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

C19H14F2N4O3S — CID 138675973

IUPACN-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-2,4-difluorophenyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccc(F)c(C#Cc3cnc(N)nc3)c2F)cc1
InChIInChI=1S/C19H14F2N4O3S/c1-28-13-3-5-14(6-4-13)29(26,27)25-17-9-8-16(20)15(18(17)21)7-2-12-10-23-19(22)24-11-12/h3-6,8-11,25H,1H3,(H2,22,23,24)
InChIKeyTYPDYQAVGGOLNJ-UHFFFAOYSA-N
MW416.41 g/mol
LogP2.55
Rot. Bonds4

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

N-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-2,4-difluorophenyl]-4-methoxybenzenesulfonamide (PubChem CID 138675973) has the molecular formula C19H14F2N4O3S and a molecular weight of 416.41 g/mol. Its IUPAC name is N-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-2,4-difluorophenyl]-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-2,4-difluorophenyl]-4-methoxybenzenesulfonamide
PubChem CID138675973
Molecular FormulaC19H14F2N4O3S
Molecular Weight416.41 g/mol
Exact Mass416.08
IUPAC NameN-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-2,4-difluorophenyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccc(F)c(C#Cc3cnc(N)nc3)c2F)cc1
InChIInChI=1S/C19H14F2N4O3S/c1-28-13-3-5-14(6-4-13)29(26,27)25-17-9-8-16(20)15(18(17)21)7-2-12-10-23-19(22)24-11-12/h3-6,8-11,25H,1H3,(H2,22,23,24)
InChIKeyTYPDYQAVGGOLNJ-UHFFFAOYSA-N
XLogP2.55
TPSA107.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.41
LogP ≤ 52.55
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

N-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-2,4-difluorophenyl]-2-methylbenzenesulfonamide
CID 138675817
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]-5-chloro-2-(difluoromethoxy)benzenesulfonamide
CID 138675672
N-[2,4-difluoro-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]phenyl]benzenesulfonamide
CID 122179517
N-[2,4-difluoro-3-[2-(1-methoxy-2,3-dihydropyrazolo[3,4-b]pyridin-6-yl)ethynyl]phenyl]-4-methoxybenzenesulfonamide
CID 141448532
N-[3-[2-(6-amino-5-methanimidoyl-3-pyridinyl)ethynyl]-2,4-difluorophenyl]-3-bromo-4-methoxybenzenesulfonamide
CID 138700253
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-(propan-2-ylamino)pyrimidin-5-yl]ethynyl]phenyl]benzenesulfonamide
CID 138675678
N-(2-fluorophenyl)-4-methoxybenzenesulfonamide
CID 711138
N-[3-[2-(2-amino-4-pyridin-4-ylpyrimidin-5-yl)ethynyl]-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide
CID 177211869
N-(5-amino-2-pyridinyl)-4-methoxybenzenesulfonamide
CID 43327268
4-chloro-N-(2-chloro-4-methoxyphenyl)benzenesulfonamide
CID 4994976

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-2,4-difluorophenyl]-4-methoxybenzenesulfonamide?
The IUPAC name of N-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-2,4-difluorophenyl]-4-methoxybenzenesulfonamide (CID 138675973) is N-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-2,4-difluorophenyl]-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-2,4-difluorophenyl]-4-methoxybenzenesulfonamide?
The canonical SMILES for N-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-2,4-difluorophenyl]-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)Nc2ccc(F)c(C#Cc3cnc(N)nc3)c2F)cc1.
What is the InChIKey of N-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-2,4-difluorophenyl]-4-methoxybenzenesulfonamide?
The InChIKey is TYPDYQAVGGOLNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F2N4O3S/c1-28-13-3-5-14(6-4-13)29(26,27)25-17-9-8-16(20)15(18(17)21)7-2-12-10-23-19(22)24-11-12/h3-6,8-11,25H,1H3,(H2,22,23,24).
What are the key properties of N-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-2,4-difluorophenyl]-4-methoxybenzenesulfonamide?
N-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-2,4-difluorophenyl]-4-methoxybenzenesulfonamide has a molecular weight of 416.41 g/mol, XLogP of 2.55, 4 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]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 138675973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).