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

C24H23ClFNO4S — CID 67117597

IUPACmethyl 4-[[(4-chlorophenyl)sulfonyl-(1-phenylpropyl)amino]methyl]-2-fluorobenzoate
SMILESCCC(c1ccccc1)N(Cc1ccc(C(=O)OC)c(F)c1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C24H23ClFNO4S/c1-3-23(18-7-5-4-6-8-18)27(32(29,30)20-12-10-19(25)11-13-20)16-17-9-14-21(22(26)15-17)24(28)31-2/h4-15,23H,3,16H2,1-2H3
InChIKeyYEJPEJDWZHHGNX-UHFFFAOYSA-N
MW475.97 g/mol
LogP5.61
Rot. Bonds8

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

methyl 4-[[(4-chlorophenyl)sulfonyl-(1-phenylpropyl)amino]methyl]-2-fluorobenzoate (PubChem CID 67117597) has the molecular formula C24H23ClFNO4S and a molecular weight of 475.97 g/mol. Its IUPAC name is methyl 4-[[(4-chlorophenyl)sulfonyl-(1-phenylpropyl)amino]methyl]-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[[(4-chlorophenyl)sulfonyl-(1-phenylpropyl)amino]methyl]-2-fluorobenzoate
PubChem CID67117597
Molecular FormulaC24H23ClFNO4S
Molecular Weight475.97 g/mol
Exact Mass475.10
IUPAC Namemethyl 4-[[(4-chlorophenyl)sulfonyl-(1-phenylpropyl)amino]methyl]-2-fluorobenzoate
SMILESCCC(c1ccccc1)N(Cc1ccc(C(=O)OC)c(F)c1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C24H23ClFNO4S/c1-3-23(18-7-5-4-6-8-18)27(32(29,30)20-12-10-19(25)11-13-20)16-17-9-14-21(22(26)15-17)24(28)31-2/h4-15,23H,3,16H2,1-2H3
InChIKeyYEJPEJDWZHHGNX-UHFFFAOYSA-N
XLogP5.61
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.97
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(4-chlorophenyl)sulfonyl-(1-phenylpropyl)amino]methyl]-2-fluorobenzoate?
The IUPAC name of methyl 4-[[(4-chlorophenyl)sulfonyl-(1-phenylpropyl)amino]methyl]-2-fluorobenzoate (CID 67117597) is methyl 4-[[(4-chlorophenyl)sulfonyl-(1-phenylpropyl)amino]methyl]-2-fluorobenzoate.
What is the SMILES notation for methyl 4-[[(4-chlorophenyl)sulfonyl-(1-phenylpropyl)amino]methyl]-2-fluorobenzoate?
The canonical SMILES for methyl 4-[[(4-chlorophenyl)sulfonyl-(1-phenylpropyl)amino]methyl]-2-fluorobenzoate is CCC(c1ccccc1)N(Cc1ccc(C(=O)OC)c(F)c1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of methyl 4-[[(4-chlorophenyl)sulfonyl-(1-phenylpropyl)amino]methyl]-2-fluorobenzoate?
The InChIKey is YEJPEJDWZHHGNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClFNO4S/c1-3-23(18-7-5-4-6-8-18)27(32(29,30)20-12-10-19(25)11-13-20)16-17-9-14-21(22(26)15-17)24(28)31-2/h4-15,23H,3,16H2,1-2H3.
What are the key properties of methyl 4-[[(4-chlorophenyl)sulfonyl-(1-phenylpropyl)amino]methyl]-2-fluorobenzoate?
methyl 4-[[(4-chlorophenyl)sulfonyl-(1-phenylpropyl)amino]methyl]-2-fluorobenzoate has a molecular weight of 475.97 g/mol, XLogP of 5.61, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(4-chlorophenyl)sulfonyl-(1-phenylpropyl)amino]methyl]-2-fluorobenzoate is sourced from PubChem (CID 67117597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).