ethyl 4-[[(4-chlorophenyl)sulfonyl-(1-phenylpropyl)amino]methyl]-2-fluorobenzoate

C25H25ClFNO4S — CID 66978805

IUPACethyl 4-[[(4-chlorophenyl)sulfonyl-(1-phenylpropyl)amino]methyl]-2-fluorobenzoate
SMILESCCOC(=O)c1ccc(CN(C(CC)c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1F
InChIInChI=1S/C25H25ClFNO4S/c1-3-24(19-8-6-5-7-9-19)28(33(30,31)21-13-11-20(26)12-14-21)17-18-10-15-22(23(27)16-18)25(29)32-4-2/h5-16,24H,3-4,17H2,1-2H3
InChIKeyOJTQJINWKRIGPQ-UHFFFAOYSA-N
MW490.00 g/mol
LogP6.00
Rot. Bonds9

About ethyl 4-[[(4-chlorophenyl)sulfonyl-(1-phenylpropyl)amino]methyl]-2-fluorobenzoate

ethyl 4-[[(4-chlorophenyl)sulfonyl-(1-phenylpropyl)amino]methyl]-2-fluorobenzoate (PubChem CID 66978805) has the molecular formula C25H25ClFNO4S and a molecular weight of 490.00 g/mol. Its IUPAC name is ethyl 4-[[(4-chlorophenyl)sulfonyl-(1-phenylpropyl)amino]methyl]-2-fluorobenzoate.

Molecular Properties

Compound Nameethyl 4-[[(4-chlorophenyl)sulfonyl-(1-phenylpropyl)amino]methyl]-2-fluorobenzoate
PubChem CID66978805
Molecular FormulaC25H25ClFNO4S
Molecular Weight490.00 g/mol
Exact Mass489.12
IUPAC Nameethyl 4-[[(4-chlorophenyl)sulfonyl-(1-phenylpropyl)amino]methyl]-2-fluorobenzoate
SMILESCCOC(=O)c1ccc(CN(C(CC)c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1F
InChIInChI=1S/C25H25ClFNO4S/c1-3-24(19-8-6-5-7-9-19)28(33(30,31)21-13-11-20(26)12-14-21)17-18-10-15-22(23(27)16-18)25(29)32-4-2/h5-16,24H,3-4,17H2,1-2H3
InChIKeyOJTQJINWKRIGPQ-UHFFFAOYSA-N
XLogP6.00
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.00
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(4-chlorophenyl)sulfonyl-(1-phenylpropyl)amino]methyl]-2-fluorobenzoate?
The IUPAC name of ethyl 4-[[(4-chlorophenyl)sulfonyl-(1-phenylpropyl)amino]methyl]-2-fluorobenzoate (CID 66978805) is ethyl 4-[[(4-chlorophenyl)sulfonyl-(1-phenylpropyl)amino]methyl]-2-fluorobenzoate.
What is the SMILES notation for ethyl 4-[[(4-chlorophenyl)sulfonyl-(1-phenylpropyl)amino]methyl]-2-fluorobenzoate?
The canonical SMILES for ethyl 4-[[(4-chlorophenyl)sulfonyl-(1-phenylpropyl)amino]methyl]-2-fluorobenzoate is CCOC(=O)c1ccc(CN(C(CC)c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1F.
What is the InChIKey of ethyl 4-[[(4-chlorophenyl)sulfonyl-(1-phenylpropyl)amino]methyl]-2-fluorobenzoate?
The InChIKey is OJTQJINWKRIGPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClFNO4S/c1-3-24(19-8-6-5-7-9-19)28(33(30,31)21-13-11-20(26)12-14-21)17-18-10-15-22(23(27)16-18)25(29)32-4-2/h5-16,24H,3-4,17H2,1-2H3.
What are the key properties of ethyl 4-[[(4-chlorophenyl)sulfonyl-(1-phenylpropyl)amino]methyl]-2-fluorobenzoate?
ethyl 4-[[(4-chlorophenyl)sulfonyl-(1-phenylpropyl)amino]methyl]-2-fluorobenzoate has a molecular weight of 490.00 g/mol, XLogP of 6.00, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(4-chlorophenyl)sulfonyl-(1-phenylpropyl)amino]methyl]-2-fluorobenzoate is sourced from PubChem (CID 66978805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).