4-[1-[[2-(4-fluorophenoxy)phenyl]sulfamoyl]-2-oxo-2-(piperidin-4-ylmethylamino)ethyl]benzamide

C27H29FN4O5S — CID 71238380

IUPAC4-[1-[[2-(4-fluorophenoxy)phenyl]sulfamoyl]-2-oxo-2-(piperidin-4-ylmethylamino)ethyl]benzamide
SMILESNC(=O)c1ccc(C(C(=O)NCC2CCNCC2)S(=O)(=O)Nc2ccccc2Oc2ccc(F)cc2)cc1
InChIInChI=1S/C27H29FN4O5S/c28-21-9-11-22(12-10-21)37-24-4-2-1-3-23(24)32-38(35,36)25(19-5-7-20(8-6-19)26(29)33)27(34)31-17-18-13-15-30-16-14-18/h1-12,18,25,30,32H,13-17H2,(H2,29,33)(H,31,34)
InChIKeyPQCVTWUDYBTDAK-UHFFFAOYSA-N
MW540.62 g/mol
LogP3.32
Rot. Bonds10

About 4-[1-[[2-(4-fluorophenoxy)phenyl]sulfamoyl]-2-oxo-2-(piperidin-4-ylmethylamino)ethyl]benzamide

4-[1-[[2-(4-fluorophenoxy)phenyl]sulfamoyl]-2-oxo-2-(piperidin-4-ylmethylamino)ethyl]benzamide (PubChem CID 71238380) has the molecular formula C27H29FN4O5S and a molecular weight of 540.62 g/mol. Its IUPAC name is 4-[1-[[2-(4-fluorophenoxy)phenyl]sulfamoyl]-2-oxo-2-(piperidin-4-ylmethylamino)ethyl]benzamide.

Molecular Properties

Compound Name4-[1-[[2-(4-fluorophenoxy)phenyl]sulfamoyl]-2-oxo-2-(piperidin-4-ylmethylamino)ethyl]benzamide
PubChem CID71238380
Molecular FormulaC27H29FN4O5S
Molecular Weight540.62 g/mol
Exact Mass540.18
IUPAC Name4-[1-[[2-(4-fluorophenoxy)phenyl]sulfamoyl]-2-oxo-2-(piperidin-4-ylmethylamino)ethyl]benzamide
SMILESNC(=O)c1ccc(C(C(=O)NCC2CCNCC2)S(=O)(=O)Nc2ccccc2Oc2ccc(F)cc2)cc1
InChIInChI=1S/C27H29FN4O5S/c28-21-9-11-22(12-10-21)37-24-4-2-1-3-23(24)32-38(35,36)25(19-5-7-20(8-6-19)26(29)33)27(34)31-17-18-13-15-30-16-14-18/h1-12,18,25,30,32H,13-17H2,(H2,29,33)(H,31,34)
InChIKeyPQCVTWUDYBTDAK-UHFFFAOYSA-N
XLogP3.32
TPSA139.62 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.62
LogP ≤ 53.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[[2-(4-fluorophenoxy)phenyl]sulfamoyl]-2-oxo-2-(piperidin-4-ylmethylamino)ethyl]benzamide?
The IUPAC name of 4-[1-[[2-(4-fluorophenoxy)phenyl]sulfamoyl]-2-oxo-2-(piperidin-4-ylmethylamino)ethyl]benzamide (CID 71238380) is 4-[1-[[2-(4-fluorophenoxy)phenyl]sulfamoyl]-2-oxo-2-(piperidin-4-ylmethylamino)ethyl]benzamide.
What is the SMILES notation for 4-[1-[[2-(4-fluorophenoxy)phenyl]sulfamoyl]-2-oxo-2-(piperidin-4-ylmethylamino)ethyl]benzamide?
The canonical SMILES for 4-[1-[[2-(4-fluorophenoxy)phenyl]sulfamoyl]-2-oxo-2-(piperidin-4-ylmethylamino)ethyl]benzamide is NC(=O)c1ccc(C(C(=O)NCC2CCNCC2)S(=O)(=O)Nc2ccccc2Oc2ccc(F)cc2)cc1.
What is the InChIKey of 4-[1-[[2-(4-fluorophenoxy)phenyl]sulfamoyl]-2-oxo-2-(piperidin-4-ylmethylamino)ethyl]benzamide?
The InChIKey is PQCVTWUDYBTDAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN4O5S/c28-21-9-11-22(12-10-21)37-24-4-2-1-3-23(24)32-38(35,36)25(19-5-7-20(8-6-19)26(29)33)27(34)31-17-18-13-15-30-16-14-18/h1-12,18,25,30,32H,13-17H2,(H2,29,33)(H,31,34).
What are the key properties of 4-[1-[[2-(4-fluorophenoxy)phenyl]sulfamoyl]-2-oxo-2-(piperidin-4-ylmethylamino)ethyl]benzamide?
4-[1-[[2-(4-fluorophenoxy)phenyl]sulfamoyl]-2-oxo-2-(piperidin-4-ylmethylamino)ethyl]benzamide has a molecular weight of 540.62 g/mol, XLogP of 3.32, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[2-(4-fluorophenoxy)phenyl]sulfamoyl]-2-oxo-2-(piperidin-4-ylmethylamino)ethyl]benzamide is sourced from PubChem (CID 71238380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).