5-chloro-2-fluoro-N-[4-(4-methyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]benzenesulfonamide

C18H13ClFN5O2S — CID 90421181

IUPAC5-chloro-2-fluoro-N-[4-(4-methyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]benzenesulfonamide
SMILESCc1nc(-c2ccc(NS(=O)(=O)c3cc(Cl)ccc3F)cc2)nc2[nH]ncc12
InChIInChI=1S/C18H13ClFN5O2S/c1-10-14-9-21-24-18(14)23-17(22-10)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)
InChIKeyCDDCNABLIQFLGQ-UHFFFAOYSA-N
MW417.85 g/mol
LogP3.92
Rot. Bonds4

About 5-chloro-2-fluoro-N-[4-(4-methyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]benzenesulfonamide

5-chloro-2-fluoro-N-[4-(4-methyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]benzenesulfonamide (PubChem CID 90421181) has the molecular formula C18H13ClFN5O2S and a molecular weight of 417.85 g/mol. Its IUPAC name is 5-chloro-2-fluoro-N-[4-(4-methyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name5-chloro-2-fluoro-N-[4-(4-methyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]benzenesulfonamide
PubChem CID90421181
Molecular FormulaC18H13ClFN5O2S
Molecular Weight417.85 g/mol
Exact Mass417.05
IUPAC Name5-chloro-2-fluoro-N-[4-(4-methyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]benzenesulfonamide
SMILESCc1nc(-c2ccc(NS(=O)(=O)c3cc(Cl)ccc3F)cc2)nc2[nH]ncc12
InChIInChI=1S/C18H13ClFN5O2S/c1-10-14-9-21-24-18(14)23-17(22-10)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)
InChIKeyCDDCNABLIQFLGQ-UHFFFAOYSA-N
XLogP3.92
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.85
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluoro-N-[4-(4-methyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]benzenesulfonamide?
The IUPAC name of 5-chloro-2-fluoro-N-[4-(4-methyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]benzenesulfonamide (CID 90421181) is 5-chloro-2-fluoro-N-[4-(4-methyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]benzenesulfonamide.
What is the SMILES notation for 5-chloro-2-fluoro-N-[4-(4-methyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]benzenesulfonamide?
The canonical SMILES for 5-chloro-2-fluoro-N-[4-(4-methyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]benzenesulfonamide is Cc1nc(-c2ccc(NS(=O)(=O)c3cc(Cl)ccc3F)cc2)nc2[nH]ncc12.
What is the InChIKey of 5-chloro-2-fluoro-N-[4-(4-methyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]benzenesulfonamide?
The InChIKey is CDDCNABLIQFLGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClFN5O2S/c1-10-14-9-21-24-18(14)23-17(22-10)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 5-chloro-2-fluoro-N-[4-(4-methyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]benzenesulfonamide?
5-chloro-2-fluoro-N-[4-(4-methyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]benzenesulfonamide has a molecular weight of 417.85 g/mol, XLogP of 3.92, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-fluoro-N-[4-(4-methyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]benzenesulfonamide is sourced from PubChem (CID 90421181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).