N-[5-(bromomethyl)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]ethanesulfonamide

C16H19BrFN3O2S — CID 68573433

IUPACN-[5-(bromomethyl)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1nc(-c2ccc(F)cc2)c(CBr)c(C(C)C)n1
InChIInChI=1S/C16H19BrFN3O2S/c1-4-24(22,23)21-16-19-14(10(2)3)13(9-17)15(20-16)11-5-7-12(18)8-6-11/h5-8,10H,4,9H2,1-3H3,(H,19,20,21)
InChIKeyKZVMVMIWNNULRH-UHFFFAOYSA-N
MW416.32 g/mol
LogP4.06
Rot. Bonds6

About N-[5-(bromomethyl)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]ethanesulfonamide

N-[5-(bromomethyl)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]ethanesulfonamide (PubChem CID 68573433) has the molecular formula C16H19BrFN3O2S and a molecular weight of 416.32 g/mol. Its IUPAC name is N-[5-(bromomethyl)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]ethanesulfonamide.

Molecular Properties

Compound NameN-[5-(bromomethyl)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]ethanesulfonamide
PubChem CID68573433
Molecular FormulaC16H19BrFN3O2S
Molecular Weight416.32 g/mol
Exact Mass415.04
IUPAC NameN-[5-(bromomethyl)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1nc(-c2ccc(F)cc2)c(CBr)c(C(C)C)n1
InChIInChI=1S/C16H19BrFN3O2S/c1-4-24(22,23)21-16-19-14(10(2)3)13(9-17)15(20-16)11-5-7-12(18)8-6-11/h5-8,10H,4,9H2,1-3H3,(H,19,20,21)
InChIKeyKZVMVMIWNNULRH-UHFFFAOYSA-N
XLogP4.06
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.32
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-(bromomethyl)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]ethanesulfonamide?
The IUPAC name of N-[5-(bromomethyl)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]ethanesulfonamide (CID 68573433) is N-[5-(bromomethyl)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]ethanesulfonamide.
What is the SMILES notation for N-[5-(bromomethyl)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]ethanesulfonamide?
The canonical SMILES for N-[5-(bromomethyl)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]ethanesulfonamide is CCS(=O)(=O)Nc1nc(-c2ccc(F)cc2)c(CBr)c(C(C)C)n1.
What is the InChIKey of N-[5-(bromomethyl)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]ethanesulfonamide?
The InChIKey is KZVMVMIWNNULRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrFN3O2S/c1-4-24(22,23)21-16-19-14(10(2)3)13(9-17)15(20-16)11-5-7-12(18)8-6-11/h5-8,10H,4,9H2,1-3H3,(H,19,20,21).
What are the key properties of N-[5-(bromomethyl)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]ethanesulfonamide?
N-[5-(bromomethyl)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]ethanesulfonamide has a molecular weight of 416.32 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(bromomethyl)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]ethanesulfonamide is sourced from PubChem (CID 68573433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).