methyl 3-(4-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]propanoate

C17H18FNO4S — CID 3720342

IUPACmethyl 3-(4-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]propanoate
SMILESCOC(=O)C(Cc1ccc(F)cc1)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H18FNO4S/c1-12-3-9-15(10-4-12)24(21,22)19-16(17(20)23-2)11-13-5-7-14(18)8-6-13/h3-10,16,19H,11H2,1-2H3
InChIKeyYNYKLHXIFDNZSK-UHFFFAOYSA-N
MW351.40 g/mol
LogP2.20
Rot. Bonds6

About methyl 3-(4-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]propanoate

methyl 3-(4-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]propanoate (PubChem CID 3720342) has the molecular formula C17H18FNO4S and a molecular weight of 351.40 g/mol. Its IUPAC name is methyl 3-(4-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-(4-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]propanoate
PubChem CID3720342
Molecular FormulaC17H18FNO4S
Molecular Weight351.40 g/mol
Exact Mass351.09
IUPAC Namemethyl 3-(4-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]propanoate
SMILESCOC(=O)C(Cc1ccc(F)cc1)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H18FNO4S/c1-12-3-9-15(10-4-12)24(21,22)19-16(17(20)23-2)11-13-5-7-14(18)8-6-13/h3-10,16,19H,11H2,1-2H3
InChIKeyYNYKLHXIFDNZSK-UHFFFAOYSA-N
XLogP2.20
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]propanoate?
The IUPAC name of methyl 3-(4-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]propanoate (CID 3720342) is methyl 3-(4-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]propanoate.
What is the SMILES notation for methyl 3-(4-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]propanoate?
The canonical SMILES for methyl 3-(4-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]propanoate is COC(=O)C(Cc1ccc(F)cc1)NS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 3-(4-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]propanoate?
The InChIKey is YNYKLHXIFDNZSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO4S/c1-12-3-9-15(10-4-12)24(21,22)19-16(17(20)23-2)11-13-5-7-14(18)8-6-13/h3-10,16,19H,11H2,1-2H3.
What are the key properties of methyl 3-(4-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]propanoate?
methyl 3-(4-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]propanoate has a molecular weight of 351.40 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 3720342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).