methyl 4-[[(4-fluorophenyl)sulfonyl-(1-pyridin-2-ylpropyl)amino]methyl]benzoate

C23H23FN2O4S — CID 56953421

IUPACmethyl 4-[[(4-fluorophenyl)sulfonyl-(1-pyridin-2-ylpropyl)amino]methyl]benzoate
SMILESCCC(c1ccccn1)N(Cc1ccc(C(=O)OC)cc1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C23H23FN2O4S/c1-3-22(21-6-4-5-15-25-21)26(31(28,29)20-13-11-19(24)12-14-20)16-17-7-9-18(10-8-17)23(27)30-2/h4-15,22H,3,16H2,1-2H3
InChIKeyOONJFYLBPWJFDA-UHFFFAOYSA-N
MW442.51 g/mol
LogP4.35
Rot. Bonds8

About methyl 4-[[(4-fluorophenyl)sulfonyl-(1-pyridin-2-ylpropyl)amino]methyl]benzoate

methyl 4-[[(4-fluorophenyl)sulfonyl-(1-pyridin-2-ylpropyl)amino]methyl]benzoate (PubChem CID 56953421) has the molecular formula C23H23FN2O4S and a molecular weight of 442.51 g/mol. Its IUPAC name is methyl 4-[[(4-fluorophenyl)sulfonyl-(1-pyridin-2-ylpropyl)amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(4-fluorophenyl)sulfonyl-(1-pyridin-2-ylpropyl)amino]methyl]benzoate
PubChem CID56953421
Molecular FormulaC23H23FN2O4S
Molecular Weight442.51 g/mol
Exact Mass442.14
IUPAC Namemethyl 4-[[(4-fluorophenyl)sulfonyl-(1-pyridin-2-ylpropyl)amino]methyl]benzoate
SMILESCCC(c1ccccn1)N(Cc1ccc(C(=O)OC)cc1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C23H23FN2O4S/c1-3-22(21-6-4-5-15-25-21)26(31(28,29)20-13-11-19(24)12-14-20)16-17-7-9-18(10-8-17)23(27)30-2/h4-15,22H,3,16H2,1-2H3
InChIKeyOONJFYLBPWJFDA-UHFFFAOYSA-N
XLogP4.35
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.51
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(4-fluorophenyl)sulfonyl-(1-pyridin-2-ylpropyl)amino]methyl]benzoate?
The IUPAC name of methyl 4-[[(4-fluorophenyl)sulfonyl-(1-pyridin-2-ylpropyl)amino]methyl]benzoate (CID 56953421) is methyl 4-[[(4-fluorophenyl)sulfonyl-(1-pyridin-2-ylpropyl)amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[(4-fluorophenyl)sulfonyl-(1-pyridin-2-ylpropyl)amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[(4-fluorophenyl)sulfonyl-(1-pyridin-2-ylpropyl)amino]methyl]benzoate is CCC(c1ccccn1)N(Cc1ccc(C(=O)OC)cc1)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of methyl 4-[[(4-fluorophenyl)sulfonyl-(1-pyridin-2-ylpropyl)amino]methyl]benzoate?
The InChIKey is OONJFYLBPWJFDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN2O4S/c1-3-22(21-6-4-5-15-25-21)26(31(28,29)20-13-11-19(24)12-14-20)16-17-7-9-18(10-8-17)23(27)30-2/h4-15,22H,3,16H2,1-2H3.
What are the key properties of methyl 4-[[(4-fluorophenyl)sulfonyl-(1-pyridin-2-ylpropyl)amino]methyl]benzoate?
methyl 4-[[(4-fluorophenyl)sulfonyl-(1-pyridin-2-ylpropyl)amino]methyl]benzoate has a molecular weight of 442.51 g/mol, XLogP of 4.35, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(4-fluorophenyl)sulfonyl-(1-pyridin-2-ylpropyl)amino]methyl]benzoate is sourced from PubChem (CID 56953421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).