2-chloro-N-[2-fluoro-4-(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]-5-methoxybenzenesulfonamide

C19H15ClFN5O3S — CID 90421653

IUPAC2-chloro-N-[2-fluoro-4-(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]-5-methoxybenzenesulfonamide
SMILESCOc1ccc(Cl)c(S(=O)(=O)Nc2ccc(-c3ncc4c(C)[nH]nc4n3)cc2F)c1
InChIInChI=1S/C19H15ClFN5O3S/c1-10-13-9-22-18(23-19(13)25-24-10)11-3-6-16(15(21)7-11)26-30(27,28)17-8-12(29-2)4-5-14(17)20/h3-9,26H,1-2H3,(H,22,23,24,25)
InChIKeyFMKJPHQRSKHQGW-UHFFFAOYSA-N
MW447.88 g/mol
LogP3.93
Rot. Bonds5

About 2-chloro-N-[2-fluoro-4-(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]-5-methoxybenzenesulfonamide

2-chloro-N-[2-fluoro-4-(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]-5-methoxybenzenesulfonamide (PubChem CID 90421653) has the molecular formula C19H15ClFN5O3S and a molecular weight of 447.88 g/mol. Its IUPAC name is 2-chloro-N-[2-fluoro-4-(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]-5-methoxybenzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-[2-fluoro-4-(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]-5-methoxybenzenesulfonamide
PubChem CID90421653
Molecular FormulaC19H15ClFN5O3S
Molecular Weight447.88 g/mol
Exact Mass447.06
IUPAC Name2-chloro-N-[2-fluoro-4-(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]-5-methoxybenzenesulfonamide
SMILESCOc1ccc(Cl)c(S(=O)(=O)Nc2ccc(-c3ncc4c(C)[nH]nc4n3)cc2F)c1
InChIInChI=1S/C19H15ClFN5O3S/c1-10-13-9-22-18(23-19(13)25-24-10)11-3-6-16(15(21)7-11)26-30(27,28)17-8-12(29-2)4-5-14(17)20/h3-9,26H,1-2H3,(H,22,23,24,25)
InChIKeyFMKJPHQRSKHQGW-UHFFFAOYSA-N
XLogP3.93
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.88
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

US9718825, Example 255
CID 136213258
5-chloro-2-fluoro-N-[4-(3-methyl-4-piperidin-4-yloxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]benzenesulfonamide
CID 164580949
5-chloro-2-fluoro-N-[4-[4-(3-fluoropiperidin-4-yl)oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]benzenesulfonamide
CID 166625320
5-chloro-2-fluoro-N-[4-[3-methyl-4-[(1-propan-2-ylazetidin-3-yl)methoxy]-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]benzenesulfonamide
CID 166631991
N-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]-2-cyano-5-methoxybenzenesulfonamide
CID 71534719
N-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]-2-fluoro-5-methoxybenzenesulfonamide
CID 71534721
2-chloro-5-methoxy-N-[4-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]benzenesulfonamide
CID 71537836
N-[4-(3-amino-1H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]-2-chloro-5-methoxybenzenesulfonamide
CID 71537838
US9718825, Example 346
CID 86268788
US9718825, Example 399
CID 86269190
US9718825, Example 209
CID 86269609
5-chloro-N-[4-[4-(1-cyclopropylpiperidin-4-yl)oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-2-fluorobenzenesulfonamide
CID 86270186

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-fluoro-4-(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]-5-methoxybenzenesulfonamide?
The IUPAC name of 2-chloro-N-[2-fluoro-4-(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]-5-methoxybenzenesulfonamide (CID 90421653) is 2-chloro-N-[2-fluoro-4-(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]-5-methoxybenzenesulfonamide.
What is the SMILES notation for 2-chloro-N-[2-fluoro-4-(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]-5-methoxybenzenesulfonamide?
The canonical SMILES for 2-chloro-N-[2-fluoro-4-(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]-5-methoxybenzenesulfonamide is COc1ccc(Cl)c(S(=O)(=O)Nc2ccc(-c3ncc4c(C)[nH]nc4n3)cc2F)c1.
What is the InChIKey of 2-chloro-N-[2-fluoro-4-(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]-5-methoxybenzenesulfonamide?
The InChIKey is FMKJPHQRSKHQGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClFN5O3S/c1-10-13-9-22-18(23-19(13)25-24-10)11-3-6-16(15(21)7-11)26-30(27,28)17-8-12(29-2)4-5-14(17)20/h3-9,26H,1-2H3,(H,22,23,24,25).
What are the key properties of 2-chloro-N-[2-fluoro-4-(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]-5-methoxybenzenesulfonamide?
2-chloro-N-[2-fluoro-4-(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]-5-methoxybenzenesulfonamide has a molecular weight of 447.88 g/mol, XLogP of 3.93, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-fluoro-4-(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]-5-methoxybenzenesulfonamide is sourced from PubChem (CID 90421653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).