N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2R)-1-hydroxypropan-2-yl]oxypyrimidin-4-yl]-1-methyl-6-oxopyridine-3-sulfonamide

C20H20F2N4O5S2 — CID 11591385

IUPACN-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2R)-1-hydroxypropan-2-yl]oxypyrimidin-4-yl]-1-methyl-6-oxopyridine-3-sulfonamide
SMILESC[C@H](CO)Oc1cc(NS(=O)(=O)c2ccc(=O)n(C)c2)nc(SCc2cccc(F)c2F)n1
InChIInChI=1S/C20H20F2N4O5S2/c1-12(10-27)31-17-8-16(25-33(29,30)14-6-7-18(28)26(2)9-14)23-20(24-17)32-11-13-4-3-5-15(21)19(13)22/h3-9,12,27H,10-11H2,1-2H3,(H,23,24,25)/t12-/m1/s1
InChIKeyMOAKFSKQBKCVTK-GFCCVEGCSA-N
MW498.53 g/mol
LogP2.31
Rot. Bonds9

About N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2R)-1-hydroxypropan-2-yl]oxypyrimidin-4-yl]-1-methyl-6-oxopyridine-3-sulfonamide

N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2R)-1-hydroxypropan-2-yl]oxypyrimidin-4-yl]-1-methyl-6-oxopyridine-3-sulfonamide (PubChem CID 11591385) has the molecular formula C20H20F2N4O5S2 and a molecular weight of 498.53 g/mol. Its IUPAC name is N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2R)-1-hydroxypropan-2-yl]oxypyrimidin-4-yl]-1-methyl-6-oxopyridine-3-sulfonamide.

Molecular Properties

Compound NameN-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2R)-1-hydroxypropan-2-yl]oxypyrimidin-4-yl]-1-methyl-6-oxopyridine-3-sulfonamide
PubChem CID11591385
Molecular FormulaC20H20F2N4O5S2
Molecular Weight498.53 g/mol
Exact Mass498.08
IUPAC NameN-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2R)-1-hydroxypropan-2-yl]oxypyrimidin-4-yl]-1-methyl-6-oxopyridine-3-sulfonamide
SMILESC[C@H](CO)Oc1cc(NS(=O)(=O)c2ccc(=O)n(C)c2)nc(SCc2cccc(F)c2F)n1
InChIInChI=1S/C20H20F2N4O5S2/c1-12(10-27)31-17-8-16(25-33(29,30)14-6-7-18(28)26(2)9-14)23-20(24-17)32-11-13-4-3-5-15(21)19(13)22/h3-9,12,27H,10-11H2,1-2H3,(H,23,24,25)/t12-/m1/s1
InChIKeyMOAKFSKQBKCVTK-GFCCVEGCSA-N
XLogP2.31
TPSA123.41 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.53
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2R)-1-hydroxypropan-2-yl]oxypyrimidin-4-yl]-1-methyl-6-oxopyridine-3-sulfonamide?
The IUPAC name of N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2R)-1-hydroxypropan-2-yl]oxypyrimidin-4-yl]-1-methyl-6-oxopyridine-3-sulfonamide (CID 11591385) is N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2R)-1-hydroxypropan-2-yl]oxypyrimidin-4-yl]-1-methyl-6-oxopyridine-3-sulfonamide.
What is the SMILES notation for N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2R)-1-hydroxypropan-2-yl]oxypyrimidin-4-yl]-1-methyl-6-oxopyridine-3-sulfonamide?
The canonical SMILES for N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2R)-1-hydroxypropan-2-yl]oxypyrimidin-4-yl]-1-methyl-6-oxopyridine-3-sulfonamide is C[C@H](CO)Oc1cc(NS(=O)(=O)c2ccc(=O)n(C)c2)nc(SCc2cccc(F)c2F)n1.
What is the InChIKey of N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2R)-1-hydroxypropan-2-yl]oxypyrimidin-4-yl]-1-methyl-6-oxopyridine-3-sulfonamide?
The InChIKey is MOAKFSKQBKCVTK-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H20F2N4O5S2/c1-12(10-27)31-17-8-16(25-33(29,30)14-6-7-18(28)26(2)9-14)23-20(24-17)32-11-13-4-3-5-15(21)19(13)22/h3-9,12,27H,10-11H2,1-2H3,(H,23,24,25)/t12-/m1/s1.
What are the key properties of N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2R)-1-hydroxypropan-2-yl]oxypyrimidin-4-yl]-1-methyl-6-oxopyridine-3-sulfonamide?
N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2R)-1-hydroxypropan-2-yl]oxypyrimidin-4-yl]-1-methyl-6-oxopyridine-3-sulfonamide has a molecular weight of 498.53 g/mol, XLogP of 2.31, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2R)-1-hydroxypropan-2-yl]oxypyrimidin-4-yl]-1-methyl-6-oxopyridine-3-sulfonamide is sourced from PubChem (CID 11591385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).