5-[2-[3-[(2,5-dichlorophenyl)sulfonylmethyl]-2,6-difluorophenyl]ethynyl]pyrimidine

C19H10Cl2F2N2O2S — CID 158343711

IUPAC5-[2-[3-[(2,5-dichlorophenyl)sulfonylmethyl]-2,6-difluorophenyl]ethynyl]pyrimidine
SMILESO=S(=O)(Cc1ccc(F)c(C#Cc2cncnc2)c1F)c1cc(Cl)ccc1Cl
InChIInChI=1S/C19H10Cl2F2N2O2S/c20-14-3-5-16(21)18(7-14)28(26,27)10-13-2-6-17(22)15(19(13)23)4-1-12-8-24-11-25-9-12/h2-3,5-9,11H,10H2
InChIKeyGRLVHIKKLDGXNV-UHFFFAOYSA-N
MW439.27 g/mol
LogP4.44
Rot. Bonds3

About 5-[2-[3-[(2,5-dichlorophenyl)sulfonylmethyl]-2,6-difluorophenyl]ethynyl]pyrimidine

5-[2-[3-[(2,5-dichlorophenyl)sulfonylmethyl]-2,6-difluorophenyl]ethynyl]pyrimidine (PubChem CID 158343711) has the molecular formula C19H10Cl2F2N2O2S and a molecular weight of 439.27 g/mol. Its IUPAC name is 5-[2-[3-[(2,5-dichlorophenyl)sulfonylmethyl]-2,6-difluorophenyl]ethynyl]pyrimidine.

Molecular Properties

Compound Name5-[2-[3-[(2,5-dichlorophenyl)sulfonylmethyl]-2,6-difluorophenyl]ethynyl]pyrimidine
PubChem CID158343711
Molecular FormulaC19H10Cl2F2N2O2S
Molecular Weight439.27 g/mol
Exact Mass437.98
IUPAC Name5-[2-[3-[(2,5-dichlorophenyl)sulfonylmethyl]-2,6-difluorophenyl]ethynyl]pyrimidine
SMILESO=S(=O)(Cc1ccc(F)c(C#Cc2cncnc2)c1F)c1cc(Cl)ccc1Cl
InChIInChI=1S/C19H10Cl2F2N2O2S/c20-14-3-5-16(21)18(7-14)28(26,27)10-13-2-6-17(22)15(19(13)23)4-1-12-8-24-11-25-9-12/h2-3,5-9,11H,10H2
InChIKeyGRLVHIKKLDGXNV-UHFFFAOYSA-N
XLogP4.44
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.27
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[2-[(2,5-dichlorophenyl)sulfonylmethyl]-5-fluorophenyl]methanamine
CID 64697782
2,5-dichloro-N-[2,4-difluoro-3-[2-[2-(propan-2-ylamino)pyrimidin-5-yl]ethynyl]phenyl]benzenesulfonamide
CID 138675678
2,5-dichloro-N-[(3-ethynyl-2,4-difluorophenyl)methyl]benzenesulfonamide
CID 142751728
2,5-dichloro-N-[2,4-difluoro-3-[2-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]ethynyl]phenyl]benzenesulfonamide
CID 138675675
2,5-dichloro-N-[2,4-difluoro-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]phenyl]benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 175745281
(2S)-2-[(2,5-dichlorophenyl)sulfonylmethyl]oxirane
CID 130493441
N-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-2,4-difluorophenyl]-5-chloro-2-(difluoromethoxy)benzenesulfonamide
CID 138675672
5-chloro-2-[(3-chloro-2-fluorophenyl)methylsulfonyl]aniline
CID 102864558
5-chloro-N-[2,4-difluoro-3-[2-[2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-5-yl]ethynyl]phenyl]-2-methylpyridine-3-sulfonamide
CID 138675697
(3-chloro-2,4-difluorophenyl)methanesulfonyl chloride
CID 84806660
2,5-dichloro-N-[(2-fluorophenyl)methyl]benzenesulfonamide
CID 4858598
2-(2,5-dichlorophenyl)sulfonylacetamide
CID 13344609

Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-[(2,5-dichlorophenyl)sulfonylmethyl]-2,6-difluorophenyl]ethynyl]pyrimidine?
The IUPAC name of 5-[2-[3-[(2,5-dichlorophenyl)sulfonylmethyl]-2,6-difluorophenyl]ethynyl]pyrimidine (CID 158343711) is 5-[2-[3-[(2,5-dichlorophenyl)sulfonylmethyl]-2,6-difluorophenyl]ethynyl]pyrimidine.
What is the SMILES notation for 5-[2-[3-[(2,5-dichlorophenyl)sulfonylmethyl]-2,6-difluorophenyl]ethynyl]pyrimidine?
The canonical SMILES for 5-[2-[3-[(2,5-dichlorophenyl)sulfonylmethyl]-2,6-difluorophenyl]ethynyl]pyrimidine is O=S(=O)(Cc1ccc(F)c(C#Cc2cncnc2)c1F)c1cc(Cl)ccc1Cl.
What is the InChIKey of 5-[2-[3-[(2,5-dichlorophenyl)sulfonylmethyl]-2,6-difluorophenyl]ethynyl]pyrimidine?
The InChIKey is GRLVHIKKLDGXNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10Cl2F2N2O2S/c20-14-3-5-16(21)18(7-14)28(26,27)10-13-2-6-17(22)15(19(13)23)4-1-12-8-24-11-25-9-12/h2-3,5-9,11H,10H2.
What are the key properties of 5-[2-[3-[(2,5-dichlorophenyl)sulfonylmethyl]-2,6-difluorophenyl]ethynyl]pyrimidine?
5-[2-[3-[(2,5-dichlorophenyl)sulfonylmethyl]-2,6-difluorophenyl]ethynyl]pyrimidine has a molecular weight of 439.27 g/mol, XLogP of 4.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3-[(2,5-dichlorophenyl)sulfonylmethyl]-2,6-difluorophenyl]ethynyl]pyrimidine is sourced from PubChem (CID 158343711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).