N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2R,3R)-3,4-dihydroxybutan-2-yl]oxypyrimidin-4-yl]piperazine-1-sulfonamide

C19H25F2N5O5S2 — CID 11497070

IUPACN-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2R,3R)-3,4-dihydroxybutan-2-yl]oxypyrimidin-4-yl]piperazine-1-sulfonamide
SMILESC[C@@H](Oc1cc(NS(=O)(=O)N2CCNCC2)nc(SCc2cccc(F)c2F)n1)[C@H](O)CO
InChIInChI=1S/C19H25F2N5O5S2/c1-12(15(28)10-27)31-17-9-16(25-33(29,30)26-7-5-22-6-8-26)23-19(24-17)32-11-13-3-2-4-14(20)18(13)21/h2-4,9,12,15,22,27-28H,5-8,10-11H2,1H3,(H,23,24,25)/t12-,15-/m1/s1
InChIKeyOQQVPIXZKMQYTK-IUODEOHRSA-N
MW505.57 g/mol
LogP0.73
Rot. Bonds10

About N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2R,3R)-3,4-dihydroxybutan-2-yl]oxypyrimidin-4-yl]piperazine-1-sulfonamide

N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2R,3R)-3,4-dihydroxybutan-2-yl]oxypyrimidin-4-yl]piperazine-1-sulfonamide (PubChem CID 11497070) has the molecular formula C19H25F2N5O5S2 and a molecular weight of 505.57 g/mol. Its IUPAC name is N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2R,3R)-3,4-dihydroxybutan-2-yl]oxypyrimidin-4-yl]piperazine-1-sulfonamide.

Molecular Properties

Compound NameN-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2R,3R)-3,4-dihydroxybutan-2-yl]oxypyrimidin-4-yl]piperazine-1-sulfonamide
PubChem CID11497070
Molecular FormulaC19H25F2N5O5S2
Molecular Weight505.57 g/mol
Exact Mass505.13
IUPAC NameN-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2R,3R)-3,4-dihydroxybutan-2-yl]oxypyrimidin-4-yl]piperazine-1-sulfonamide
SMILESC[C@@H](Oc1cc(NS(=O)(=O)N2CCNCC2)nc(SCc2cccc(F)c2F)n1)[C@H](O)CO
InChIInChI=1S/C19H25F2N5O5S2/c1-12(15(28)10-27)31-17-9-16(25-33(29,30)26-7-5-22-6-8-26)23-19(24-17)32-11-13-3-2-4-14(20)18(13)21/h2-4,9,12,15,22,27-28H,5-8,10-11H2,1H3,(H,23,24,25)/t12-,15-/m1/s1
InChIKeyOQQVPIXZKMQYTK-IUODEOHRSA-N
XLogP0.73
TPSA136.91 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.57
LogP ≤ 50.73
H-Bond Donors ≤ 54
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]piperazine-1-sulfonamide?
The IUPAC name of N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2R,3R)-3,4-dihydroxybutan-2-yl]oxypyrimidin-4-yl]piperazine-1-sulfonamide (CID 11497070) is N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2R,3R)-3,4-dihydroxybutan-2-yl]oxypyrimidin-4-yl]piperazine-1-sulfonamide.
What is the SMILES notation for N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2R,3R)-3,4-dihydroxybutan-2-yl]oxypyrimidin-4-yl]piperazine-1-sulfonamide?
The canonical SMILES for N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2R,3R)-3,4-dihydroxybutan-2-yl]oxypyrimidin-4-yl]piperazine-1-sulfonamide is C[C@@H](Oc1cc(NS(=O)(=O)N2CCNCC2)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]piperazine-1-sulfonamide?
The InChIKey is OQQVPIXZKMQYTK-IUODEOHRSA-N. The full InChI is InChI=1S/C19H25F2N5O5S2/c1-12(15(28)10-27)31-17-9-16(25-33(29,30)26-7-5-22-6-8-26)23-19(24-17)32-11-13-3-2-4-14(20)18(13)21/h2-4,9,12,15,22,27-28H,5-8,10-11H2,1H3,(H,23,24,25)/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]piperazine-1-sulfonamide?
N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2R,3R)-3,4-dihydroxybutan-2-yl]oxypyrimidin-4-yl]piperazine-1-sulfonamide has a molecular weight of 505.57 g/mol, XLogP of 0.73, 10 rotatable bonds, 4 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]piperazine-1-sulfonamide is sourced from PubChem (CID 11497070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).