4-[6-[(4-chlorophenyl)methylsulfanyl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]benzenesulfonamide

C18H14ClN5O3S2 — CID 135749298

IUPAC4-[6-[(4-chlorophenyl)methylsulfanyl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-n2ncc3c(=O)[nH]c(SCc4ccc(Cl)cc4)nc32)cc1
InChIInChI=1S/C18H14ClN5O3S2/c19-12-3-1-11(2-4-12)10-28-18-22-16-15(17(25)23-18)9-21-24(16)13-5-7-14(8-6-13)29(20,26)27/h1-9H,10H2,(H2,20,26,27)(H,22,23,25)
InChIKeyDHUPLFCPUXKXEL-UHFFFAOYSA-N
MW447.93 g/mol
LogP2.70
Rot. Bonds5

About 4-[6-[(4-chlorophenyl)methylsulfanyl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]benzenesulfonamide

4-[6-[(4-chlorophenyl)methylsulfanyl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]benzenesulfonamide (PubChem CID 135749298) has the molecular formula C18H14ClN5O3S2 and a molecular weight of 447.93 g/mol. Its IUPAC name is 4-[6-[(4-chlorophenyl)methylsulfanyl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[6-[(4-chlorophenyl)methylsulfanyl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]benzenesulfonamide
PubChem CID135749298
Molecular FormulaC18H14ClN5O3S2
Molecular Weight447.93 g/mol
Exact Mass447.02
IUPAC Name4-[6-[(4-chlorophenyl)methylsulfanyl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-n2ncc3c(=O)[nH]c(SCc4ccc(Cl)cc4)nc32)cc1
InChIInChI=1S/C18H14ClN5O3S2/c19-12-3-1-11(2-4-12)10-28-18-22-16-15(17(25)23-18)9-21-24(16)13-5-7-14(8-6-13)29(20,26)27/h1-9H,10H2,(H2,20,26,27)(H,22,23,25)
InChIKeyDHUPLFCPUXKXEL-UHFFFAOYSA-N
XLogP2.70
TPSA123.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.93
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[6-[(4-chlorophenyl)methylsulfanyl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]benzenesulfonamide with MolForge

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Related Compounds

6-[(4-chlorophenyl)methylsulfanyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135498660
6-benzylsulfanyl-1-(4-chlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135526681
6-[(4-chlorophenyl)methylsulfanyl]-1-(3,4-dimethylphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135521893
1-(4-methylphenyl)-6-[(4-methylphenyl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135529304
1-(4-chlorophenyl)-6-[(3-nitrophenyl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 86261713
1-(4-fluorophenyl)-6-[(4-methylphenyl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135423587
1-(3-chlorophenyl)-6-[(3,4-dichlorophenyl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136637477
1-(4-methoxyphenyl)-6-[(4-methylphenyl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136637709
N-cyclohexyl-2-[[4-oxo-1-(4-sulfamoylphenyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide
CID 135521944
6-[(2,4-dichlorophenyl)methylsulfanyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135883521
6-[(3,4-dichlorophenyl)methylsulfanyl]-1-(3-methylphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136637990
2-[[1-(4-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-propylacetamide
CID 135884273

Frequently Asked Questions

What is the IUPAC name of 4-[6-[(4-chlorophenyl)methylsulfanyl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]benzenesulfonamide?
The IUPAC name of 4-[6-[(4-chlorophenyl)methylsulfanyl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]benzenesulfonamide (CID 135749298) is 4-[6-[(4-chlorophenyl)methylsulfanyl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[6-[(4-chlorophenyl)methylsulfanyl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[6-[(4-chlorophenyl)methylsulfanyl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(-n2ncc3c(=O)[nH]c(SCc4ccc(Cl)cc4)nc32)cc1.
What is the InChIKey of 4-[6-[(4-chlorophenyl)methylsulfanyl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]benzenesulfonamide?
The InChIKey is DHUPLFCPUXKXEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN5O3S2/c19-12-3-1-11(2-4-12)10-28-18-22-16-15(17(25)23-18)9-21-24(16)13-5-7-14(8-6-13)29(20,26)27/h1-9H,10H2,(H2,20,26,27)(H,22,23,25).
What are the key properties of 4-[6-[(4-chlorophenyl)methylsulfanyl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]benzenesulfonamide?
4-[6-[(4-chlorophenyl)methylsulfanyl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]benzenesulfonamide has a molecular weight of 447.93 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[(4-chlorophenyl)methylsulfanyl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]benzenesulfonamide is sourced from PubChem (CID 135749298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).