8-[1-(benzenesulfonyl)piperidin-3-yl]-1,3-dimethyl-7H-purine-2,6-dione

C18H21N5O4S — CID 91948279

IUPAC8-[1-(benzenesulfonyl)piperidin-3-yl]-1,3-dimethyl-7H-purine-2,6-dione
SMILESCn1c(=O)c2[nH]c(C3CCCN(S(=O)(=O)c4ccccc4)C3)nc2n(C)c1=O
InChIInChI=1S/C18H21N5O4S/c1-21-16-14(17(24)22(2)18(21)25)19-15(20-16)12-7-6-10-23(11-12)28(26,27)13-8-4-3-5-9-13/h3-5,8-9,12H,6-7,10-11H2,1-2H3,(H,19,20)
InChIKeyAZAMGQQAAMFKJO-UHFFFAOYSA-N
MW403.46 g/mol
LogP0.53
Rot. Bonds3

About 8-[1-(benzenesulfonyl)piperidin-3-yl]-1,3-dimethyl-7H-purine-2,6-dione

8-[1-(benzenesulfonyl)piperidin-3-yl]-1,3-dimethyl-7H-purine-2,6-dione (PubChem CID 91948279) has the molecular formula C18H21N5O4S and a molecular weight of 403.46 g/mol. Its IUPAC name is 8-[1-(benzenesulfonyl)piperidin-3-yl]-1,3-dimethyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-[1-(benzenesulfonyl)piperidin-3-yl]-1,3-dimethyl-7H-purine-2,6-dione
PubChem CID91948279
Molecular FormulaC18H21N5O4S
Molecular Weight403.46 g/mol
Exact Mass403.13
IUPAC Name8-[1-(benzenesulfonyl)piperidin-3-yl]-1,3-dimethyl-7H-purine-2,6-dione
SMILESCn1c(=O)c2[nH]c(C3CCCN(S(=O)(=O)c4ccccc4)C3)nc2n(C)c1=O
InChIInChI=1S/C18H21N5O4S/c1-21-16-14(17(24)22(2)18(21)25)19-15(20-16)12-7-6-10-23(11-12)28(26,27)13-8-4-3-5-9-13/h3-5,8-9,12H,6-7,10-11H2,1-2H3,(H,19,20)
InChIKeyAZAMGQQAAMFKJO-UHFFFAOYSA-N
XLogP0.53
TPSA110.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 8-[1-(benzenesulfonyl)piperidin-3-yl]-1,3-dimethyl-7H-purine-2,6-dione with MolForge

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Related Compounds

3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)-N-(2-methylphenyl)piperidine-1-carboxamide
CID 91948260
8-(1-cyclopentylsulfonylpiperidin-4-yl)-1,3-dimethyl-7H-purine-2,6-dione
CID 91948340
1,3-dimethyl-8-[1-(3-methylthiophene-2-carbonyl)piperidin-3-yl]-7H-purine-2,6-dione
CID 91948252
1,3-dimethyl-8-[1-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)acetyl]piperidin-3-yl]-7H-purine-2,6-dione
CID 91948195
3-[(3S)-1-(benzenesulfonyl)piperidin-3-yl]-4-methyl-1H-1,2,4-triazole-5-thione
CID 27518341
1,3-dimethyl-8-[1-(oxolane-2-carbonyl)piperidin-3-yl]-7H-purine-2,6-dione
CID 91948277
3-benzyl-5-[(3R)-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 136911456
5-[1-(benzenesulfonyl)piperidin-3-yl]-3-[(2,5-dimethylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135399300
5-[1-(benzenesulfonyl)piperidin-3-yl]-3-(naphthalen-2-ylmethyl)-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135584592
8-(1-butylsulfonylpiperidin-4-yl)-1,3-dimethyl-7H-purine-2,6-dione
CID 91948374
2-[1-(benzenesulfonyl)piperidin-3-yl]-1H-indole
CID 113088605
6-[1-(benzenesulfonyl)piperidin-3-yl]-1H-pyrazolo[5,4-b]pyridine
CID 110118652

Frequently Asked Questions

What is the IUPAC name of 8-[1-(benzenesulfonyl)piperidin-3-yl]-1,3-dimethyl-7H-purine-2,6-dione?
The IUPAC name of 8-[1-(benzenesulfonyl)piperidin-3-yl]-1,3-dimethyl-7H-purine-2,6-dione (CID 91948279) is 8-[1-(benzenesulfonyl)piperidin-3-yl]-1,3-dimethyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-[1-(benzenesulfonyl)piperidin-3-yl]-1,3-dimethyl-7H-purine-2,6-dione?
The canonical SMILES for 8-[1-(benzenesulfonyl)piperidin-3-yl]-1,3-dimethyl-7H-purine-2,6-dione is Cn1c(=O)c2[nH]c(C3CCCN(S(=O)(=O)c4ccccc4)C3)nc2n(C)c1=O.
What is the InChIKey of 8-[1-(benzenesulfonyl)piperidin-3-yl]-1,3-dimethyl-7H-purine-2,6-dione?
The InChIKey is AZAMGQQAAMFKJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O4S/c1-21-16-14(17(24)22(2)18(21)25)19-15(20-16)12-7-6-10-23(11-12)28(26,27)13-8-4-3-5-9-13/h3-5,8-9,12H,6-7,10-11H2,1-2H3,(H,19,20).
What are the key properties of 8-[1-(benzenesulfonyl)piperidin-3-yl]-1,3-dimethyl-7H-purine-2,6-dione?
8-[1-(benzenesulfonyl)piperidin-3-yl]-1,3-dimethyl-7H-purine-2,6-dione has a molecular weight of 403.46 g/mol, XLogP of 0.53, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-(benzenesulfonyl)piperidin-3-yl]-1,3-dimethyl-7H-purine-2,6-dione is sourced from PubChem (CID 91948279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).