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

C18H12ClF2N5O2S — CID 90421616

IUPAC5-chloro-2,4-difluoro-N-[4-(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]benzenesulfonamide
SMILESCc1[nH]nc2nc(-c3ccc(NS(=O)(=O)c4cc(Cl)c(F)cc4F)cc3)ncc12
InChIInChI=1S/C18H12ClF2N5O2S/c1-9-12-8-22-17(23-18(12)25-24-9)10-2-4-11(5-3-10)26-29(27,28)16-6-13(19)14(20)7-15(16)21/h2-8,26H,1H3,(H,22,23,24,25)
InChIKeyMRYCPGTZLODKBY-UHFFFAOYSA-N
MW435.84 g/mol
LogP4.06
Rot. Bonds4

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

5-chloro-2,4-difluoro-N-[4-(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]benzenesulfonamide (PubChem CID 90421616) has the molecular formula C18H12ClF2N5O2S and a molecular weight of 435.84 g/mol. Its IUPAC name is 5-chloro-2,4-difluoro-N-[4-(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name5-chloro-2,4-difluoro-N-[4-(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]benzenesulfonamide
PubChem CID90421616
Molecular FormulaC18H12ClF2N5O2S
Molecular Weight435.84 g/mol
Exact Mass435.04
IUPAC Name5-chloro-2,4-difluoro-N-[4-(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]benzenesulfonamide
SMILESCc1[nH]nc2nc(-c3ccc(NS(=O)(=O)c4cc(Cl)c(F)cc4F)cc3)ncc12
InChIInChI=1S/C18H12ClF2N5O2S/c1-9-12-8-22-17(23-18(12)25-24-9)10-2-4-11(5-3-10)26-29(27,28)16-6-13(19)14(20)7-15(16)21/h2-8,26H,1H3,(H,22,23,24,25)
InChIKeyMRYCPGTZLODKBY-UHFFFAOYSA-N
XLogP4.06
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.84
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 5-chloro-2,4-difluoro-N-[4-(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]benzenesulfonamide?
The IUPAC name of 5-chloro-2,4-difluoro-N-[4-(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]benzenesulfonamide (CID 90421616) is 5-chloro-2,4-difluoro-N-[4-(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]benzenesulfonamide.
What is the SMILES notation for 5-chloro-2,4-difluoro-N-[4-(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]benzenesulfonamide?
The canonical SMILES for 5-chloro-2,4-difluoro-N-[4-(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]benzenesulfonamide is Cc1[nH]nc2nc(-c3ccc(NS(=O)(=O)c4cc(Cl)c(F)cc4F)cc3)ncc12.
What is the InChIKey of 5-chloro-2,4-difluoro-N-[4-(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]benzenesulfonamide?
The InChIKey is MRYCPGTZLODKBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF2N5O2S/c1-9-12-8-22-17(23-18(12)25-24-9)10-2-4-11(5-3-10)26-29(27,28)16-6-13(19)14(20)7-15(16)21/h2-8,26H,1H3,(H,22,23,24,25).
What are the key properties of 5-chloro-2,4-difluoro-N-[4-(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]benzenesulfonamide?
5-chloro-2,4-difluoro-N-[4-(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]benzenesulfonamide has a molecular weight of 435.84 g/mol, XLogP of 4.06, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2,4-difluoro-N-[4-(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]benzenesulfonamide is sourced from PubChem (CID 90421616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).