2-(3-fluorophenyl)-N-[[3-[(1-hydroxy-2-methylpropan-2-yl)sulfamoyl]phenyl]methyl]pyrimidine-5-carboxamide

C22H23FN4O4S — CID 16665631

IUPAC2-(3-fluorophenyl)-N-[[3-[(1-hydroxy-2-methylpropan-2-yl)sulfamoyl]phenyl]methyl]pyrimidine-5-carboxamide
SMILESCC(C)(CO)NS(=O)(=O)c1cccc(CNC(=O)c2cnc(-c3cccc(F)c3)nc2)c1
InChIInChI=1S/C22H23FN4O4S/c1-22(2,14-28)27-32(30,31)19-8-3-5-15(9-19)11-26-21(29)17-12-24-20(25-13-17)16-6-4-7-18(23)10-16/h3-10,12-13,27-28H,11,14H2,1-2H3,(H,26,29)
InChIKeyLEBWFMOAVFZZQZ-UHFFFAOYSA-N
MW458.52 g/mol
LogP2.26
Rot. Bonds8

About 2-(3-fluorophenyl)-N-[[3-[(1-hydroxy-2-methylpropan-2-yl)sulfamoyl]phenyl]methyl]pyrimidine-5-carboxamide

2-(3-fluorophenyl)-N-[[3-[(1-hydroxy-2-methylpropan-2-yl)sulfamoyl]phenyl]methyl]pyrimidine-5-carboxamide (PubChem CID 16665631) has the molecular formula C22H23FN4O4S and a molecular weight of 458.52 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-N-[[3-[(1-hydroxy-2-methylpropan-2-yl)sulfamoyl]phenyl]methyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(3-fluorophenyl)-N-[[3-[(1-hydroxy-2-methylpropan-2-yl)sulfamoyl]phenyl]methyl]pyrimidine-5-carboxamide
PubChem CID16665631
Molecular FormulaC22H23FN4O4S
Molecular Weight458.52 g/mol
Exact Mass458.14
IUPAC Name2-(3-fluorophenyl)-N-[[3-[(1-hydroxy-2-methylpropan-2-yl)sulfamoyl]phenyl]methyl]pyrimidine-5-carboxamide
SMILESCC(C)(CO)NS(=O)(=O)c1cccc(CNC(=O)c2cnc(-c3cccc(F)c3)nc2)c1
InChIInChI=1S/C22H23FN4O4S/c1-22(2,14-28)27-32(30,31)19-8-3-5-15(9-19)11-26-21(29)17-12-24-20(25-13-17)16-6-4-7-18(23)10-16/h3-10,12-13,27-28H,11,14H2,1-2H3,(H,26,29)
InChIKeyLEBWFMOAVFZZQZ-UHFFFAOYSA-N
XLogP2.26
TPSA121.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-N-[[3-[(1-hydroxy-2-methylpropan-2-yl)sulfamoyl]phenyl]methyl]pyrimidine-5-carboxamide?
The IUPAC name of 2-(3-fluorophenyl)-N-[[3-[(1-hydroxy-2-methylpropan-2-yl)sulfamoyl]phenyl]methyl]pyrimidine-5-carboxamide (CID 16665631) is 2-(3-fluorophenyl)-N-[[3-[(1-hydroxy-2-methylpropan-2-yl)sulfamoyl]phenyl]methyl]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(3-fluorophenyl)-N-[[3-[(1-hydroxy-2-methylpropan-2-yl)sulfamoyl]phenyl]methyl]pyrimidine-5-carboxamide?
The canonical SMILES for 2-(3-fluorophenyl)-N-[[3-[(1-hydroxy-2-methylpropan-2-yl)sulfamoyl]phenyl]methyl]pyrimidine-5-carboxamide is CC(C)(CO)NS(=O)(=O)c1cccc(CNC(=O)c2cnc(-c3cccc(F)c3)nc2)c1.
What is the InChIKey of 2-(3-fluorophenyl)-N-[[3-[(1-hydroxy-2-methylpropan-2-yl)sulfamoyl]phenyl]methyl]pyrimidine-5-carboxamide?
The InChIKey is LEBWFMOAVFZZQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O4S/c1-22(2,14-28)27-32(30,31)19-8-3-5-15(9-19)11-26-21(29)17-12-24-20(25-13-17)16-6-4-7-18(23)10-16/h3-10,12-13,27-28H,11,14H2,1-2H3,(H,26,29).
What are the key properties of 2-(3-fluorophenyl)-N-[[3-[(1-hydroxy-2-methylpropan-2-yl)sulfamoyl]phenyl]methyl]pyrimidine-5-carboxamide?
2-(3-fluorophenyl)-N-[[3-[(1-hydroxy-2-methylpropan-2-yl)sulfamoyl]phenyl]methyl]pyrimidine-5-carboxamide has a molecular weight of 458.52 g/mol, XLogP of 2.26, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)-N-[[3-[(1-hydroxy-2-methylpropan-2-yl)sulfamoyl]phenyl]methyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 16665631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).