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

C16H20N4O5S — CID 110335720

IUPACmethyl 3-[[2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl-methylamino]acetyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)CN(C)S(=O)(=O)c2c(C)n[nH]c2C)c1
InChIInChI=1S/C16H20N4O5S/c1-10-15(11(2)19-18-10)26(23,24)20(3)9-14(21)17-13-7-5-6-12(8-13)16(22)25-4/h5-8H,9H2,1-4H3,(H,17,21)(H,18,19)
InChIKeyWUQMMUSRJQGXJF-UHFFFAOYSA-N
MW380.43 g/mol
LogP1.07
Rot. Bonds6

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

methyl 3-[[2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl-methylamino]acetyl]amino]benzoate (PubChem CID 110335720) has the molecular formula C16H20N4O5S and a molecular weight of 380.43 g/mol. Its IUPAC name is methyl 3-[[2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl-methylamino]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl-methylamino]acetyl]amino]benzoate
PubChem CID110335720
Molecular FormulaC16H20N4O5S
Molecular Weight380.43 g/mol
Exact Mass380.12
IUPAC Namemethyl 3-[[2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl-methylamino]acetyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)CN(C)S(=O)(=O)c2c(C)n[nH]c2C)c1
InChIInChI=1S/C16H20N4O5S/c1-10-15(11(2)19-18-10)26(23,24)20(3)9-14(21)17-13-7-5-6-12(8-13)16(22)25-4/h5-8H,9H2,1-4H3,(H,17,21)(H,18,19)
InChIKeyWUQMMUSRJQGXJF-UHFFFAOYSA-N
XLogP1.07
TPSA121.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 3-[[2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl-methylamino]acetyl]amino]benzoate with MolForge

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Related Compounds

N-(4-acetamidophenyl)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl-methylamino]acetamide
CID 110335718
2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl-methylamino]-N-(4-fluorophenyl)acetamide
CID 110335689
N-(3,5-dichlorophenyl)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl-methylamino]acetamide
CID 110335735
2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl-methylamino]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 110335714
2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl-methylamino]-N-(2,3,4-trifluorophenyl)acetamide
CID 110335743
N-(2,5-dichlorophenyl)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl-methylamino]acetamide
CID 110335734
2-[N-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-methylanilino]-N-(3-ethylphenyl)acetamide
CID 20855714
methyl 3-[(2-methylsulfonylacetyl)amino]benzoate
CID 61344209
methyl 3-[[2-[methylsulfonyl(propyl)amino]acetyl]amino]benzoate
CID 113147599
methyl 3-[[2-[4-(dimethylsulfamoyl)-N-methylsulfonylanilino]acetyl]amino]benzoate
CID 30272715
methyl 3-[[2-[2-methoxyethyl(methylsulfonyl)amino]acetyl]amino]benzoate
CID 113149369
2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl-methylamino]-N-[(2-fluorophenyl)methyl]acetamide
CID 110335622

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl-methylamino]acetyl]amino]benzoate?
The IUPAC name of methyl 3-[[2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl-methylamino]acetyl]amino]benzoate (CID 110335720) is methyl 3-[[2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl-methylamino]acetyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl-methylamino]acetyl]amino]benzoate?
The canonical SMILES for methyl 3-[[2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl-methylamino]acetyl]amino]benzoate is COC(=O)c1cccc(NC(=O)CN(C)S(=O)(=O)c2c(C)n[nH]c2C)c1.
What is the InChIKey of methyl 3-[[2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl-methylamino]acetyl]amino]benzoate?
The InChIKey is WUQMMUSRJQGXJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O5S/c1-10-15(11(2)19-18-10)26(23,24)20(3)9-14(21)17-13-7-5-6-12(8-13)16(22)25-4/h5-8H,9H2,1-4H3,(H,17,21)(H,18,19).
What are the key properties of methyl 3-[[2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl-methylamino]acetyl]amino]benzoate?
methyl 3-[[2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl-methylamino]acetyl]amino]benzoate has a molecular weight of 380.43 g/mol, XLogP of 1.07, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl-methylamino]acetyl]amino]benzoate is sourced from PubChem (CID 110335720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).