[1-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2R)-3-hydroxy-2-methylpropoxy]pyrimidin-4-yl]-2-methylpropan-2-yl] 4-sulfamoylpiperazine-1-carboxylate

C24H33F2N5O6S2 — CID 67969931

IUPAC[1-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2R)-3-hydroxy-2-methylpropoxy]pyrimidin-4-yl]-2-methylpropan-2-yl] 4-sulfamoylpiperazine-1-carboxylate
SMILESC[C@H](CO)COc1cc(CC(C)(C)OC(=O)N2CCN(S(N)(=O)=O)CC2)nc(SCc2cccc(F)c2F)n1
InChIInChI=1S/C24H33F2N5O6S2/c1-16(13-32)14-36-20-11-18(28-22(29-20)38-15-17-5-4-6-19(25)21(17)26)12-24(2,3)37-23(33)30-7-9-31(10-8-30)39(27,34)35/h4-6,11,16,32H,7-10,12-15H2,1-3H3,(H2,27,34,35)/t16-/m1/s1
InChIKeyLAVNENLPPUEQKE-MRXNPFEDSA-N
MW589.69 g/mol
LogP2.33
Rot. Bonds11

About [1-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2R)-3-hydroxy-2-methylpropoxy]pyrimidin-4-yl]-2-methylpropan-2-yl] 4-sulfamoylpiperazine-1-carboxylate

[1-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2R)-3-hydroxy-2-methylpropoxy]pyrimidin-4-yl]-2-methylpropan-2-yl] 4-sulfamoylpiperazine-1-carboxylate (PubChem CID 67969931) has the molecular formula C24H33F2N5O6S2 and a molecular weight of 589.69 g/mol. Its IUPAC name is [1-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2R)-3-hydroxy-2-methylpropoxy]pyrimidin-4-yl]-2-methylpropan-2-yl] 4-sulfamoylpiperazine-1-carboxylate.

Molecular Properties

Compound Name[1-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2R)-3-hydroxy-2-methylpropoxy]pyrimidin-4-yl]-2-methylpropan-2-yl] 4-sulfamoylpiperazine-1-carboxylate
PubChem CID67969931
Molecular FormulaC24H33F2N5O6S2
Molecular Weight589.69 g/mol
Exact Mass589.18
IUPAC Name[1-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2R)-3-hydroxy-2-methylpropoxy]pyrimidin-4-yl]-2-methylpropan-2-yl] 4-sulfamoylpiperazine-1-carboxylate
SMILESC[C@H](CO)COc1cc(CC(C)(C)OC(=O)N2CCN(S(N)(=O)=O)CC2)nc(SCc2cccc(F)c2F)n1
InChIInChI=1S/C24H33F2N5O6S2/c1-16(13-32)14-36-20-11-18(28-22(29-20)38-15-17-5-4-6-19(25)21(17)26)12-24(2,3)37-23(33)30-7-9-31(10-8-30)39(27,34)35/h4-6,11,16,32H,7-10,12-15H2,1-3H3,(H2,27,34,35)/t16-/m1/s1
InChIKeyLAVNENLPPUEQKE-MRXNPFEDSA-N
XLogP2.33
TPSA148.18 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.69
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [1-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2R)-3-hydroxy-2-methylpropoxy]pyrimidin-4-yl]-2-methylpropan-2-yl] 4-sulfamoylpiperazine-1-carboxylate?
The IUPAC name of [1-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2R)-3-hydroxy-2-methylpropoxy]pyrimidin-4-yl]-2-methylpropan-2-yl] 4-sulfamoylpiperazine-1-carboxylate (CID 67969931) is [1-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2R)-3-hydroxy-2-methylpropoxy]pyrimidin-4-yl]-2-methylpropan-2-yl] 4-sulfamoylpiperazine-1-carboxylate.
What is the SMILES notation for [1-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2R)-3-hydroxy-2-methylpropoxy]pyrimidin-4-yl]-2-methylpropan-2-yl] 4-sulfamoylpiperazine-1-carboxylate?
The canonical SMILES for [1-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2R)-3-hydroxy-2-methylpropoxy]pyrimidin-4-yl]-2-methylpropan-2-yl] 4-sulfamoylpiperazine-1-carboxylate is C[C@H](CO)COc1cc(CC(C)(C)OC(=O)N2CCN(S(N)(=O)=O)CC2)nc(SCc2cccc(F)c2F)n1.
What is the InChIKey of [1-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2R)-3-hydroxy-2-methylpropoxy]pyrimidin-4-yl]-2-methylpropan-2-yl] 4-sulfamoylpiperazine-1-carboxylate?
The InChIKey is LAVNENLPPUEQKE-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H33F2N5O6S2/c1-16(13-32)14-36-20-11-18(28-22(29-20)38-15-17-5-4-6-19(25)21(17)26)12-24(2,3)37-23(33)30-7-9-31(10-8-30)39(27,34)35/h4-6,11,16,32H,7-10,12-15H2,1-3H3,(H2,27,34,35)/t16-/m1/s1.
What are the key properties of [1-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2R)-3-hydroxy-2-methylpropoxy]pyrimidin-4-yl]-2-methylpropan-2-yl] 4-sulfamoylpiperazine-1-carboxylate?
[1-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2R)-3-hydroxy-2-methylpropoxy]pyrimidin-4-yl]-2-methylpropan-2-yl] 4-sulfamoylpiperazine-1-carboxylate has a molecular weight of 589.69 g/mol, XLogP of 2.33, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2R)-3-hydroxy-2-methylpropoxy]pyrimidin-4-yl]-2-methylpropan-2-yl] 4-sulfamoylpiperazine-1-carboxylate is sourced from PubChem (CID 67969931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).