(27)16-7-11-18(12-8-16)24-21(26)15-25(19-5-3-2-4-6-19)31(28,29)20-13-9-17(23)10-14-20/h7-14,19H,2-6,15H2,1H3,(H,24,26)
InChIKeyAUSGFGWOAMOSMI-UHFFFAOYSA-N
XLogP4.09
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.97
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[2-[(4-chlorophenyl)sulfonyl-cyclohexylamino]acetyl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[cyclohexyl-[2-(3-methylanilino)-2-oxoethyl]sulfamoyl]benzoate
CID 1169069
methyl 4-[[2-[cyclopentyl(methylsulfonyl)amino]acetyl]amino]benzoate
CID 113148971
methyl 4-[cyclohexyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfamoyl]benzoate
CID 1169072
N-(3-bromophenyl)-2-[(4-chlorophenyl)sulfonyl-cyclohexylamino]acetamide
CID 1002076
2-[(4-chlorophenyl)sulfonyl-cyclohexylamino]-N-(2-methylphenyl)acetamide
CID 1002059
2-[(4-bromophenyl)sulfonyl-cyclohexylamino]-N-(4-ethylphenyl)acetamide
CID 126013240
2-[benzenesulfonyl(cyclohexyl)amino]-N-phenylacetamide
CID 45374457
N-(3-chlorophenyl)-2-[cyclohexyl-(4-methylphenyl)sulfonylamino]acetamide
CID 1325797
2-[cyclohexyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-(4-ethylphenyl)acetamide
CID 126010831
2-[(4-chlorophenyl)sulfonyl-cyclohexylamino]-N-(2,4-difluorophenyl)acetamide
CID 1330856
methyl 4-[cyclohexyl(methyl)sulfamoyl]benzoate
CID 26526871
2-[(4-bromophenyl)sulfonyl-cyclohexylamino]-N-(3-chlorophenyl)acetamide
CID 126010478

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[(4-chlorophenyl)sulfonyl-cyclohexylamino]acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[(4-chlorophenyl)sulfonyl-cyclohexylamino]acetyl]amino]benzoate (CID 2909473) is methyl 4-[[2-[(4-chlorophenyl)sulfonyl-cyclohexylamino]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[(4-chlorophenyl)sulfonyl-cyclohexylamino]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[(4-chlorophenyl)sulfonyl-cyclohexylamino]acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of methyl 4-[[2-[(4-chlorophenyl)sulfonyl-cyclohexylamino]acetyl]amino]benzoate?
The InChIKey is AUSGFGWOAMOSMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O5S/c1-30-22(27)16-7-11-18(12-8-16)24-21(26)15-25(19-5-3-2-4-6-19)31(28,29)20-13-9-17(23)10-14-20/h7-14,19H,2-6,15H2,1H3,(H,24,26).
What are the key properties of methyl 4-[[2-[(4-chlorophenyl)sulfonyl-cyclohexylamino]acetyl]amino]benzoate?
methyl 4-[[2-[(4-chlorophenyl)sulfonyl-cyclohexylamino]acetyl]amino]benzoate has a molecular weight of 464.97 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[(4-chlorophenyl)sulfonyl-cyclohexylamino]acetyl]amino]benzoate is sourced from PubChem (CID 2909473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).