N-[3-[2-(5-amino-6-methylpyrazin-2-yl)ethynyl]-2,4-difluorophenyl]-5-chloro-3-(hydroxymethyl)-2-methoxybenzenesulfonamide

C21H17ClF2N4O4S — CID 138675775

IUPACN-[3-[2-(5-amino-6-methylpyrazin-2-yl)ethynyl]-2,4-difluorophenyl]-5-chloro-3-(hydroxymethyl)-2-methoxybenzenesulfonamide
SMILESCOc1c(CO)cc(Cl)cc1S(=O)(=O)Nc1ccc(F)c(C#Cc2cnc(N)c(C)n2)c1F
InChIInChI=1S/C21H17ClF2N4O4S/c1-11-21(25)26-9-14(27-11)3-4-15-16(23)5-6-17(19(15)24)28-33(30,31)18-8-13(22)7-12(10-29)20(18)32-2/h5-9,28-29H,10H2,1-2H3,(H2,25,26)
InChIKeyLMZDKYMKZIHYQK-UHFFFAOYSA-N
MW494.91 g/mol
LogP3.00
Rot. Bonds5

About N-[3-[2-(5-amino-6-methylpyrazin-2-yl)ethynyl]-2,4-difluorophenyl]-5-chloro-3-(hydroxymethyl)-2-methoxybenzenesulfonamide

N-[3-[2-(5-amino-6-methylpyrazin-2-yl)ethynyl]-2,4-difluorophenyl]-5-chloro-3-(hydroxymethyl)-2-methoxybenzenesulfonamide (PubChem CID 138675775) has the molecular formula C21H17ClF2N4O4S and a molecular weight of 494.91 g/mol. Its IUPAC name is N-[3-[2-(5-amino-6-methylpyrazin-2-yl)ethynyl]-2,4-difluorophenyl]-5-chloro-3-(hydroxymethyl)-2-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[2-(5-amino-6-methylpyrazin-2-yl)ethynyl]-2,4-difluorophenyl]-5-chloro-3-(hydroxymethyl)-2-methoxybenzenesulfonamide
PubChem CID138675775
Molecular FormulaC21H17ClF2N4O4S
Molecular Weight494.91 g/mol
Exact Mass494.06
IUPAC NameN-[3-[2-(5-amino-6-methylpyrazin-2-yl)ethynyl]-2,4-difluorophenyl]-5-chloro-3-(hydroxymethyl)-2-methoxybenzenesulfonamide
SMILESCOc1c(CO)cc(Cl)cc1S(=O)(=O)Nc1ccc(F)c(C#Cc2cnc(N)c(C)n2)c1F
InChIInChI=1S/C21H17ClF2N4O4S/c1-11-21(25)26-9-14(27-11)3-4-15-16(23)5-6-17(19(15)24)28-33(30,31)18-8-13(22)7-12(10-29)20(18)32-2/h5-9,28-29H,10H2,1-2H3,(H2,25,26)
InChIKeyLMZDKYMKZIHYQK-UHFFFAOYSA-N
XLogP3.00
TPSA127.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.91
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[3-[[3-[2-(3-amino-1,2,4-triazin-6-yl)ethynyl]-2,4-difluorophenyl]sulfamoyl]-5-chloro-2-methoxyphenyl]methyl acetate
CID 138675882
5-chloro-N-[2,4-difluoro-3-[2-[2-(1H-pyrazol-5-yl)pyrimidin-5-yl]ethynyl]phenyl]-3-(hydroxymethyl)-2-methoxybenzenesulfonamide
CID 138675792
5-chloro-N-[2,4-difluoro-3-[2-[2-(oxolan-3-ylmethylamino)pyrimidin-5-yl]ethynyl]phenyl]-3-(hydroxymethyl)-2-methoxybenzenesulfonamide
CID 138676048
5-chloro-N-[2,4-difluoro-3-[2-[2-(oxolan-2-ylmethylamino)pyrimidin-5-yl]ethynyl]phenyl]-3-(hydroxymethyl)-2-methoxybenzenesulfonamide
CID 138675714
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-[2-(2-amino-4-pyridin-4-ylpyrimidin-5-yl)ethynyl]-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide
CID 177211869
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-[2-(2-aminopyrimidin-5-yl)ethynyl]-2,4-difluorophenyl]-5-chloro-2-(difluoromethoxy)benzenesulfonamide
CID 138675672
N-(3-bromo-2,4-difluorophenyl)-2,5-dichloro-3-(hydroxymethyl)benzenesulfonamide
CID 176863719
5-chloro-3-(hydroxymethyl)-2-methoxy-N-(1,2-oxazol-5-ylmethyl)benzenesulfonamide
CID 106423582
N-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-2,4-difluorophenyl]-4-methoxybenzenesulfonamide
CID 138675973
3-[[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-2,4-difluorophenyl]sulfamoyl]-4-methoxybenzamide
CID 138676204

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(5-amino-6-methylpyrazin-2-yl)ethynyl]-2,4-difluorophenyl]-5-chloro-3-(hydroxymethyl)-2-methoxybenzenesulfonamide?
The IUPAC name of N-[3-[2-(5-amino-6-methylpyrazin-2-yl)ethynyl]-2,4-difluorophenyl]-5-chloro-3-(hydroxymethyl)-2-methoxybenzenesulfonamide (CID 138675775) is N-[3-[2-(5-amino-6-methylpyrazin-2-yl)ethynyl]-2,4-difluorophenyl]-5-chloro-3-(hydroxymethyl)-2-methoxybenzenesulfonamide.
What is the SMILES notation for N-[3-[2-(5-amino-6-methylpyrazin-2-yl)ethynyl]-2,4-difluorophenyl]-5-chloro-3-(hydroxymethyl)-2-methoxybenzenesulfonamide?
The canonical SMILES for N-[3-[2-(5-amino-6-methylpyrazin-2-yl)ethynyl]-2,4-difluorophenyl]-5-chloro-3-(hydroxymethyl)-2-methoxybenzenesulfonamide is COc1c(CO)cc(Cl)cc1S(=O)(=O)Nc1ccc(F)c(C#Cc2cnc(N)c(C)n2)c1F.
What is the InChIKey of N-[3-[2-(5-amino-6-methylpyrazin-2-yl)ethynyl]-2,4-difluorophenyl]-5-chloro-3-(hydroxymethyl)-2-methoxybenzenesulfonamide?
The InChIKey is LMZDKYMKZIHYQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF2N4O4S/c1-11-21(25)26-9-14(27-11)3-4-15-16(23)5-6-17(19(15)24)28-33(30,31)18-8-13(22)7-12(10-29)20(18)32-2/h5-9,28-29H,10H2,1-2H3,(H2,25,26).
What are the key properties of N-[3-[2-(5-amino-6-methylpyrazin-2-yl)ethynyl]-2,4-difluorophenyl]-5-chloro-3-(hydroxymethyl)-2-methoxybenzenesulfonamide?
N-[3-[2-(5-amino-6-methylpyrazin-2-yl)ethynyl]-2,4-difluorophenyl]-5-chloro-3-(hydroxymethyl)-2-methoxybenzenesulfonamide has a molecular weight of 494.91 g/mol, XLogP of 3.00, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(5-amino-6-methylpyrazin-2-yl)ethynyl]-2,4-difluorophenyl]-5-chloro-3-(hydroxymethyl)-2-methoxybenzenesulfonamide is sourced from PubChem (CID 138675775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).