methyl 2-[[4-(4-acetamidophenyl)phenyl]sulfonylamino]propanoate

C18H20N2O5S — CID 17441403

IUPACmethyl 2-[[4-(4-acetamidophenyl)phenyl]sulfonylamino]propanoate
SMILESCOC(=O)C(C)NS(=O)(=O)c1ccc(-c2ccc(NC(C)=O)cc2)cc1
InChIInChI=1S/C18H20N2O5S/c1-12(18(22)25-3)20-26(23,24)17-10-6-15(7-11-17)14-4-8-16(9-5-14)19-13(2)21/h4-12,20H,1-3H3,(H,19,21)
InChIKeyYLLLAZOYCMBNTO-UHFFFAOYSA-N
MW376.43 g/mol
LogP2.15
Rot. Bonds6

About methyl 2-[[4-(4-acetamidophenyl)phenyl]sulfonylamino]propanoate

methyl 2-[[4-(4-acetamidophenyl)phenyl]sulfonylamino]propanoate (PubChem CID 17441403) has the molecular formula C18H20N2O5S and a molecular weight of 376.43 g/mol. Its IUPAC name is methyl 2-[[4-(4-acetamidophenyl)phenyl]sulfonylamino]propanoate.

Molecular Properties

Compound Namemethyl 2-[[4-(4-acetamidophenyl)phenyl]sulfonylamino]propanoate
PubChem CID17441403
Molecular FormulaC18H20N2O5S
Molecular Weight376.43 g/mol
Exact Mass376.11
IUPAC Namemethyl 2-[[4-(4-acetamidophenyl)phenyl]sulfonylamino]propanoate
SMILESCOC(=O)C(C)NS(=O)(=O)c1ccc(-c2ccc(NC(C)=O)cc2)cc1
InChIInChI=1S/C18H20N2O5S/c1-12(18(22)25-3)20-26(23,24)17-10-6-15(7-11-17)14-4-8-16(9-5-14)19-13(2)21/h4-12,20H,1-3H3,(H,19,21)
InChIKeyYLLLAZOYCMBNTO-UHFFFAOYSA-N
XLogP2.15
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.43
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S)-2-[(4-phenylphenyl)sulfonylamino]propanoate
CID 87040440
2-[(4-acetamidophenyl)sulfonylamino]propanoic acid
CID 3393223
N-(4-acetamidophenyl)-2-[(4-methylphenyl)sulfonylamino]propanamide
CID 5125131
[(1R)-1-cyanoethyl] (2S)-2-[(4-acetamidophenyl)sulfonylamino]propanoate
CID 8842046
methyl (2S)-2-(benzenesulfonamido)propanoate
CID 10857687
2-(4-methylphenoxy)ethyl 2-[(4-acetamidophenyl)sulfonylamino]propanoate
CID 55323838
methyl 2-[(4-tert-butylphenyl)sulfonylamino]propanoate
CID 60626142
methyl (2S)-2-[(4-tert-butylphenyl)sulfonylamino]propanoate
CID 87040237
N-[4-[[(2S)-1-methoxypropan-2-yl]sulfamoyl]phenyl]acetamide
CID 670303
(2S)-N-(4-acetamidophenyl)-2-[(4-chlorophenyl)sulfonylamino]propanamide
CID 2100165
[2-(4-acetamidoanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)propanoate
CID 55927755
N-(4-acetamidophenyl)-2-(benzenesulfonamido)propanamide
CID 4240198

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(4-acetamidophenyl)phenyl]sulfonylamino]propanoate?
The IUPAC name of methyl 2-[[4-(4-acetamidophenyl)phenyl]sulfonylamino]propanoate (CID 17441403) is methyl 2-[[4-(4-acetamidophenyl)phenyl]sulfonylamino]propanoate.
What is the SMILES notation for methyl 2-[[4-(4-acetamidophenyl)phenyl]sulfonylamino]propanoate?
The canonical SMILES for methyl 2-[[4-(4-acetamidophenyl)phenyl]sulfonylamino]propanoate is COC(=O)C(C)NS(=O)(=O)c1ccc(-c2ccc(NC(C)=O)cc2)cc1.
What is the InChIKey of methyl 2-[[4-(4-acetamidophenyl)phenyl]sulfonylamino]propanoate?
The InChIKey is YLLLAZOYCMBNTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O5S/c1-12(18(22)25-3)20-26(23,24)17-10-6-15(7-11-17)14-4-8-16(9-5-14)19-13(2)21/h4-12,20H,1-3H3,(H,19,21).
What are the key properties of methyl 2-[[4-(4-acetamidophenyl)phenyl]sulfonylamino]propanoate?
methyl 2-[[4-(4-acetamidophenyl)phenyl]sulfonylamino]propanoate has a molecular weight of 376.43 g/mol, XLogP of 2.15, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(4-acetamidophenyl)phenyl]sulfonylamino]propanoate is sourced from PubChem (CID 17441403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).