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

C18H13Cl2N5O2S — CID 90421822

IUPAC2,5-dichloro-N-[4-(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]benzenesulfonamide
SMILESCc1[nH]nc2nc(-c3ccc(NS(=O)(=O)c4cc(Cl)ccc4Cl)cc3)ncc12
InChIInChI=1S/C18H13Cl2N5O2S/c1-10-14-9-21-17(22-18(14)24-23-10)11-2-5-13(6-3-11)25-28(26,27)16-8-12(19)4-7-15(16)20/h2-9,25H,1H3,(H,21,22,23,24)
InChIKeyRNKISESIRDOYOA-UHFFFAOYSA-N
MW434.31 g/mol
LogP4.44
Rot. Bonds4

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

2,5-dichloro-N-[4-(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]benzenesulfonamide (PubChem CID 90421822) has the molecular formula C18H13Cl2N5O2S and a molecular weight of 434.31 g/mol. Its IUPAC name is 2,5-dichloro-N-[4-(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name2,5-dichloro-N-[4-(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]benzenesulfonamide
PubChem CID90421822
Molecular FormulaC18H13Cl2N5O2S
Molecular Weight434.31 g/mol
Exact Mass433.02
IUPAC Name2,5-dichloro-N-[4-(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]benzenesulfonamide
SMILESCc1[nH]nc2nc(-c3ccc(NS(=O)(=O)c4cc(Cl)ccc4Cl)cc3)ncc12
InChIInChI=1S/C18H13Cl2N5O2S/c1-10-14-9-21-17(22-18(14)24-23-10)11-2-5-13(6-3-11)25-28(26,27)16-8-12(19)4-7-15(16)20/h2-9,25H,1H3,(H,21,22,23,24)
InChIKeyRNKISESIRDOYOA-UHFFFAOYSA-N
XLogP4.44
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.31
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-[4-(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]benzenesulfonamide?
The IUPAC name of 2,5-dichloro-N-[4-(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]benzenesulfonamide (CID 90421822) is 2,5-dichloro-N-[4-(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]benzenesulfonamide.
What is the SMILES notation for 2,5-dichloro-N-[4-(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]benzenesulfonamide?
The canonical SMILES for 2,5-dichloro-N-[4-(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]benzenesulfonamide is Cc1[nH]nc2nc(-c3ccc(NS(=O)(=O)c4cc(Cl)ccc4Cl)cc3)ncc12.
What is the InChIKey of 2,5-dichloro-N-[4-(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]benzenesulfonamide?
The InChIKey is RNKISESIRDOYOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2N5O2S/c1-10-14-9-21-17(22-18(14)24-23-10)11-2-5-13(6-3-11)25-28(26,27)16-8-12(19)4-7-15(16)20/h2-9,25H,1H3,(H,21,22,23,24).
What are the key properties of 2,5-dichloro-N-[4-(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]benzenesulfonamide?
2,5-dichloro-N-[4-(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]benzenesulfonamide has a molecular weight of 434.31 g/mol, XLogP of 4.44, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-N-[4-(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]benzenesulfonamide is sourced from PubChem (CID 90421822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).