N-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-2,4-difluorophenyl]-5-chloro-2-(difluoromethoxy)benzenesulfonamide

C19H11ClF4N4O3S — CID 138675672

IUPACN-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-2,4-difluorophenyl]-5-chloro-2-(difluoromethoxy)benzenesulfonamide
SMILESNc1ncc(C#Cc2c(F)ccc(NS(=O)(=O)c3cc(Cl)ccc3OC(F)F)c2F)cn1
InChIInChI=1S/C19H11ClF4N4O3S/c20-11-2-6-15(31-18(23)24)16(7-11)32(29,30)28-14-5-4-13(21)12(17(14)22)3-1-10-8-26-19(25)27-9-10/h2,4-9,18,28H,(H2,25,26,27)
InChIKeyJOPCRCLYVKCGEF-UHFFFAOYSA-N
MW486.83 g/mol
LogP3.79
Rot. Bonds5

About N-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-2,4-difluorophenyl]-5-chloro-2-(difluoromethoxy)benzenesulfonamide

N-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-2,4-difluorophenyl]-5-chloro-2-(difluoromethoxy)benzenesulfonamide (PubChem CID 138675672) has the molecular formula C19H11ClF4N4O3S and a molecular weight of 486.83 g/mol. Its IUPAC name is N-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-2,4-difluorophenyl]-5-chloro-2-(difluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-2,4-difluorophenyl]-5-chloro-2-(difluoromethoxy)benzenesulfonamide
PubChem CID138675672
Molecular FormulaC19H11ClF4N4O3S
Molecular Weight486.83 g/mol
Exact Mass486.02
IUPAC NameN-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-2,4-difluorophenyl]-5-chloro-2-(difluoromethoxy)benzenesulfonamide
SMILESNc1ncc(C#Cc2c(F)ccc(NS(=O)(=O)c3cc(Cl)ccc3OC(F)F)c2F)cn1
InChIInChI=1S/C19H11ClF4N4O3S/c20-11-2-6-15(31-18(23)24)16(7-11)32(29,30)28-14-5-4-13(21)12(17(14)22)3-1-10-8-26-19(25)27-9-10/h2,4-9,18,28H,(H2,25,26,27)
InChIKeyJOPCRCLYVKCGEF-UHFFFAOYSA-N
XLogP3.79
TPSA107.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.83
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-2,4-difluorophenyl]sulfamoyl]-4-methoxybenzamide
CID 138676204
N-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-2,4-difluorophenyl]-2-methylbenzenesulfonamide
CID 138675817
2,5-dichloro-N-[2,4-difluoro-3-[2-[2-(propan-2-ylamino)pyrimidin-5-yl]ethynyl]phenyl]benzenesulfonamide
CID 138675678
N-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-2,4-difluorophenyl]-4-methoxybenzenesulfonamide
CID 138675973
2,5-dichloro-N-[2,4-difluoro-3-[2-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]ethynyl]phenyl]benzenesulfonamide
CID 138675675
5-chloro-N-[2,4-difluoro-3-[2-[2-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-5-yl]ethynyl]phenyl]-2-(methylamino)pyridine-3-sulfonamide
CID 138675716
3,5-dichloro-N-[2,4-difluoro-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]phenyl]benzenesulfonamide
CID 138675799
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
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
5-chloro-N-[2,4-difluoro-3-[2-[2-(1H-pyrazol-5-yl)pyrimidin-5-yl]ethynyl]phenyl]-3-(hydroxymethyl)-2-methoxybenzenesulfonamide
CID 138675792
[3-[[3-[2-(3-amino-1,2,4-triazin-6-yl)ethynyl]-2,4-difluorophenyl]sulfamoyl]-5-chloro-2-methoxyphenyl]methyl acetate
CID 138675882
N-[3-[2-(2-amino-4-pyridin-4-ylpyrimidin-5-yl)ethynyl]-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide
CID 177211869

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-2,4-difluorophenyl]-5-chloro-2-(difluoromethoxy)benzenesulfonamide?
The IUPAC name of N-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-2,4-difluorophenyl]-5-chloro-2-(difluoromethoxy)benzenesulfonamide (CID 138675672) is N-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-2,4-difluorophenyl]-5-chloro-2-(difluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-2,4-difluorophenyl]-5-chloro-2-(difluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-2,4-difluorophenyl]-5-chloro-2-(difluoromethoxy)benzenesulfonamide is Nc1ncc(C#Cc2c(F)ccc(NS(=O)(=O)c3cc(Cl)ccc3OC(F)F)c2F)cn1.
What is the InChIKey of N-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-2,4-difluorophenyl]-5-chloro-2-(difluoromethoxy)benzenesulfonamide?
The InChIKey is JOPCRCLYVKCGEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11ClF4N4O3S/c20-11-2-6-15(31-18(23)24)16(7-11)32(29,30)28-14-5-4-13(21)12(17(14)22)3-1-10-8-26-19(25)27-9-10/h2,4-9,18,28H,(H2,25,26,27).
What are the key properties of N-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-2,4-difluorophenyl]-5-chloro-2-(difluoromethoxy)benzenesulfonamide?
N-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-2,4-difluorophenyl]-5-chloro-2-(difluoromethoxy)benzenesulfonamide has a molecular weight of 486.83 g/mol, XLogP of 3.79, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-2,4-difluorophenyl]-5-chloro-2-(difluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 138675672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).