ethyl 3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-[(4-fluorophenyl)methyl]phenyl]propanoate

C26H27ClFNO4S — CID 19962373

IUPACethyl 3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-[(4-fluorophenyl)methyl]phenyl]propanoate
SMILESCCOC(=O)CCc1cc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc(Cc2ccc(F)cc2)c1
InChIInChI=1S/C26H27ClFNO4S/c1-2-33-26(30)12-5-20-16-21(18-22(17-20)15-19-3-8-24(28)9-4-19)13-14-29-34(31,32)25-10-6-23(27)7-11-25/h3-4,6-11,16-18,29H,2,5,12-15H2,1H3
InChIKeyHKUZDZUZPVOWBT-UHFFFAOYSA-N
MW504.02 g/mol
LogP5.09
Rot. Bonds11

About ethyl 3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-[(4-fluorophenyl)methyl]phenyl]propanoate

ethyl 3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-[(4-fluorophenyl)methyl]phenyl]propanoate (PubChem CID 19962373) has the molecular formula C26H27ClFNO4S and a molecular weight of 504.02 g/mol. Its IUPAC name is ethyl 3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-[(4-fluorophenyl)methyl]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-[(4-fluorophenyl)methyl]phenyl]propanoate
PubChem CID19962373
Molecular FormulaC26H27ClFNO4S
Molecular Weight504.02 g/mol
Exact Mass503.13
IUPAC Nameethyl 3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-[(4-fluorophenyl)methyl]phenyl]propanoate
SMILESCCOC(=O)CCc1cc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc(Cc2ccc(F)cc2)c1
InChIInChI=1S/C26H27ClFNO4S/c1-2-33-26(30)12-5-20-16-21(18-22(17-20)15-19-3-8-24(28)9-4-19)13-14-29-34(31,32)25-10-6-23(27)7-11-25/h3-4,6-11,16-18,29H,2,5,12-15H2,1H3
InChIKeyHKUZDZUZPVOWBT-UHFFFAOYSA-N
XLogP5.09
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.02
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-[(4-fluorophenyl)methyl]phenyl]propanoate?
The IUPAC name of ethyl 3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-[(4-fluorophenyl)methyl]phenyl]propanoate (CID 19962373) is ethyl 3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-[(4-fluorophenyl)methyl]phenyl]propanoate.
What is the SMILES notation for ethyl 3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-[(4-fluorophenyl)methyl]phenyl]propanoate?
The canonical SMILES for ethyl 3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-[(4-fluorophenyl)methyl]phenyl]propanoate is CCOC(=O)CCc1cc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc(Cc2ccc(F)cc2)c1.
What is the InChIKey of ethyl 3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-[(4-fluorophenyl)methyl]phenyl]propanoate?
The InChIKey is HKUZDZUZPVOWBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClFNO4S/c1-2-33-26(30)12-5-20-16-21(18-22(17-20)15-19-3-8-24(28)9-4-19)13-14-29-34(31,32)25-10-6-23(27)7-11-25/h3-4,6-11,16-18,29H,2,5,12-15H2,1H3.
What are the key properties of ethyl 3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-[(4-fluorophenyl)methyl]phenyl]propanoate?
ethyl 3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-[(4-fluorophenyl)methyl]phenyl]propanoate has a molecular weight of 504.02 g/mol, XLogP of 5.09, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-[(4-fluorophenyl)methyl]phenyl]propanoate is sourced from PubChem (CID 19962373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).