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

C19H22FNO4S — CID 4179072

IUPACethyl 3-[(2-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]propanoate
SMILESCCOC(=O)CCN(Cc1ccccc1F)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H22FNO4S/c1-3-25-19(22)12-13-21(14-16-6-4-5-7-18(16)20)26(23,24)17-10-8-15(2)9-11-17/h4-11H,3,12-14H2,1-2H3
InChIKeyXJIQKRORDPFFRY-UHFFFAOYSA-N
MW379.45 g/mol
LogP3.28
Rot. Bonds8

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

ethyl 3-[(2-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]propanoate (PubChem CID 4179072) has the molecular formula C19H22FNO4S and a molecular weight of 379.45 g/mol. Its IUPAC name is ethyl 3-[(2-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[(2-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]propanoate
PubChem CID4179072
Molecular FormulaC19H22FNO4S
Molecular Weight379.45 g/mol
Exact Mass379.13
IUPAC Nameethyl 3-[(2-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]propanoate
SMILESCCOC(=O)CCN(Cc1ccccc1F)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H22FNO4S/c1-3-25-19(22)12-13-21(14-16-6-4-5-7-18(16)20)26(23,24)17-10-8-15(2)9-11-17/h4-11H,3,12-14H2,1-2H3
InChIKeyXJIQKRORDPFFRY-UHFFFAOYSA-N
XLogP3.28
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.45
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]propanoate?
The IUPAC name of ethyl 3-[(2-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]propanoate (CID 4179072) is ethyl 3-[(2-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]propanoate.
What is the SMILES notation for ethyl 3-[(2-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]propanoate?
The canonical SMILES for ethyl 3-[(2-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]propanoate is CCOC(=O)CCN(Cc1ccccc1F)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl 3-[(2-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]propanoate?
The InChIKey is XJIQKRORDPFFRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FNO4S/c1-3-25-19(22)12-13-21(14-16-6-4-5-7-18(16)20)26(23,24)17-10-8-15(2)9-11-17/h4-11H,3,12-14H2,1-2H3.
What are the key properties of ethyl 3-[(2-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]propanoate?
ethyl 3-[(2-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]propanoate has a molecular weight of 379.45 g/mol, XLogP of 3.28, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 4179072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).