[(1R,2S)-1-[4-chloro-3-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-2-pyridinyl]-2-fluoropropyl] 2-methoxyacetate

C18H21ClFN5O8S — CID 11785741

IUPAC[(1R,2S)-1-[4-chloro-3-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-2-pyridinyl]-2-fluoropropyl] 2-methoxyacetate
SMILESCOCC(=O)O[C@H](c1nccc(Cl)c1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1)[C@H](C)F
InChIInChI=1S/C18H21ClFN5O8S/c1-9(20)15(33-13(26)8-30-2)14-16(10(19)5-6-21-14)34(28,29)25-18(27)24-17-22-11(31-3)7-12(23-17)32-4/h5-7,9,15H,8H2,1-4H3,(H2,22,23,24,25,27)/t9-,15-/m0/s1
InChIKeyJEQWJUXELZBWTA-VFZGTOFNSA-N
MW521.91 g/mol
LogP1.64
Rot. Bonds10

About [(1R,2S)-1-[4-chloro-3-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-2-pyridinyl]-2-fluoropropyl] 2-methoxyacetate

[(1R,2S)-1-[4-chloro-3-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-2-pyridinyl]-2-fluoropropyl] 2-methoxyacetate (PubChem CID 11785741) has the molecular formula C18H21ClFN5O8S and a molecular weight of 521.91 g/mol. Its IUPAC name is [(1R,2S)-1-[4-chloro-3-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-2-pyridinyl]-2-fluoropropyl] 2-methoxyacetate.

Molecular Properties

Compound Name[(1R,2S)-1-[4-chloro-3-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-2-pyridinyl]-2-fluoropropyl] 2-methoxyacetate
PubChem CID11785741
Molecular FormulaC18H21ClFN5O8S
Molecular Weight521.91 g/mol
Exact Mass521.08
IUPAC Name[(1R,2S)-1-[4-chloro-3-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-2-pyridinyl]-2-fluoropropyl] 2-methoxyacetate
SMILESCOCC(=O)O[C@H](c1nccc(Cl)c1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1)[C@H](C)F
InChIInChI=1S/C18H21ClFN5O8S/c1-9(20)15(33-13(26)8-30-2)14-16(10(19)5-6-21-14)34(28,29)25-18(27)24-17-22-11(31-3)7-12(23-17)32-4/h5-7,9,15H,8H2,1-4H3,(H2,22,23,24,25,27)/t9-,15-/m0/s1
InChIKeyJEQWJUXELZBWTA-VFZGTOFNSA-N
XLogP1.64
TPSA167.93 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.91
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-1-[4-chloro-3-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-2-pyridinyl]-2-fluoropropyl] 2-methoxyacetate?
The IUPAC name of [(1R,2S)-1-[4-chloro-3-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-2-pyridinyl]-2-fluoropropyl] 2-methoxyacetate (CID 11785741) is [(1R,2S)-1-[4-chloro-3-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-2-pyridinyl]-2-fluoropropyl] 2-methoxyacetate.
What is the SMILES notation for [(1R,2S)-1-[4-chloro-3-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-2-pyridinyl]-2-fluoropropyl] 2-methoxyacetate?
The canonical SMILES for [(1R,2S)-1-[4-chloro-3-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-2-pyridinyl]-2-fluoropropyl] 2-methoxyacetate is COCC(=O)O[C@H](c1nccc(Cl)c1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1)[C@H](C)F.
What is the InChIKey of [(1R,2S)-1-[4-chloro-3-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-2-pyridinyl]-2-fluoropropyl] 2-methoxyacetate?
The InChIKey is JEQWJUXELZBWTA-VFZGTOFNSA-N. The full InChI is InChI=1S/C18H21ClFN5O8S/c1-9(20)15(33-13(26)8-30-2)14-16(10(19)5-6-21-14)34(28,29)25-18(27)24-17-22-11(31-3)7-12(23-17)32-4/h5-7,9,15H,8H2,1-4H3,(H2,22,23,24,25,27)/t9-,15-/m0/s1.
What are the key properties of [(1R,2S)-1-[4-chloro-3-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-2-pyridinyl]-2-fluoropropyl] 2-methoxyacetate?
[(1R,2S)-1-[4-chloro-3-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-2-pyridinyl]-2-fluoropropyl] 2-methoxyacetate has a molecular weight of 521.91 g/mol, XLogP of 1.64, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-1-[4-chloro-3-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-2-pyridinyl]-2-fluoropropyl] 2-methoxyacetate is sourced from PubChem (CID 11785741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).