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

C16H21FN3O2PS — CID 69183652

IUPACN-[4-(4-fluorophenyl)-5-(phosphanylmethyl)-6-propan-2-ylpyrimidin-2-yl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1nc(-c2ccc(F)cc2)c(CP)c(C(C)C)n1
InChIInChI=1S/C16H21FN3O2PS/c1-4-24(21,22)20-16-18-14(10(2)3)13(9-23)15(19-16)11-5-7-12(17)8-6-11/h5-8,10H,4,9,23H2,1-3H3,(H,18,19,20)
InChIKeyLWZFBVFHOLWFHP-UHFFFAOYSA-N
MW369.40 g/mol
LogP3.54
Rot. Bonds6

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

N-[4-(4-fluorophenyl)-5-(phosphanylmethyl)-6-propan-2-ylpyrimidin-2-yl]ethanesulfonamide (PubChem CID 69183652) has the molecular formula C16H21FN3O2PS and a molecular weight of 369.40 g/mol. Its IUPAC name is N-[4-(4-fluorophenyl)-5-(phosphanylmethyl)-6-propan-2-ylpyrimidin-2-yl]ethanesulfonamide.

Molecular Properties

Compound NameN-[4-(4-fluorophenyl)-5-(phosphanylmethyl)-6-propan-2-ylpyrimidin-2-yl]ethanesulfonamide
PubChem CID69183652
Molecular FormulaC16H21FN3O2PS
Molecular Weight369.40 g/mol
Exact Mass369.11
IUPAC NameN-[4-(4-fluorophenyl)-5-(phosphanylmethyl)-6-propan-2-ylpyrimidin-2-yl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1nc(-c2ccc(F)cc2)c(CP)c(C(C)C)n1
InChIInChI=1S/C16H21FN3O2PS/c1-4-24(21,22)20-16-18-14(10(2)3)13(9-23)15(19-16)11-5-7-12(17)8-6-11/h5-8,10H,4,9,23H2,1-3H3,(H,18,19,20)
InChIKeyLWZFBVFHOLWFHP-UHFFFAOYSA-N
XLogP3.54
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.40
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-fluorophenyl)-5-(phosphanylmethyl)-6-propan-2-ylpyrimidin-2-yl]ethanesulfonamide?
The IUPAC name of N-[4-(4-fluorophenyl)-5-(phosphanylmethyl)-6-propan-2-ylpyrimidin-2-yl]ethanesulfonamide (CID 69183652) is N-[4-(4-fluorophenyl)-5-(phosphanylmethyl)-6-propan-2-ylpyrimidin-2-yl]ethanesulfonamide.
What is the SMILES notation for N-[4-(4-fluorophenyl)-5-(phosphanylmethyl)-6-propan-2-ylpyrimidin-2-yl]ethanesulfonamide?
The canonical SMILES for N-[4-(4-fluorophenyl)-5-(phosphanylmethyl)-6-propan-2-ylpyrimidin-2-yl]ethanesulfonamide is CCS(=O)(=O)Nc1nc(-c2ccc(F)cc2)c(CP)c(C(C)C)n1.
What is the InChIKey of N-[4-(4-fluorophenyl)-5-(phosphanylmethyl)-6-propan-2-ylpyrimidin-2-yl]ethanesulfonamide?
The InChIKey is LWZFBVFHOLWFHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN3O2PS/c1-4-24(21,22)20-16-18-14(10(2)3)13(9-23)15(19-16)11-5-7-12(17)8-6-11/h5-8,10H,4,9,23H2,1-3H3,(H,18,19,20).
What are the key properties of N-[4-(4-fluorophenyl)-5-(phosphanylmethyl)-6-propan-2-ylpyrimidin-2-yl]ethanesulfonamide?
N-[4-(4-fluorophenyl)-5-(phosphanylmethyl)-6-propan-2-ylpyrimidin-2-yl]ethanesulfonamide has a molecular weight of 369.40 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-fluorophenyl)-5-(phosphanylmethyl)-6-propan-2-ylpyrimidin-2-yl]ethanesulfonamide is sourced from PubChem (CID 69183652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).