N-[4-[(2-phenylpyrazol-3-yl)sulfamoyl]phenyl]-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide

C28H22N8O3S2 — CID 20597658

IUPACN-[4-[(2-phenylpyrazol-3-yl)sulfamoyl]phenyl]-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide
SMILESO=C(Nc1ccc(S(=O)(=O)Nc2ccnn2-c2ccccc2)cc1)c1cccc(CSc2ncnc3[nH]ncc23)c1
InChIInChI=1S/C28H22N8O3S2/c37-27(20-6-4-5-19(15-20)17-40-28-24-16-31-34-26(24)29-18-30-28)33-21-9-11-23(12-10-21)41(38,39)35-25-13-14-32-36(25)22-7-2-1-3-8-22/h1-16,18,35H,17H2,(H,33,37)(H,29,30,31,34)
InChIKeyHXDMEOOBMTUHAA-UHFFFAOYSA-N
MW582.67 g/mol
LogP4.88
Rot. Bonds9

About N-[4-[(2-phenylpyrazol-3-yl)sulfamoyl]phenyl]-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide

N-[4-[(2-phenylpyrazol-3-yl)sulfamoyl]phenyl]-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide (PubChem CID 20597658) has the molecular formula C28H22N8O3S2 and a molecular weight of 582.67 g/mol. Its IUPAC name is N-[4-[(2-phenylpyrazol-3-yl)sulfamoyl]phenyl]-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide.

Molecular Properties

Compound NameN-[4-[(2-phenylpyrazol-3-yl)sulfamoyl]phenyl]-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide
PubChem CID20597658
Molecular FormulaC28H22N8O3S2
Molecular Weight582.67 g/mol
Exact Mass582.13
IUPAC NameN-[4-[(2-phenylpyrazol-3-yl)sulfamoyl]phenyl]-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide
SMILESO=C(Nc1ccc(S(=O)(=O)Nc2ccnn2-c2ccccc2)cc1)c1cccc(CSc2ncnc3[nH]ncc23)c1
InChIInChI=1S/C28H22N8O3S2/c37-27(20-6-4-5-19(15-20)17-40-28-24-16-31-34-26(24)29-18-30-28)33-21-9-11-23(12-10-21)41(38,39)35-25-13-14-32-36(25)22-7-2-1-3-8-22/h1-16,18,35H,17H2,(H,33,37)(H,29,30,31,34)
InChIKeyHXDMEOOBMTUHAA-UHFFFAOYSA-N
XLogP4.88
TPSA147.55 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.67
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

N-(3-methyl-4-propan-2-ylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(3-phenylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-[4-[(2-phenylpyrazol-3-yl)sulfamoyl]phenyl]-3-(pyrazin-2-ylsulfanylmethyl)benzamide
CID 158433212
3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-[4-(pyridin-4-ylmethyl)phenyl]benzamide
CID 20597669
N-(3-phenylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide
CID 20597649
N-(4-propylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide
CID 20597722
3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-quinolin-6-ylbenzamide
CID 10223398
N-phenyl-3-[(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]benzamide
CID 55861691
N-(3-propan-2-ylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide
CID 10201187
N-isoquinolin-5-yl-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide
CID 20597729
1-(4-methylsulfanylphenyl)-3-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]urea
CID 20597204
6-oxo-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1H-pyridine-2-carboxamide
CID 20597525
3-piperidin-1-yl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]propanamide
CID 20597334
2,5-dimethyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1H-pyrrole-3-carboxamide
CID 20597257

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2-phenylpyrazol-3-yl)sulfamoyl]phenyl]-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide?
The IUPAC name of N-[4-[(2-phenylpyrazol-3-yl)sulfamoyl]phenyl]-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide (CID 20597658) is N-[4-[(2-phenylpyrazol-3-yl)sulfamoyl]phenyl]-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide.
What is the SMILES notation for N-[4-[(2-phenylpyrazol-3-yl)sulfamoyl]phenyl]-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide?
The canonical SMILES for N-[4-[(2-phenylpyrazol-3-yl)sulfamoyl]phenyl]-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide is O=C(Nc1ccc(S(=O)(=O)Nc2ccnn2-c2ccccc2)cc1)c1cccc(CSc2ncnc3[nH]ncc23)c1.
What is the InChIKey of N-[4-[(2-phenylpyrazol-3-yl)sulfamoyl]phenyl]-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide?
The InChIKey is HXDMEOOBMTUHAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N8O3S2/c37-27(20-6-4-5-19(15-20)17-40-28-24-16-31-34-26(24)29-18-30-28)33-21-9-11-23(12-10-21)41(38,39)35-25-13-14-32-36(25)22-7-2-1-3-8-22/h1-16,18,35H,17H2,(H,33,37)(H,29,30,31,34).
What are the key properties of N-[4-[(2-phenylpyrazol-3-yl)sulfamoyl]phenyl]-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide?
N-[4-[(2-phenylpyrazol-3-yl)sulfamoyl]phenyl]-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide has a molecular weight of 582.67 g/mol, XLogP of 4.88, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2-phenylpyrazol-3-yl)sulfamoyl]phenyl]-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide is sourced from PubChem (CID 20597658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).