methyl 4-[[2-[N-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-methylanilino]acetyl]amino]benzoate

C22H24N4O5S — CID 3245789

IUPACmethyl 4-[[2-[N-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-methylanilino]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2c(C)n[nH]c2C)cc1
InChIInChI=1S/C22H24N4O5S/c1-14-5-11-19(12-6-14)26(32(29,30)21-15(2)24-25-16(21)3)13-20(27)23-18-9-7-17(8-10-18)22(28)31-4/h5-12H,13H2,1-4H3,(H,23,27)(H,24,25)
InChIKeyMXJIXKRJBDIDIV-UHFFFAOYSA-N
MW456.52 g/mol
LogP2.96
Rot. Bonds7

About methyl 4-[[2-[N-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-methylanilino]acetyl]amino]benzoate

methyl 4-[[2-[N-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-methylanilino]acetyl]amino]benzoate (PubChem CID 3245789) has the molecular formula C22H24N4O5S and a molecular weight of 456.52 g/mol. Its IUPAC name is methyl 4-[[2-[N-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-methylanilino]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[N-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-methylanilino]acetyl]amino]benzoate
PubChem CID3245789
Molecular FormulaC22H24N4O5S
Molecular Weight456.52 g/mol
Exact Mass456.15
IUPAC Namemethyl 4-[[2-[N-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-methylanilino]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2c(C)n[nH]c2C)cc1
InChIInChI=1S/C22H24N4O5S/c1-14-5-11-19(12-6-14)26(32(29,30)21-15(2)24-25-16(21)3)13-20(27)23-18-9-7-17(8-10-18)22(28)31-4/h5-12H,13H2,1-4H3,(H,23,27)(H,24,25)
InChIKeyMXJIXKRJBDIDIV-UHFFFAOYSA-N
XLogP2.96
TPSA121.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[2-[N-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-methylanilino]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

[2-Oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 2078661
[2-(4-Morpholin-4-ylsulfonylanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 2080388
[2-[4-(Diethylsulfamoyl)anilino]-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 2402009
ethyl 3-[({1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-3-yl}carbonyl)amino]benzoate
CID 3236738
ethyl 4-{[N-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-N-(4-methylphenyl)glycyl]amino}benzoate
CID 3237575
Ethyl 4-{2-[N-(4-methylphenyl)1,3,5-trimethyl-1H-pyrazole-4-sulfonamido]acetamido}benzoate
CID 9550312
Methyl 4-{2-[N-(4-methylphenyl)1,3,5-trimethyl-1H-pyrazole-4-sulfonamido]acetamido}benzoate
CID 9551629
Methyl 4-(2-(3,5-dimethyl-1H-pyrazol-1-yl)acetamido)benzoate
CID 856356
ethyl 3-{[N-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-N-(4-methylphenyl)glycyl]amino}benzoate
CID 3236893
1,3-Dimethyl 5-{1-[(3,5-dimethyl-1H-pyrazol-4-YL)sulfonyl]piperidine-3-amido}benzene-1,3-dicarboxylate
CID 9551225
Ethyl 4-[[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-4-carbonyl]amino]benzoate
CID 20855626
[2-Oxo-2-(4-sulfamoylanilino)ethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 4843760

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[N-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-methylanilino]acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[N-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-methylanilino]acetyl]amino]benzoate (CID 3245789) is methyl 4-[[2-[N-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-methylanilino]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[N-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-methylanilino]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[N-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-methylanilino]acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2c(C)n[nH]c2C)cc1.
What is the InChIKey of methyl 4-[[2-[N-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-methylanilino]acetyl]amino]benzoate?
The InChIKey is MXJIXKRJBDIDIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O5S/c1-14-5-11-19(12-6-14)26(32(29,30)21-15(2)24-25-16(21)3)13-20(27)23-18-9-7-17(8-10-18)22(28)31-4/h5-12H,13H2,1-4H3,(H,23,27)(H,24,25).
What are the key properties of methyl 4-[[2-[N-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-methylanilino]acetyl]amino]benzoate?
methyl 4-[[2-[N-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-methylanilino]acetyl]amino]benzoate has a molecular weight of 456.52 g/mol, XLogP of 2.96, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[N-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-methylanilino]acetyl]amino]benzoate is sourced from PubChem (CID 3245789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).