N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(3S)-3,4-dihydroxy-2-methylbutan-2-yl]oxypyrimidin-4-yl]azetidine-1-sulfonamide

C19H24F2N4O5S2 — CID 59558826

IUPACN-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(3S)-3,4-dihydroxy-2-methylbutan-2-yl]oxypyrimidin-4-yl]azetidine-1-sulfonamide
SMILESCC(C)(Oc1cc(NS(=O)(=O)N2CCC2)nc(SCc2cccc(F)c2F)n1)[C@@H](O)CO
InChIInChI=1S/C19H24F2N4O5S2/c1-19(2,14(27)10-26)30-16-9-15(24-32(28,29)25-7-4-8-25)22-18(23-16)31-11-12-5-3-6-13(20)17(12)21/h3,5-6,9,14,26-27H,4,7-8,10-11H2,1-2H3,(H,22,23,24)/t14-/m0/s1
InChIKeyMHYNHXIOHSVSOC-AWEZNQCLSA-N
MW490.55 g/mol
LogP1.92
Rot. Bonds10

About N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(3S)-3,4-dihydroxy-2-methylbutan-2-yl]oxypyrimidin-4-yl]azetidine-1-sulfonamide

N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(3S)-3,4-dihydroxy-2-methylbutan-2-yl]oxypyrimidin-4-yl]azetidine-1-sulfonamide (PubChem CID 59558826) has the molecular formula C19H24F2N4O5S2 and a molecular weight of 490.55 g/mol. Its IUPAC name is N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(3S)-3,4-dihydroxy-2-methylbutan-2-yl]oxypyrimidin-4-yl]azetidine-1-sulfonamide.

Molecular Properties

Compound NameN-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(3S)-3,4-dihydroxy-2-methylbutan-2-yl]oxypyrimidin-4-yl]azetidine-1-sulfonamide
PubChem CID59558826
Molecular FormulaC19H24F2N4O5S2
Molecular Weight490.55 g/mol
Exact Mass490.12
IUPAC NameN-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(3S)-3,4-dihydroxy-2-methylbutan-2-yl]oxypyrimidin-4-yl]azetidine-1-sulfonamide
SMILESCC(C)(Oc1cc(NS(=O)(=O)N2CCC2)nc(SCc2cccc(F)c2F)n1)[C@@H](O)CO
InChIInChI=1S/C19H24F2N4O5S2/c1-19(2,14(27)10-26)30-16-9-15(24-32(28,29)25-7-4-8-25)22-18(23-16)31-11-12-5-3-6-13(20)17(12)21/h3,5-6,9,14,26-27H,4,7-8,10-11H2,1-2H3,(H,22,23,24)/t14-/m0/s1
InChIKeyMHYNHXIOHSVSOC-AWEZNQCLSA-N
XLogP1.92
TPSA124.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.55
LogP ≤ 51.92
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-[(3S)-3,4-dihydroxy-2-methylbutan-2-yl]oxypyrimidin-4-yl]azetidine-1-sulfonamide?
The IUPAC name of N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(3S)-3,4-dihydroxy-2-methylbutan-2-yl]oxypyrimidin-4-yl]azetidine-1-sulfonamide (CID 59558826) is N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(3S)-3,4-dihydroxy-2-methylbutan-2-yl]oxypyrimidin-4-yl]azetidine-1-sulfonamide.
What is the SMILES notation for N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(3S)-3,4-dihydroxy-2-methylbutan-2-yl]oxypyrimidin-4-yl]azetidine-1-sulfonamide?
The canonical SMILES for N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(3S)-3,4-dihydroxy-2-methylbutan-2-yl]oxypyrimidin-4-yl]azetidine-1-sulfonamide is CC(C)(Oc1cc(NS(=O)(=O)N2CCC2)nc(SCc2cccc(F)c2F)n1)[C@@H](O)CO.
What is the InChIKey of N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(3S)-3,4-dihydroxy-2-methylbutan-2-yl]oxypyrimidin-4-yl]azetidine-1-sulfonamide?
The InChIKey is MHYNHXIOHSVSOC-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H24F2N4O5S2/c1-19(2,14(27)10-26)30-16-9-15(24-32(28,29)25-7-4-8-25)22-18(23-16)31-11-12-5-3-6-13(20)17(12)21/h3,5-6,9,14,26-27H,4,7-8,10-11H2,1-2H3,(H,22,23,24)/t14-/m0/s1.
What are the key properties of N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(3S)-3,4-dihydroxy-2-methylbutan-2-yl]oxypyrimidin-4-yl]azetidine-1-sulfonamide?
N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(3S)-3,4-dihydroxy-2-methylbutan-2-yl]oxypyrimidin-4-yl]azetidine-1-sulfonamide has a molecular weight of 490.55 g/mol, XLogP of 1.92, 10 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-[(3S)-3,4-dihydroxy-2-methylbutan-2-yl]oxypyrimidin-4-yl]azetidine-1-sulfonamide is sourced from PubChem (CID 59558826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).