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

C21H19ClFN5O4S — CID 86268990

IUPAC5-chloro-2-fluoro-N-[4-[4-(3-hydroxypropoxy)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]benzenesulfonamide
SMILESCc1[nH]nc2nc(-c3ccc(NS(=O)(=O)c4cc(Cl)ccc4F)cc3)nc(OCCCO)c12
InChIInChI=1S/C21H19ClFN5O4S/c1-12-18-20(27-26-12)24-19(25-21(18)32-10-2-9-29)13-3-6-15(7-4-13)28-33(30,31)17-11-14(22)5-8-16(17)23/h3-8,11,28-29H,2,9-10H2,1H3,(H,24,25,26,27)
InChIKeyPSDGLCKPEAGEKW-UHFFFAOYSA-N
MW491.93 g/mol
LogP3.68
Rot. Bonds8

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

5-chloro-2-fluoro-N-[4-[4-(3-hydroxypropoxy)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]benzenesulfonamide (PubChem CID 86268990) has the molecular formula C21H19ClFN5O4S and a molecular weight of 491.93 g/mol. Its IUPAC name is 5-chloro-2-fluoro-N-[4-[4-(3-hydroxypropoxy)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name5-chloro-2-fluoro-N-[4-[4-(3-hydroxypropoxy)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]benzenesulfonamide
PubChem CID86268990
Molecular FormulaC21H19ClFN5O4S
Molecular Weight491.93 g/mol
Exact Mass491.08
IUPAC Name5-chloro-2-fluoro-N-[4-[4-(3-hydroxypropoxy)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]benzenesulfonamide
SMILESCc1[nH]nc2nc(-c3ccc(NS(=O)(=O)c4cc(Cl)ccc4F)cc3)nc(OCCCO)c12
InChIInChI=1S/C21H19ClFN5O4S/c1-12-18-20(27-26-12)24-19(25-21(18)32-10-2-9-29)13-3-6-15(7-4-13)28-33(30,31)17-11-14(22)5-8-16(17)23/h3-8,11,28-29H,2,9-10H2,1H3,(H,24,25,26,27)
InChIKeyPSDGLCKPEAGEKW-UHFFFAOYSA-N
XLogP3.68
TPSA130.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.93
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Sgk1-IN-4
CID 90421307
US9718825, Example 255
CID 136213258
US9718825, Example 339
CID 136213312
US9718825, Example 359
CID 136213326
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-[4-[[3-(aminomethyl)oxetan-3-yl]methoxy]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-5-chloro-2-fluorobenzenesulfonamide
CID 166636574
US9718825, Example 406
CID 86268173
US9718825, Example 418
CID 86268371
US9718825, Example 346
CID 86268788
US9718825, Example 399
CID 86269190

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluoro-N-[4-[4-(3-hydroxypropoxy)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]benzenesulfonamide?
The IUPAC name of 5-chloro-2-fluoro-N-[4-[4-(3-hydroxypropoxy)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]benzenesulfonamide (CID 86268990) is 5-chloro-2-fluoro-N-[4-[4-(3-hydroxypropoxy)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]benzenesulfonamide.
What is the SMILES notation for 5-chloro-2-fluoro-N-[4-[4-(3-hydroxypropoxy)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]benzenesulfonamide?
The canonical SMILES for 5-chloro-2-fluoro-N-[4-[4-(3-hydroxypropoxy)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]benzenesulfonamide is Cc1[nH]nc2nc(-c3ccc(NS(=O)(=O)c4cc(Cl)ccc4F)cc3)nc(OCCCO)c12.
What is the InChIKey of 5-chloro-2-fluoro-N-[4-[4-(3-hydroxypropoxy)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]benzenesulfonamide?
The InChIKey is PSDGLCKPEAGEKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN5O4S/c1-12-18-20(27-26-12)24-19(25-21(18)32-10-2-9-29)13-3-6-15(7-4-13)28-33(30,31)17-11-14(22)5-8-16(17)23/h3-8,11,28-29H,2,9-10H2,1H3,(H,24,25,26,27).
What are the key properties of 5-chloro-2-fluoro-N-[4-[4-(3-hydroxypropoxy)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]benzenesulfonamide?
5-chloro-2-fluoro-N-[4-[4-(3-hydroxypropoxy)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]benzenesulfonamide has a molecular weight of 491.93 g/mol, XLogP of 3.68, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-fluoro-N-[4-[4-(3-hydroxypropoxy)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 86268990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).