N-[4-(3-amino-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]-5-chloro-2,4-difluorobenzenesulfonamide

C17H11ClF2N6O2S — CID 90421170

IUPACN-[4-(3-amino-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]-5-chloro-2,4-difluorobenzenesulfonamide
SMILESNc1[nH]nc2nc(-c3ccc(NS(=O)(=O)c4cc(Cl)c(F)cc4F)cc3)ncc12
InChIInChI=1S/C17H11ClF2N6O2S/c18-11-5-14(13(20)6-12(11)19)29(27,28)26-9-3-1-8(2-4-9)16-22-7-10-15(21)24-25-17(10)23-16/h1-7,26H,(H3,21,22,23,24,25)
InChIKeyUYEVWGHIDIUPPC-UHFFFAOYSA-N
MW436.83 g/mol
LogP3.33
Rot. Bonds4

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

N-[4-(3-amino-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]-5-chloro-2,4-difluorobenzenesulfonamide (PubChem CID 90421170) has the molecular formula C17H11ClF2N6O2S and a molecular weight of 436.83 g/mol. Its IUPAC name is N-[4-(3-amino-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]-5-chloro-2,4-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(3-amino-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]-5-chloro-2,4-difluorobenzenesulfonamide
PubChem CID90421170
Molecular FormulaC17H11ClF2N6O2S
Molecular Weight436.83 g/mol
Exact Mass436.03
IUPAC NameN-[4-(3-amino-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]-5-chloro-2,4-difluorobenzenesulfonamide
SMILESNc1[nH]nc2nc(-c3ccc(NS(=O)(=O)c4cc(Cl)c(F)cc4F)cc3)ncc12
InChIInChI=1S/C17H11ClF2N6O2S/c18-11-5-14(13(20)6-12(11)19)29(27,28)26-9-3-1-8(2-4-9)16-22-7-10-15(21)24-25-17(10)23-16/h1-7,26H,(H3,21,22,23,24,25)
InChIKeyUYEVWGHIDIUPPC-UHFFFAOYSA-N
XLogP3.33
TPSA126.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.83
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-amino-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]-5-chloro-2,4-difluorobenzenesulfonamide?
The IUPAC name of N-[4-(3-amino-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]-5-chloro-2,4-difluorobenzenesulfonamide (CID 90421170) is N-[4-(3-amino-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]-5-chloro-2,4-difluorobenzenesulfonamide.
What is the SMILES notation for N-[4-(3-amino-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]-5-chloro-2,4-difluorobenzenesulfonamide?
The canonical SMILES for N-[4-(3-amino-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]-5-chloro-2,4-difluorobenzenesulfonamide is Nc1[nH]nc2nc(-c3ccc(NS(=O)(=O)c4cc(Cl)c(F)cc4F)cc3)ncc12.
What is the InChIKey of N-[4-(3-amino-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]-5-chloro-2,4-difluorobenzenesulfonamide?
The InChIKey is UYEVWGHIDIUPPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClF2N6O2S/c18-11-5-14(13(20)6-12(11)19)29(27,28)26-9-3-1-8(2-4-9)16-22-7-10-15(21)24-25-17(10)23-16/h1-7,26H,(H3,21,22,23,24,25).
What are the key properties of N-[4-(3-amino-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]-5-chloro-2,4-difluorobenzenesulfonamide?
N-[4-(3-amino-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]-5-chloro-2,4-difluorobenzenesulfonamide has a molecular weight of 436.83 g/mol, XLogP of 3.33, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-amino-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]-5-chloro-2,4-difluorobenzenesulfonamide is sourced from PubChem (CID 90421170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).