N-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-2,4-difluorophenyl]-2-methylbenzenesulfonamide

C19H14F2N4O2S — CID 138675817

IUPACN-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-2,4-difluorophenyl]-2-methylbenzenesulfonamide
SMILESCc1ccccc1S(=O)(=O)Nc1ccc(F)c(C#Cc2cnc(N)nc2)c1F
InChIInChI=1S/C19H14F2N4O2S/c1-12-4-2-3-5-17(12)28(26,27)25-16-9-8-15(20)14(18(16)21)7-6-13-10-23-19(22)24-11-13/h2-5,8-11,25H,1H3,(H2,22,23,24)
InChIKeyNWHAHLMMQRMTKQ-UHFFFAOYSA-N
MW400.41 g/mol
LogP2.85
Rot. Bonds3

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

N-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-2,4-difluorophenyl]-2-methylbenzenesulfonamide (PubChem CID 138675817) has the molecular formula C19H14F2N4O2S and a molecular weight of 400.41 g/mol. Its IUPAC name is N-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-2,4-difluorophenyl]-2-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-2,4-difluorophenyl]-2-methylbenzenesulfonamide
PubChem CID138675817
Molecular FormulaC19H14F2N4O2S
Molecular Weight400.41 g/mol
Exact Mass400.08
IUPAC NameN-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-2,4-difluorophenyl]-2-methylbenzenesulfonamide
SMILESCc1ccccc1S(=O)(=O)Nc1ccc(F)c(C#Cc2cnc(N)nc2)c1F
InChIInChI=1S/C19H14F2N4O2S/c1-12-4-2-3-5-17(12)28(26,27)25-16-9-8-15(20)14(18(16)21)7-6-13-10-23-19(22)24-11-13/h2-5,8-11,25H,1H3,(H2,22,23,24)
InChIKeyNWHAHLMMQRMTKQ-UHFFFAOYSA-N
XLogP2.85
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.41
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-2,4-difluorophenyl]-4-methoxybenzenesulfonamide
CID 138675973
N-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-2,4-difluorophenyl]-5-chloro-2-(difluoromethoxy)benzenesulfonamide
CID 138675672
3-[[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-2,4-difluorophenyl]sulfamoyl]-4-methoxybenzamide
CID 138676204
N-[2,4-difluoro-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]phenyl]benzenesulfonamide
CID 122179517
2,5-dichloro-N-[2,4-difluoro-3-[2-[2-(propan-2-ylamino)pyrimidin-5-yl]ethynyl]phenyl]benzenesulfonamide
CID 138675678
N-[2,4-difluoro-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]phenyl]-2,5-dimethylbenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 175745314
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
N-(3-fluoro-4-pyridinyl)-2-methylbenzenesulfonamide
CID 103862773
3,5-dichloro-N-[2,4-difluoro-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]phenyl]benzenesulfonamide
CID 138675799
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
N-(3-amino-2,4-difluorophenyl)-3-fluoro-2,4-dimethylbenzenesulfonamide
CID 171763125

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-2,4-difluorophenyl]-2-methylbenzenesulfonamide?
The IUPAC name of N-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-2,4-difluorophenyl]-2-methylbenzenesulfonamide (CID 138675817) is N-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-2,4-difluorophenyl]-2-methylbenzenesulfonamide.
What is the SMILES notation for N-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-2,4-difluorophenyl]-2-methylbenzenesulfonamide?
The canonical SMILES for N-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-2,4-difluorophenyl]-2-methylbenzenesulfonamide is Cc1ccccc1S(=O)(=O)Nc1ccc(F)c(C#Cc2cnc(N)nc2)c1F.
What is the InChIKey of N-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-2,4-difluorophenyl]-2-methylbenzenesulfonamide?
The InChIKey is NWHAHLMMQRMTKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F2N4O2S/c1-12-4-2-3-5-17(12)28(26,27)25-16-9-8-15(20)14(18(16)21)7-6-13-10-23-19(22)24-11-13/h2-5,8-11,25H,1H3,(H2,22,23,24).
What are the key properties of N-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-2,4-difluorophenyl]-2-methylbenzenesulfonamide?
N-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-2,4-difluorophenyl]-2-methylbenzenesulfonamide has a molecular weight of 400.41 g/mol, XLogP of 2.85, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-2,4-difluorophenyl]-2-methylbenzenesulfonamide is sourced from PubChem (CID 138675817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).