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

C18H11ClF4N6O2S — CID 86269814

IUPACN-[4-[3-amino-4-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-5-chloro-2-fluorobenzenesulfonamide
SMILESNc1[nH]nc2nc(-c3ccc(NS(=O)(=O)c4cc(Cl)ccc4F)cc3)nc(C(F)(F)F)c12
InChIInChI=1S/C18H11ClF4N6O2S/c19-9-3-6-11(20)12(7-9)32(30,31)29-10-4-1-8(2-5-10)16-25-14(18(21,22)23)13-15(24)27-28-17(13)26-16/h1-7,29H,(H3,24,25,26,27,28)
InChIKeyDOBNNRUEFYWUQP-UHFFFAOYSA-N
MW486.84 g/mol
LogP4.21
Rot. Bonds4

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

N-[4-[3-amino-4-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-5-chloro-2-fluorobenzenesulfonamide (PubChem CID 86269814) has the molecular formula C18H11ClF4N6O2S and a molecular weight of 486.84 g/mol. Its IUPAC name is N-[4-[3-amino-4-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-5-chloro-2-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[3-amino-4-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-5-chloro-2-fluorobenzenesulfonamide
PubChem CID86269814
Molecular FormulaC18H11ClF4N6O2S
Molecular Weight486.84 g/mol
Exact Mass486.03
IUPAC NameN-[4-[3-amino-4-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-5-chloro-2-fluorobenzenesulfonamide
SMILESNc1[nH]nc2nc(-c3ccc(NS(=O)(=O)c4cc(Cl)ccc4F)cc3)nc(C(F)(F)F)c12
InChIInChI=1S/C18H11ClF4N6O2S/c19-9-3-6-11(20)12(7-9)32(30,31)29-10-4-1-8(2-5-10)16-25-14(18(21,22)23)13-15(24)27-28-17(13)26-16/h1-7,29H,(H3,24,25,26,27,28)
InChIKeyDOBNNRUEFYWUQP-UHFFFAOYSA-N
XLogP4.21
TPSA126.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.84
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-amino-4-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-5-chloro-2-fluorobenzenesulfonamide?
The IUPAC name of N-[4-[3-amino-4-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-5-chloro-2-fluorobenzenesulfonamide (CID 86269814) is N-[4-[3-amino-4-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-5-chloro-2-fluorobenzenesulfonamide.
What is the SMILES notation for N-[4-[3-amino-4-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-5-chloro-2-fluorobenzenesulfonamide?
The canonical SMILES for N-[4-[3-amino-4-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-5-chloro-2-fluorobenzenesulfonamide is Nc1[nH]nc2nc(-c3ccc(NS(=O)(=O)c4cc(Cl)ccc4F)cc3)nc(C(F)(F)F)c12.
What is the InChIKey of N-[4-[3-amino-4-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-5-chloro-2-fluorobenzenesulfonamide?
The InChIKey is DOBNNRUEFYWUQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClF4N6O2S/c19-9-3-6-11(20)12(7-9)32(30,31)29-10-4-1-8(2-5-10)16-25-14(18(21,22)23)13-15(24)27-28-17(13)26-16/h1-7,29H,(H3,24,25,26,27,28).
What are the key properties of N-[4-[3-amino-4-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-5-chloro-2-fluorobenzenesulfonamide?
N-[4-[3-amino-4-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-5-chloro-2-fluorobenzenesulfonamide has a molecular weight of 486.84 g/mol, XLogP of 4.21, 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-4-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-5-chloro-2-fluorobenzenesulfonamide is sourced from PubChem (CID 86269814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).