N,N-dimethyl-3-(8-oxo-7H-purin-9-yl)piperidine-1-sulfonamide

C12H18N6O3S — CID 53181145

IUPACN,N-dimethyl-3-(8-oxo-7H-purin-9-yl)piperidine-1-sulfonamide
SMILESCN(C)S(=O)(=O)N1CCCC(n2c(=O)[nH]c3cncnc32)C1
InChIInChI=1S/C12H18N6O3S/c1-16(2)22(20,21)17-5-3-4-9(7-17)18-11-10(15-12(18)19)6-13-8-14-11/h6,8-9H,3-5,7H2,1-2H3,(H,15,19)
InChIKeyPGRBINZAHKHKST-UHFFFAOYSA-N
MW326.38 g/mol
LogP-0.44
Rot. Bonds3

About N,N-dimethyl-3-(8-oxo-7H-purin-9-yl)piperidine-1-sulfonamide

N,N-dimethyl-3-(8-oxo-7H-purin-9-yl)piperidine-1-sulfonamide (PubChem CID 53181145) has the molecular formula C12H18N6O3S and a molecular weight of 326.38 g/mol. Its IUPAC name is N,N-dimethyl-3-(8-oxo-7H-purin-9-yl)piperidine-1-sulfonamide.

Molecular Properties

Compound NameN,N-dimethyl-3-(8-oxo-7H-purin-9-yl)piperidine-1-sulfonamide
PubChem CID53181145
Molecular FormulaC12H18N6O3S
Molecular Weight326.38 g/mol
Exact Mass326.12
IUPAC NameN,N-dimethyl-3-(8-oxo-7H-purin-9-yl)piperidine-1-sulfonamide
SMILESCN(C)S(=O)(=O)N1CCCC(n2c(=O)[nH]c3cncnc32)C1
InChIInChI=1S/C12H18N6O3S/c1-16(2)22(20,21)17-5-3-4-9(7-17)18-11-10(15-12(18)19)6-13-8-14-11/h6,8-9H,3-5,7H2,1-2H3,(H,15,19)
InChIKeyPGRBINZAHKHKST-UHFFFAOYSA-N
XLogP-0.44
TPSA104.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 5-0.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-(8-oxo-7H-purin-9-yl)piperidine-1-sulfonamide?
The IUPAC name of N,N-dimethyl-3-(8-oxo-7H-purin-9-yl)piperidine-1-sulfonamide (CID 53181145) is N,N-dimethyl-3-(8-oxo-7H-purin-9-yl)piperidine-1-sulfonamide.
What is the SMILES notation for N,N-dimethyl-3-(8-oxo-7H-purin-9-yl)piperidine-1-sulfonamide?
The canonical SMILES for N,N-dimethyl-3-(8-oxo-7H-purin-9-yl)piperidine-1-sulfonamide is CN(C)S(=O)(=O)N1CCCC(n2c(=O)[nH]c3cncnc32)C1.
What is the InChIKey of N,N-dimethyl-3-(8-oxo-7H-purin-9-yl)piperidine-1-sulfonamide?
The InChIKey is PGRBINZAHKHKST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N6O3S/c1-16(2)22(20,21)17-5-3-4-9(7-17)18-11-10(15-12(18)19)6-13-8-14-11/h6,8-9H,3-5,7H2,1-2H3,(H,15,19).
What are the key properties of N,N-dimethyl-3-(8-oxo-7H-purin-9-yl)piperidine-1-sulfonamide?
N,N-dimethyl-3-(8-oxo-7H-purin-9-yl)piperidine-1-sulfonamide has a molecular weight of 326.38 g/mol, XLogP of -0.44, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-(8-oxo-7H-purin-9-yl)piperidine-1-sulfonamide is sourced from PubChem (CID 53181145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).