methyl 4-[[(4-chlorophenyl)sulfonyl-[1-(4-fluorophenyl)propyl]amino]methyl]benzoate

C24H23ClFNO4S — CID 67117309

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

About methyl 4-[[(4-chlorophenyl)sulfonyl-[1-(4-fluorophenyl)propyl]amino]methyl]benzoate

methyl 4-[[(4-chlorophenyl)sulfonyl-[1-(4-fluorophenyl)propyl]amino]methyl]benzoate (PubChem CID 67117309) has the molecular formula C24H23ClFNO4S and a molecular weight of 475.97 g/mol. Its IUPAC name is methyl 4-[[(4-chlorophenyl)sulfonyl-[1-(4-fluorophenyl)propyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(4-chlorophenyl)sulfonyl-[1-(4-fluorophenyl)propyl]amino]methyl]benzoate
PubChem CID67117309
Molecular FormulaC24H23ClFNO4S
Molecular Weight475.97 g/mol
Exact Mass475.10
IUPAC Namemethyl 4-[[(4-chlorophenyl)sulfonyl-[1-(4-fluorophenyl)propyl]amino]methyl]benzoate
SMILESCCC(c1ccc(F)cc1)N(Cc1ccc(C(=O)OC)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C24H23ClFNO4S/c1-3-23(18-8-12-21(26)13-9-18)27(32(29,30)22-14-10-20(25)11-15-22)16-17-4-6-19(7-5-17)24(28)31-2/h4-15,23H,3,16H2,1-2H3
InChIKeyMNLZVSDXCWVXDB-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-(4-fluorophenyl)propyl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[(4-chlorophenyl)sulfonyl-[1-(4-fluorophenyl)propyl]amino]methyl]benzoate (CID 67117309) is methyl 4-[[(4-chlorophenyl)sulfonyl-[1-(4-fluorophenyl)propyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[(4-chlorophenyl)sulfonyl-[1-(4-fluorophenyl)propyl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[(4-chlorophenyl)sulfonyl-[1-(4-fluorophenyl)propyl]amino]methyl]benzoate is CCC(c1ccc(F)cc1)N(Cc1ccc(C(=O)OC)cc1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of methyl 4-[[(4-chlorophenyl)sulfonyl-[1-(4-fluorophenyl)propyl]amino]methyl]benzoate?
The InChIKey is MNLZVSDXCWVXDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClFNO4S/c1-3-23(18-8-12-21(26)13-9-18)27(32(29,30)22-14-10-20(25)11-15-22)16-17-4-6-19(7-5-17)24(28)31-2/h4-15,23H,3,16H2,1-2H3.
What are the key properties of methyl 4-[[(4-chlorophenyl)sulfonyl-[1-(4-fluorophenyl)propyl]amino]methyl]benzoate?
methyl 4-[[(4-chlorophenyl)sulfonyl-[1-(4-fluorophenyl)propyl]amino]methyl]benzoate 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-(4-fluorophenyl)propyl]amino]methyl]benzoate is sourced from PubChem (CID 67117309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).