[1-[5-[(4-fluorophenyl)methyl-(2-methylpropyl)sulfamoyl]pyrimidin-2-yl]piperidin-4-yl] methanesulfonate

C21H29FN4O5S2 — CID 118526921

IUPAC[1-[5-[(4-fluorophenyl)methyl-(2-methylpropyl)sulfamoyl]pyrimidin-2-yl]piperidin-4-yl] methanesulfonate
SMILESCC(C)CN(Cc1ccc(F)cc1)S(=O)(=O)c1cnc(N2CCC(OS(C)(=O)=O)CC2)nc1
InChIInChI=1S/C21H29FN4O5S2/c1-16(2)14-26(15-17-4-6-18(22)7-5-17)33(29,30)20-12-23-21(24-13-20)25-10-8-19(9-11-25)31-32(3,27)28/h4-7,12-13,16,19H,8-11,14-15H2,1-3H3
InChIKeyLAZWNSIJUHBDII-UHFFFAOYSA-N
MW500.62 g/mol
LogP2.41
Rot. Bonds9

About [1-[5-[(4-fluorophenyl)methyl-(2-methylpropyl)sulfamoyl]pyrimidin-2-yl]piperidin-4-yl] methanesulfonate

[1-[5-[(4-fluorophenyl)methyl-(2-methylpropyl)sulfamoyl]pyrimidin-2-yl]piperidin-4-yl] methanesulfonate (PubChem CID 118526921) has the molecular formula C21H29FN4O5S2 and a molecular weight of 500.62 g/mol. Its IUPAC name is [1-[5-[(4-fluorophenyl)methyl-(2-methylpropyl)sulfamoyl]pyrimidin-2-yl]piperidin-4-yl] methanesulfonate.

Molecular Properties

Compound Name[1-[5-[(4-fluorophenyl)methyl-(2-methylpropyl)sulfamoyl]pyrimidin-2-yl]piperidin-4-yl] methanesulfonate
PubChem CID118526921
Molecular FormulaC21H29FN4O5S2
Molecular Weight500.62 g/mol
Exact Mass500.16
IUPAC Name[1-[5-[(4-fluorophenyl)methyl-(2-methylpropyl)sulfamoyl]pyrimidin-2-yl]piperidin-4-yl] methanesulfonate
SMILESCC(C)CN(Cc1ccc(F)cc1)S(=O)(=O)c1cnc(N2CCC(OS(C)(=O)=O)CC2)nc1
InChIInChI=1S/C21H29FN4O5S2/c1-16(2)14-26(15-17-4-6-18(22)7-5-17)33(29,30)20-12-23-21(24-13-20)25-10-8-19(9-11-25)31-32(3,27)28/h4-7,12-13,16,19H,8-11,14-15H2,1-3H3
InChIKeyLAZWNSIJUHBDII-UHFFFAOYSA-N
XLogP2.41
TPSA109.77 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.62
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[5-[(4-fluorophenyl)methyl-(2-methylpropyl)sulfamoyl]pyrimidin-2-yl]piperidin-4-yl] methanesulfonate?
The IUPAC name of [1-[5-[(4-fluorophenyl)methyl-(2-methylpropyl)sulfamoyl]pyrimidin-2-yl]piperidin-4-yl] methanesulfonate (CID 118526921) is [1-[5-[(4-fluorophenyl)methyl-(2-methylpropyl)sulfamoyl]pyrimidin-2-yl]piperidin-4-yl] methanesulfonate.
What is the SMILES notation for [1-[5-[(4-fluorophenyl)methyl-(2-methylpropyl)sulfamoyl]pyrimidin-2-yl]piperidin-4-yl] methanesulfonate?
The canonical SMILES for [1-[5-[(4-fluorophenyl)methyl-(2-methylpropyl)sulfamoyl]pyrimidin-2-yl]piperidin-4-yl] methanesulfonate is CC(C)CN(Cc1ccc(F)cc1)S(=O)(=O)c1cnc(N2CCC(OS(C)(=O)=O)CC2)nc1.
What is the InChIKey of [1-[5-[(4-fluorophenyl)methyl-(2-methylpropyl)sulfamoyl]pyrimidin-2-yl]piperidin-4-yl] methanesulfonate?
The InChIKey is LAZWNSIJUHBDII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN4O5S2/c1-16(2)14-26(15-17-4-6-18(22)7-5-17)33(29,30)20-12-23-21(24-13-20)25-10-8-19(9-11-25)31-32(3,27)28/h4-7,12-13,16,19H,8-11,14-15H2,1-3H3.
What are the key properties of [1-[5-[(4-fluorophenyl)methyl-(2-methylpropyl)sulfamoyl]pyrimidin-2-yl]piperidin-4-yl] methanesulfonate?
[1-[5-[(4-fluorophenyl)methyl-(2-methylpropyl)sulfamoyl]pyrimidin-2-yl]piperidin-4-yl] methanesulfonate has a molecular weight of 500.62 g/mol, XLogP of 2.41, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-[(4-fluorophenyl)methyl-(2-methylpropyl)sulfamoyl]pyrimidin-2-yl]piperidin-4-yl] methanesulfonate is sourced from PubChem (CID 118526921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).