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

C23H22ClFN6O3S — CID 164580949

IUPAC5-chloro-2-fluoro-N-[4-(3-methyl-4-piperidin-4-yloxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]benzenesulfonamide
SMILESCc1[nH]nc2nc(-c3ccc(NS(=O)(=O)c4cc(Cl)ccc4F)cc3)nc(OC3CCNCC3)c12
InChIInChI=1S/C23H22ClFN6O3S/c1-13-20-22(30-29-13)27-21(28-23(20)34-17-8-10-26-11-9-17)14-2-5-16(6-3-14)31-35(32,33)19-12-15(24)4-7-18(19)25/h2-7,12,17,26,31H,8-11H2,1H3,(H,27,28,29,30)
InChIKeyYXWAEMQJJOOLFP-UHFFFAOYSA-N
MW516.99 g/mol
LogP4.05
Rot. Bonds6

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

5-chloro-2-fluoro-N-[4-(3-methyl-4-piperidin-4-yloxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]benzenesulfonamide (PubChem CID 164580949) has the molecular formula C23H22ClFN6O3S and a molecular weight of 516.99 g/mol. Its IUPAC name is 5-chloro-2-fluoro-N-[4-(3-methyl-4-piperidin-4-yloxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name5-chloro-2-fluoro-N-[4-(3-methyl-4-piperidin-4-yloxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]benzenesulfonamide
PubChem CID164580949
Molecular FormulaC23H22ClFN6O3S
Molecular Weight516.99 g/mol
Exact Mass516.11
IUPAC Name5-chloro-2-fluoro-N-[4-(3-methyl-4-piperidin-4-yloxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]benzenesulfonamide
SMILESCc1[nH]nc2nc(-c3ccc(NS(=O)(=O)c4cc(Cl)ccc4F)cc3)nc(OC3CCNCC3)c12
InChIInChI=1S/C23H22ClFN6O3S/c1-13-20-22(30-29-13)27-21(28-23(20)34-17-8-10-26-11-9-17)14-2-5-16(6-3-14)31-35(32,33)19-12-15(24)4-7-18(19)25/h2-7,12,17,26,31H,8-11H2,1H3,(H,27,28,29,30)
InChIKeyYXWAEMQJJOOLFP-UHFFFAOYSA-N
XLogP4.05
TPSA121.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.99
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 5-chloro-2-fluoro-N-[4-(3-methyl-4-piperidin-4-yloxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluoro-N-[4-(3-methyl-4-piperidin-4-yloxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]benzenesulfonamide?
The IUPAC name of 5-chloro-2-fluoro-N-[4-(3-methyl-4-piperidin-4-yloxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]benzenesulfonamide (CID 164580949) is 5-chloro-2-fluoro-N-[4-(3-methyl-4-piperidin-4-yloxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]benzenesulfonamide.
What is the SMILES notation for 5-chloro-2-fluoro-N-[4-(3-methyl-4-piperidin-4-yloxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]benzenesulfonamide?
The canonical SMILES for 5-chloro-2-fluoro-N-[4-(3-methyl-4-piperidin-4-yloxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]benzenesulfonamide is Cc1[nH]nc2nc(-c3ccc(NS(=O)(=O)c4cc(Cl)ccc4F)cc3)nc(OC3CCNCC3)c12.
What is the InChIKey of 5-chloro-2-fluoro-N-[4-(3-methyl-4-piperidin-4-yloxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]benzenesulfonamide?
The InChIKey is YXWAEMQJJOOLFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN6O3S/c1-13-20-22(30-29-13)27-21(28-23(20)34-17-8-10-26-11-9-17)14-2-5-16(6-3-14)31-35(32,33)19-12-15(24)4-7-18(19)25/h2-7,12,17,26,31H,8-11H2,1H3,(H,27,28,29,30).
What are the key properties of 5-chloro-2-fluoro-N-[4-(3-methyl-4-piperidin-4-yloxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]benzenesulfonamide?
5-chloro-2-fluoro-N-[4-(3-methyl-4-piperidin-4-yloxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]benzenesulfonamide has a molecular weight of 516.99 g/mol, XLogP of 4.05, 6 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-(3-methyl-4-piperidin-4-yloxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]benzenesulfonamide is sourced from PubChem (CID 164580949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).