methyl 4-[3-[(4-methylphenyl)sulfonylamino]propanoylamino]benzoate

C18H20N2O5S — CID 982255

IUPACmethyl 4-[3-[(4-methylphenyl)sulfonylamino]propanoylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CCNS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C18H20N2O5S/c1-13-3-9-16(10-4-13)26(23,24)19-12-11-17(21)20-15-7-5-14(6-8-15)18(22)25-2/h3-10,19H,11-12H2,1-2H3,(H,20,21)
InChIKeyXFPCSWJCEUPKLS-UHFFFAOYSA-N
MW376.43 g/mol
LogP2.09
Rot. Bonds7

About methyl 4-[3-[(4-methylphenyl)sulfonylamino]propanoylamino]benzoate

methyl 4-[3-[(4-methylphenyl)sulfonylamino]propanoylamino]benzoate (PubChem CID 982255) has the molecular formula C18H20N2O5S and a molecular weight of 376.43 g/mol. Its IUPAC name is methyl 4-[3-[(4-methylphenyl)sulfonylamino]propanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[(4-methylphenyl)sulfonylamino]propanoylamino]benzoate
PubChem CID982255
Molecular FormulaC18H20N2O5S
Molecular Weight376.43 g/mol
Exact Mass376.11
IUPAC Namemethyl 4-[3-[(4-methylphenyl)sulfonylamino]propanoylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CCNS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C18H20N2O5S/c1-13-3-9-16(10-4-13)26(23,24)19-12-11-17(21)20-15-7-5-14(6-8-15)18(22)25-2/h3-10,19H,11-12H2,1-2H3,(H,20,21)
InChIKeyXFPCSWJCEUPKLS-UHFFFAOYSA-N
XLogP2.09
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.43
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[3-[(4-tert-butylphenyl)sulfonylamino]propanoylamino]benzoate
CID 9413514
3-[(4-fluorophenyl)sulfonylamino]-N-(4-methylphenyl)propanamide
CID 9452229
N-(4-anilinophenyl)-3-[(4-methylphenyl)sulfonylamino]propanamide
CID 46554404
3-[(4-methylphenyl)sulfonylamino]-N-(4-propylphenyl)propanamide
CID 9294290
3-[(4-methylphenyl)sulfonylamino]-N-(4-nitrophenyl)propanamide
CID 4181109
N-(6-methoxy-3-pyridinyl)-3-[(4-methylphenyl)sulfonylamino]propanamide
CID 8892342
methyl 4-[[2-[(4-methoxyphenyl)sulfonylamino]acetyl]amino]benzoate
CID 24639142
N-(4-acetamidophenyl)-3-[(4-methoxyphenyl)sulfonylamino]propanamide
CID 17192669
[amino-[4-[[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-3-oxopropyl]sulfamoyl]phenyl]methylidene]azanium
CID 91929622
methyl 3-[3-[(4-chlorophenyl)sulfonylamino]propanoylamino]-4-methylbenzoate
CID 9495078
3-[(4-fluorophenyl)sulfonylamino]-N-(4-methoxyphenyl)propanamide
CID 17192102
4-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]benzoic acid
CID 58392578

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[(4-methylphenyl)sulfonylamino]propanoylamino]benzoate?
The IUPAC name of methyl 4-[3-[(4-methylphenyl)sulfonylamino]propanoylamino]benzoate (CID 982255) is methyl 4-[3-[(4-methylphenyl)sulfonylamino]propanoylamino]benzoate.
What is the SMILES notation for methyl 4-[3-[(4-methylphenyl)sulfonylamino]propanoylamino]benzoate?
The canonical SMILES for methyl 4-[3-[(4-methylphenyl)sulfonylamino]propanoylamino]benzoate is COC(=O)c1ccc(NC(=O)CCNS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of methyl 4-[3-[(4-methylphenyl)sulfonylamino]propanoylamino]benzoate?
The InChIKey is XFPCSWJCEUPKLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O5S/c1-13-3-9-16(10-4-13)26(23,24)19-12-11-17(21)20-15-7-5-14(6-8-15)18(22)25-2/h3-10,19H,11-12H2,1-2H3,(H,20,21).
What are the key properties of methyl 4-[3-[(4-methylphenyl)sulfonylamino]propanoylamino]benzoate?
methyl 4-[3-[(4-methylphenyl)sulfonylamino]propanoylamino]benzoate has a molecular weight of 376.43 g/mol, XLogP of 2.09, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[(4-methylphenyl)sulfonylamino]propanoylamino]benzoate is sourced from PubChem (CID 982255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).