4-[[[6-chloro-3-(3-chlorophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]benzenesulfonamide

C19H16Cl2N6O2S — CID 156539557

IUPAC4-[[[6-chloro-3-(3-chlorophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]benzenesulfonamide
SMILESCn1nc(-c2cccc(Cl)c2)c2c(NCc3ccc(S(N)(=O)=O)cc3)nc(Cl)nc21
InChIInChI=1S/C19H16Cl2N6O2S/c1-27-18-15(16(26-27)12-3-2-4-13(20)9-12)17(24-19(21)25-18)23-10-11-5-7-14(8-6-11)30(22,28)29/h2-9H,10H2,1H3,(H2,22,28,29)(H,23,24,25)
InChIKeyQVGLEZUXVJPHIQ-UHFFFAOYSA-N
MW463.35 g/mol
LogP3.60
Rot. Bonds5

About 4-[[[6-chloro-3-(3-chlorophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]benzenesulfonamide

4-[[[6-chloro-3-(3-chlorophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]benzenesulfonamide (PubChem CID 156539557) has the molecular formula C19H16Cl2N6O2S and a molecular weight of 463.35 g/mol. Its IUPAC name is 4-[[[6-chloro-3-(3-chlorophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[[[6-chloro-3-(3-chlorophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]benzenesulfonamide
PubChem CID156539557
Molecular FormulaC19H16Cl2N6O2S
Molecular Weight463.35 g/mol
Exact Mass462.04
IUPAC Name4-[[[6-chloro-3-(3-chlorophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]benzenesulfonamide
SMILESCn1nc(-c2cccc(Cl)c2)c2c(NCc3ccc(S(N)(=O)=O)cc3)nc(Cl)nc21
InChIInChI=1S/C19H16Cl2N6O2S/c1-27-18-15(16(26-27)12-3-2-4-13(20)9-12)17(24-19(21)25-18)23-10-11-5-7-14(8-6-11)30(22,28)29/h2-9H,10H2,1H3,(H2,22,28,29)(H,23,24,25)
InChIKeyQVGLEZUXVJPHIQ-UHFFFAOYSA-N
XLogP3.60
TPSA115.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.35
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[[6-chloro-3-(3-chlorophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]benzenesulfonamide?
The IUPAC name of 4-[[[6-chloro-3-(3-chlorophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]benzenesulfonamide (CID 156539557) is 4-[[[6-chloro-3-(3-chlorophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]benzenesulfonamide.
What is the SMILES notation for 4-[[[6-chloro-3-(3-chlorophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]benzenesulfonamide?
The canonical SMILES for 4-[[[6-chloro-3-(3-chlorophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]benzenesulfonamide is Cn1nc(-c2cccc(Cl)c2)c2c(NCc3ccc(S(N)(=O)=O)cc3)nc(Cl)nc21.
What is the InChIKey of 4-[[[6-chloro-3-(3-chlorophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]benzenesulfonamide?
The InChIKey is QVGLEZUXVJPHIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2N6O2S/c1-27-18-15(16(26-27)12-3-2-4-13(20)9-12)17(24-19(21)25-18)23-10-11-5-7-14(8-6-11)30(22,28)29/h2-9H,10H2,1H3,(H2,22,28,29)(H,23,24,25).
What are the key properties of 4-[[[6-chloro-3-(3-chlorophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]benzenesulfonamide?
4-[[[6-chloro-3-(3-chlorophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]benzenesulfonamide has a molecular weight of 463.35 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[6-chloro-3-(3-chlorophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]benzenesulfonamide is sourced from PubChem (CID 156539557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).