2,5-dichloro-N-[4-(4-morpholin-4-yl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)phenyl]benzenesulfonamide

C21H18Cl2N6O3S — CID 90421196

IUPAC2,5-dichloro-N-[4-(4-morpholin-4-yl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(-c2nc(N3CCOCC3)c3cn[nH]c3n2)cc1)c1cc(Cl)ccc1Cl
InChIInChI=1S/C21H18Cl2N6O3S/c22-14-3-6-17(23)18(11-14)33(30,31)28-15-4-1-13(2-5-15)19-25-20-16(12-24-27-20)21(26-19)29-7-9-32-10-8-29/h1-6,11-12,28H,7-10H2,(H,24,25,26,27)
InChIKeySZBMXDUCOKQSHQ-UHFFFAOYSA-N
MW505.39 g/mol
LogP3.96
Rot. Bonds5

About 2,5-dichloro-N-[4-(4-morpholin-4-yl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)phenyl]benzenesulfonamide

2,5-dichloro-N-[4-(4-morpholin-4-yl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)phenyl]benzenesulfonamide (PubChem CID 90421196) has the molecular formula C21H18Cl2N6O3S and a molecular weight of 505.39 g/mol. Its IUPAC name is 2,5-dichloro-N-[4-(4-morpholin-4-yl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name2,5-dichloro-N-[4-(4-morpholin-4-yl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)phenyl]benzenesulfonamide
PubChem CID90421196
Molecular FormulaC21H18Cl2N6O3S
Molecular Weight505.39 g/mol
Exact Mass504.05
IUPAC Name2,5-dichloro-N-[4-(4-morpholin-4-yl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(-c2nc(N3CCOCC3)c3cn[nH]c3n2)cc1)c1cc(Cl)ccc1Cl
InChIInChI=1S/C21H18Cl2N6O3S/c22-14-3-6-17(23)18(11-14)33(30,31)28-15-4-1-13(2-5-15)19-25-20-16(12-24-27-20)21(26-19)29-7-9-32-10-8-29/h1-6,11-12,28H,7-10H2,(H,24,25,26,27)
InChIKeySZBMXDUCOKQSHQ-UHFFFAOYSA-N
XLogP3.96
TPSA113.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.39
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2,5-dichloro-N-[4-(4-morpholin-4-yl-1H-pyrazolo[5,4-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 2,5-dichloro-N-[4-(4-morpholin-4-yl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)phenyl]benzenesulfonamide?
The IUPAC name of 2,5-dichloro-N-[4-(4-morpholin-4-yl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)phenyl]benzenesulfonamide (CID 90421196) is 2,5-dichloro-N-[4-(4-morpholin-4-yl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)phenyl]benzenesulfonamide.
What is the SMILES notation for 2,5-dichloro-N-[4-(4-morpholin-4-yl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)phenyl]benzenesulfonamide?
The canonical SMILES for 2,5-dichloro-N-[4-(4-morpholin-4-yl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)phenyl]benzenesulfonamide is O=S(=O)(Nc1ccc(-c2nc(N3CCOCC3)c3cn[nH]c3n2)cc1)c1cc(Cl)ccc1Cl.
What is the InChIKey of 2,5-dichloro-N-[4-(4-morpholin-4-yl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)phenyl]benzenesulfonamide?
The InChIKey is SZBMXDUCOKQSHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2N6O3S/c22-14-3-6-17(23)18(11-14)33(30,31)28-15-4-1-13(2-5-15)19-25-20-16(12-24-27-20)21(26-19)29-7-9-32-10-8-29/h1-6,11-12,28H,7-10H2,(H,24,25,26,27).
What are the key properties of 2,5-dichloro-N-[4-(4-morpholin-4-yl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)phenyl]benzenesulfonamide?
2,5-dichloro-N-[4-(4-morpholin-4-yl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)phenyl]benzenesulfonamide has a molecular weight of 505.39 g/mol, XLogP of 3.96, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-N-[4-(4-morpholin-4-yl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)phenyl]benzenesulfonamide is sourced from PubChem (CID 90421196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).