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

C19H24F2N4O6S2 — CID 59558763

IUPACN-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2R,3R)-3,4-dihydroxybutan-2-yl]oxypyrimidin-4-yl]morpholine-4-sulfonamide
SMILESC[C@@H](Oc1cc(NS(=O)(=O)N2CCOCC2)nc(SCc2cccc(F)c2F)n1)[C@H](O)CO
InChIInChI=1S/C19H24F2N4O6S2/c1-12(15(27)10-26)31-17-9-16(24-33(28,29)25-5-7-30-8-6-25)22-19(23-17)32-11-13-3-2-4-14(20)18(13)21/h2-4,9,12,15,26-27H,5-8,10-11H2,1H3,(H,22,23,24)/t12-,15-/m1/s1
InChIKeyKKMQQNZJZZLKJP-IUODEOHRSA-N
MW506.55 g/mol
LogP1.16
Rot. Bonds10

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

N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2R,3R)-3,4-dihydroxybutan-2-yl]oxypyrimidin-4-yl]morpholine-4-sulfonamide (PubChem CID 59558763) has the molecular formula C19H24F2N4O6S2 and a molecular weight of 506.55 g/mol. Its IUPAC name is N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2R,3R)-3,4-dihydroxybutan-2-yl]oxypyrimidin-4-yl]morpholine-4-sulfonamide.

Molecular Properties

Compound NameN-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2R,3R)-3,4-dihydroxybutan-2-yl]oxypyrimidin-4-yl]morpholine-4-sulfonamide
PubChem CID59558763
Molecular FormulaC19H24F2N4O6S2
Molecular Weight506.55 g/mol
Exact Mass506.11
IUPAC NameN-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2R,3R)-3,4-dihydroxybutan-2-yl]oxypyrimidin-4-yl]morpholine-4-sulfonamide
SMILESC[C@@H](Oc1cc(NS(=O)(=O)N2CCOCC2)nc(SCc2cccc(F)c2F)n1)[C@H](O)CO
InChIInChI=1S/C19H24F2N4O6S2/c1-12(15(27)10-26)31-17-9-16(24-33(28,29)25-5-7-30-8-6-25)22-19(23-17)32-11-13-3-2-4-14(20)18(13)21/h2-4,9,12,15,26-27H,5-8,10-11H2,1H3,(H,22,23,24)/t12-,15-/m1/s1
InChIKeyKKMQQNZJZZLKJP-IUODEOHRSA-N
XLogP1.16
TPSA134.11 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.55
LogP ≤ 51.16
H-Bond Donors ≤ 53
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,3R)-3,4-dihydroxybutan-2-yl]oxypyrimidin-4-yl]morpholine-4-sulfonamide?
The IUPAC name of N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2R,3R)-3,4-dihydroxybutan-2-yl]oxypyrimidin-4-yl]morpholine-4-sulfonamide (CID 59558763) is N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2R,3R)-3,4-dihydroxybutan-2-yl]oxypyrimidin-4-yl]morpholine-4-sulfonamide.
What is the SMILES notation for N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2R,3R)-3,4-dihydroxybutan-2-yl]oxypyrimidin-4-yl]morpholine-4-sulfonamide?
The canonical SMILES for N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2R,3R)-3,4-dihydroxybutan-2-yl]oxypyrimidin-4-yl]morpholine-4-sulfonamide is C[C@@H](Oc1cc(NS(=O)(=O)N2CCOCC2)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]morpholine-4-sulfonamide?
The InChIKey is KKMQQNZJZZLKJP-IUODEOHRSA-N. The full InChI is InChI=1S/C19H24F2N4O6S2/c1-12(15(27)10-26)31-17-9-16(24-33(28,29)25-5-7-30-8-6-25)22-19(23-17)32-11-13-3-2-4-14(20)18(13)21/h2-4,9,12,15,26-27H,5-8,10-11H2,1H3,(H,22,23,24)/t12-,15-/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]morpholine-4-sulfonamide?
N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2R,3R)-3,4-dihydroxybutan-2-yl]oxypyrimidin-4-yl]morpholine-4-sulfonamide has a molecular weight of 506.55 g/mol, XLogP of 1.16, 10 rotatable bonds, 3 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,3R)-3,4-dihydroxybutan-2-yl]oxypyrimidin-4-yl]morpholine-4-sulfonamide is sourced from PubChem (CID 59558763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).