N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2R,3R)-3,4-dihydroxybutan-2-yl]oxypyrimidin-4-yl]methanesulfonamide

C16H19F2N3O5S2 — CID 11568270

IUPACN-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2R,3R)-3,4-dihydroxybutan-2-yl]oxypyrimidin-4-yl]methanesulfonamide
SMILESCC(Oc1cc(NS(C)(=O)=O)nc(SCc2cccc(F)c2F)n1)[C@H](O)CO
InChIInChI=1S/C16H19F2N3O5S2/c1-9(12(23)7-22)26-14-6-13(21-28(2,24)25)19-16(20-14)27-8-10-4-3-5-11(17)15(10)18/h3-6,9,12,22-23H,7-8H2,1-2H3,(H,19,20,21)/t9?,12-/m1/s1
InChIKeyVYBIXBYFWCLTPV-FFFFSGIJSA-N
MW435.47 g/mol
LogP1.54
Rot. Bonds9

About N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2R,3R)-3,4-dihydroxybutan-2-yl]oxypyrimidin-4-yl]methanesulfonamide

N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2R,3R)-3,4-dihydroxybutan-2-yl]oxypyrimidin-4-yl]methanesulfonamide (PubChem CID 11568270) has the molecular formula C16H19F2N3O5S2 and a molecular weight of 435.47 g/mol. Its IUPAC name is N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2R,3R)-3,4-dihydroxybutan-2-yl]oxypyrimidin-4-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2R,3R)-3,4-dihydroxybutan-2-yl]oxypyrimidin-4-yl]methanesulfonamide
PubChem CID11568270
Molecular FormulaC16H19F2N3O5S2
Molecular Weight435.47 g/mol
Exact Mass435.07
IUPAC NameN-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2R,3R)-3,4-dihydroxybutan-2-yl]oxypyrimidin-4-yl]methanesulfonamide
SMILESCC(Oc1cc(NS(C)(=O)=O)nc(SCc2cccc(F)c2F)n1)[C@H](O)CO
InChIInChI=1S/C16H19F2N3O5S2/c1-9(12(23)7-22)26-14-6-13(21-28(2,24)25)19-16(20-14)27-8-10-4-3-5-11(17)15(10)18/h3-6,9,12,22-23H,7-8H2,1-2H3,(H,19,20,21)/t9?,12-/m1/s1
InChIKeyVYBIXBYFWCLTPV-FFFFSGIJSA-N
XLogP1.54
TPSA121.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.47
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2R,3R)-3,4-dihydroxybutan-2-yl]oxypyrimidin-4-yl]methanesulfonamide?
The IUPAC name of N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2R,3R)-3,4-dihydroxybutan-2-yl]oxypyrimidin-4-yl]methanesulfonamide (CID 11568270) is N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2R,3R)-3,4-dihydroxybutan-2-yl]oxypyrimidin-4-yl]methanesulfonamide.
What is the SMILES notation for N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2R,3R)-3,4-dihydroxybutan-2-yl]oxypyrimidin-4-yl]methanesulfonamide?
The canonical SMILES for N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2R,3R)-3,4-dihydroxybutan-2-yl]oxypyrimidin-4-yl]methanesulfonamide is CC(Oc1cc(NS(C)(=O)=O)nc(SCc2cccc(F)c2F)n1)[C@H](O)CO.
What is the InChIKey of N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2R,3R)-3,4-dihydroxybutan-2-yl]oxypyrimidin-4-yl]methanesulfonamide?
The InChIKey is VYBIXBYFWCLTPV-FFFFSGIJSA-N. The full InChI is InChI=1S/C16H19F2N3O5S2/c1-9(12(23)7-22)26-14-6-13(21-28(2,24)25)19-16(20-14)27-8-10-4-3-5-11(17)15(10)18/h3-6,9,12,22-23H,7-8H2,1-2H3,(H,19,20,21)/t9?,12-/m1/s1.
What are the key properties of N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2R,3R)-3,4-dihydroxybutan-2-yl]oxypyrimidin-4-yl]methanesulfonamide?
N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2R,3R)-3,4-dihydroxybutan-2-yl]oxypyrimidin-4-yl]methanesulfonamide has a molecular weight of 435.47 g/mol, XLogP of 1.54, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2R,3R)-3,4-dihydroxybutan-2-yl]oxypyrimidin-4-yl]methanesulfonamide is sourced from PubChem (CID 11568270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).