2-(2-chloropyrimidin-4-yl)-1-[2-[(2,6-difluorophenyl)sulfonylmethyl]-4-pyridinyl]ethanone

C18H12ClF2N3O3S — CID 58575905

IUPAC2-(2-chloropyrimidin-4-yl)-1-[2-[(2,6-difluorophenyl)sulfonylmethyl]-4-pyridinyl]ethanone
SMILESO=C(Cc1ccnc(Cl)n1)c1ccnc(CS(=O)(=O)c2c(F)cccc2F)c1
InChIInChI=1S/C18H12ClF2N3O3S/c19-18-23-7-5-12(24-18)9-16(25)11-4-6-22-13(8-11)10-28(26,27)17-14(20)2-1-3-15(17)21/h1-8H,9-10H2
InChIKeyPMYGJHIWLMQDFO-UHFFFAOYSA-N
MW423.83 g/mol
LogP3.20
Rot. Bonds6

About 2-(2-chloropyrimidin-4-yl)-1-[2-[(2,6-difluorophenyl)sulfonylmethyl]-4-pyridinyl]ethanone

2-(2-chloropyrimidin-4-yl)-1-[2-[(2,6-difluorophenyl)sulfonylmethyl]-4-pyridinyl]ethanone (PubChem CID 58575905) has the molecular formula C18H12ClF2N3O3S and a molecular weight of 423.83 g/mol. Its IUPAC name is 2-(2-chloropyrimidin-4-yl)-1-[2-[(2,6-difluorophenyl)sulfonylmethyl]-4-pyridinyl]ethanone.

Molecular Properties

Compound Name2-(2-chloropyrimidin-4-yl)-1-[2-[(2,6-difluorophenyl)sulfonylmethyl]-4-pyridinyl]ethanone
PubChem CID58575905
Molecular FormulaC18H12ClF2N3O3S
Molecular Weight423.83 g/mol
Exact Mass423.03
IUPAC Name2-(2-chloropyrimidin-4-yl)-1-[2-[(2,6-difluorophenyl)sulfonylmethyl]-4-pyridinyl]ethanone
SMILESO=C(Cc1ccnc(Cl)n1)c1ccnc(CS(=O)(=O)c2c(F)cccc2F)c1
InChIInChI=1S/C18H12ClF2N3O3S/c19-18-23-7-5-12(24-18)9-16(25)11-4-6-22-13(8-11)10-28(26,27)17-14(20)2-1-3-15(17)21/h1-8H,9-10H2
InChIKeyPMYGJHIWLMQDFO-UHFFFAOYSA-N
XLogP3.20
TPSA89.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.83
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloropyrimidin-4-yl)-1-[2-[(2,6-difluorophenyl)sulfonylmethyl]-4-pyridinyl]ethanone?
The IUPAC name of 2-(2-chloropyrimidin-4-yl)-1-[2-[(2,6-difluorophenyl)sulfonylmethyl]-4-pyridinyl]ethanone (CID 58575905) is 2-(2-chloropyrimidin-4-yl)-1-[2-[(2,6-difluorophenyl)sulfonylmethyl]-4-pyridinyl]ethanone.
What is the SMILES notation for 2-(2-chloropyrimidin-4-yl)-1-[2-[(2,6-difluorophenyl)sulfonylmethyl]-4-pyridinyl]ethanone?
The canonical SMILES for 2-(2-chloropyrimidin-4-yl)-1-[2-[(2,6-difluorophenyl)sulfonylmethyl]-4-pyridinyl]ethanone is O=C(Cc1ccnc(Cl)n1)c1ccnc(CS(=O)(=O)c2c(F)cccc2F)c1.
What is the InChIKey of 2-(2-chloropyrimidin-4-yl)-1-[2-[(2,6-difluorophenyl)sulfonylmethyl]-4-pyridinyl]ethanone?
The InChIKey is PMYGJHIWLMQDFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF2N3O3S/c19-18-23-7-5-12(24-18)9-16(25)11-4-6-22-13(8-11)10-28(26,27)17-14(20)2-1-3-15(17)21/h1-8H,9-10H2.
What are the key properties of 2-(2-chloropyrimidin-4-yl)-1-[2-[(2,6-difluorophenyl)sulfonylmethyl]-4-pyridinyl]ethanone?
2-(2-chloropyrimidin-4-yl)-1-[2-[(2,6-difluorophenyl)sulfonylmethyl]-4-pyridinyl]ethanone has a molecular weight of 423.83 g/mol, XLogP of 3.20, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloropyrimidin-4-yl)-1-[2-[(2,6-difluorophenyl)sulfonylmethyl]-4-pyridinyl]ethanone is sourced from PubChem (CID 58575905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).