9-(benzenesulfonyl)-6-chloro-2-phenylpurine-8-carboxylate

C18H10ClN4O4S- — CID 59082031

IUPAC9-(benzenesulfonyl)-6-chloro-2-phenylpurine-8-carboxylate
SMILESO=C([O-])c1nc2c(Cl)nc(-c3ccccc3)nc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H11ClN4O4S/c19-14-13-16(22-15(21-14)11-7-3-1-4-8-11)23(17(20-13)18(24)25)28(26,27)12-9-5-2-6-10-12/h1-10H,(H,24,25)/p-1
InChIKeyKSHOTCFOBFMNLH-UHFFFAOYSA-M
MW413.82 g/mol
LogP1.75
Rot. Bonds4

About 9-(benzenesulfonyl)-6-chloro-2-phenylpurine-8-carboxylate

9-(benzenesulfonyl)-6-chloro-2-phenylpurine-8-carboxylate (PubChem CID 59082031) has the molecular formula C18H10ClN4O4S- and a molecular weight of 413.82 g/mol. Its IUPAC name is 9-(benzenesulfonyl)-6-chloro-2-phenylpurine-8-carboxylate.

Molecular Properties

Compound Name9-(benzenesulfonyl)-6-chloro-2-phenylpurine-8-carboxylate
PubChem CID59082031
Molecular FormulaC18H10ClN4O4S-
Molecular Weight413.82 g/mol
Exact Mass413.01
IUPAC Name9-(benzenesulfonyl)-6-chloro-2-phenylpurine-8-carboxylate
SMILESO=C([O-])c1nc2c(Cl)nc(-c3ccccc3)nc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H11ClN4O4S/c19-14-13-16(22-15(21-14)11-7-3-1-4-8-11)23(17(20-13)18(24)25)28(26,27)12-9-5-2-6-10-12/h1-10H,(H,24,25)/p-1
InChIKeyKSHOTCFOBFMNLH-UHFFFAOYSA-M
XLogP1.75
TPSA117.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.82
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

7-(benzenesulfonyl)-4-chloro-6-methyl-2-phenylpyrrolo[2,3-d]pyrimidine
CID 59128311
lithium;7-(benzenesulfonyl)-4-chloro-2-phenylpyrrolo[2,3-d]pyrimidine;7-(benzenesulfonyl)-4-chloro-2-phenylpyrrolo[2,3-d]pyrimidine-6-carboxylate;ethene;tritium monohydride;hydrofluoride
CID 157195705
1-[7-(benzenesulfonyl)-2,4-dichloropyrrolo[2,3-d]pyrimidin-6-yl]ethanone
CID 146187684
5-(3-chlorophenyl)-6-methyl-7-(4-methylphenyl)sulfonyl-2-phenylpyrrolo[2,3-d]pyrimidin-4-amine
CID 175699340
6-chloro-9-(4-phenylphenyl)sulfonylpurine
CID 71499314
[1-(benzenesulfonyl)-2-chloro-5-phenylpyrrol-3-yl]methanol
CID 66924752
N-(4,6-dichloro-2-phenylpyrimidin-5-yl)acetamide
CID 86260174
N-(4,6-dichloro-2-phenylpyrimidin-5-yl)-4-(dimethylsulfamoyl)benzamide
CID 2097930
1-(7-chloro-5-phenyltriazolo[4,5-d]pyrimidin-3-yl)propan-2-ol
CID 11254778
(2R,3S)-3-(7-chloro-5-phenyltriazolo[4,5-d]pyrimidin-3-yl)pentan-2-ol
CID 11472597
3-phenyl-1-(4-phenylphenyl)sulfonyl-1,2,4-triazole
CID 155213349
2-methyl-1-[[6-methyl-7-(4-methylphenyl)sulfonyl-2-phenylpyrrolo[2,3-d]pyrimidin-4-yl]amino]propan-2-ol
CID 163204360

Frequently Asked Questions

What is the IUPAC name of 9-(benzenesulfonyl)-6-chloro-2-phenylpurine-8-carboxylate?
The IUPAC name of 9-(benzenesulfonyl)-6-chloro-2-phenylpurine-8-carboxylate (CID 59082031) is 9-(benzenesulfonyl)-6-chloro-2-phenylpurine-8-carboxylate.
What is the SMILES notation for 9-(benzenesulfonyl)-6-chloro-2-phenylpurine-8-carboxylate?
The canonical SMILES for 9-(benzenesulfonyl)-6-chloro-2-phenylpurine-8-carboxylate is O=C([O-])c1nc2c(Cl)nc(-c3ccccc3)nc2n1S(=O)(=O)c1ccccc1.
What is the InChIKey of 9-(benzenesulfonyl)-6-chloro-2-phenylpurine-8-carboxylate?
The InChIKey is KSHOTCFOBFMNLH-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H11ClN4O4S/c19-14-13-16(22-15(21-14)11-7-3-1-4-8-11)23(17(20-13)18(24)25)28(26,27)12-9-5-2-6-10-12/h1-10H,(H,24,25)/p-1.
What are the key properties of 9-(benzenesulfonyl)-6-chloro-2-phenylpurine-8-carboxylate?
9-(benzenesulfonyl)-6-chloro-2-phenylpurine-8-carboxylate has a molecular weight of 413.82 g/mol, XLogP of 1.75, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(benzenesulfonyl)-6-chloro-2-phenylpurine-8-carboxylate is sourced from PubChem (CID 59082031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).