N-[4-(4-fluorophenyl)-5-(methylsulfonylmethyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide

C17H22FN3O4S2 — CID 69239545

IUPACN-[4-(4-fluorophenyl)-5-(methylsulfonylmethyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide
SMILESCC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1CS(C)(=O)=O
InChIInChI=1S/C17H22FN3O4S2/c1-11(2)15-14(10-26(4,22)23)16(12-6-8-13(18)9-7-12)20-17(19-15)21(3)27(5,24)25/h6-9,11H,10H2,1-5H3
InChIKeyOJHHNVWQGFHEPA-UHFFFAOYSA-N
MW415.51 g/mol
LogP2.35
Rot. Bonds6

About N-[4-(4-fluorophenyl)-5-(methylsulfonylmethyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide

N-[4-(4-fluorophenyl)-5-(methylsulfonylmethyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide (PubChem CID 69239545) has the molecular formula C17H22FN3O4S2 and a molecular weight of 415.51 g/mol. Its IUPAC name is N-[4-(4-fluorophenyl)-5-(methylsulfonylmethyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[4-(4-fluorophenyl)-5-(methylsulfonylmethyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide
PubChem CID69239545
Molecular FormulaC17H22FN3O4S2
Molecular Weight415.51 g/mol
Exact Mass415.10
IUPAC NameN-[4-(4-fluorophenyl)-5-(methylsulfonylmethyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide
SMILESCC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1CS(C)(=O)=O
InChIInChI=1S/C17H22FN3O4S2/c1-11(2)15-14(10-26(4,22)23)16(12-6-8-13(18)9-7-12)20-17(19-15)21(3)27(5,24)25/h6-9,11H,10H2,1-5H3
InChIKeyOJHHNVWQGFHEPA-UHFFFAOYSA-N
XLogP2.35
TPSA97.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.51
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-fluorophenyl)-5-(methylsulfonylmethyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide?
The IUPAC name of N-[4-(4-fluorophenyl)-5-(methylsulfonylmethyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide (CID 69239545) is N-[4-(4-fluorophenyl)-5-(methylsulfonylmethyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[4-(4-fluorophenyl)-5-(methylsulfonylmethyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[4-(4-fluorophenyl)-5-(methylsulfonylmethyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide is CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1CS(C)(=O)=O.
What is the InChIKey of N-[4-(4-fluorophenyl)-5-(methylsulfonylmethyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide?
The InChIKey is OJHHNVWQGFHEPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN3O4S2/c1-11(2)15-14(10-26(4,22)23)16(12-6-8-13(18)9-7-12)20-17(19-15)21(3)27(5,24)25/h6-9,11H,10H2,1-5H3.
What are the key properties of N-[4-(4-fluorophenyl)-5-(methylsulfonylmethyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide?
N-[4-(4-fluorophenyl)-5-(methylsulfonylmethyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide has a molecular weight of 415.51 g/mol, XLogP of 2.35, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-fluorophenyl)-5-(methylsulfonylmethyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 69239545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).