3-(6-oxopurin-2-yl)-4-propoxybenzenesulfonamide

C14H13N5O4S — CID 19981359

IUPAC3-(6-oxopurin-2-yl)-4-propoxybenzenesulfonamide
SMILESCCCOc1ccc(S(N)(=O)=O)cc1C1=NC(=O)C2=NC=NC2=N1
InChIInChI=1S/C14H13N5O4S/c1-2-5-23-10-4-3-8(24(15,21)22)6-9(10)12-18-13-11(14(20)19-12)16-7-17-13/h3-4,6-7H,2,5H2,1H3,(H2,15,21,22)
InChIKeyJILBOHNYXUMESX-UHFFFAOYSA-N
MW347.36 g/mol
LogP0.29
Rot. Bonds5

About 3-(6-oxopurin-2-yl)-4-propoxybenzenesulfonamide

3-(6-oxopurin-2-yl)-4-propoxybenzenesulfonamide (PubChem CID 19981359) has the molecular formula C14H13N5O4S and a molecular weight of 347.36 g/mol. Its IUPAC name is 3-(6-oxopurin-2-yl)-4-propoxybenzenesulfonamide.

Molecular Properties

Compound Name3-(6-oxopurin-2-yl)-4-propoxybenzenesulfonamide
PubChem CID19981359
Molecular FormulaC14H13N5O4S
Molecular Weight347.36 g/mol
Exact Mass347.07
IUPAC Name3-(6-oxopurin-2-yl)-4-propoxybenzenesulfonamide
SMILESCCCOc1ccc(S(N)(=O)=O)cc1C1=NC(=O)C2=NC=NC2=N1
InChIInChI=1S/C14H13N5O4S/c1-2-5-23-10-4-3-8(24(15,21)22)6-9(10)12-18-13-11(14(20)19-12)16-7-17-13/h3-4,6-7H,2,5H2,1H3,(H2,15,21,22)
InChIKeyJILBOHNYXUMESX-UHFFFAOYSA-N
XLogP0.29
TPSA135.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.36
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(5-methoxy-2-propoxyphenyl)purin-6-one
CID 21250826
2-[2-(2-methylpropoxy)phenyl]purin-6-one
CID 21250709
3-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)-4-propoxybenzenesulfonamide
CID 135507452
3-bromo-4-nonoxybenzenesulfonamide
CID 43342292
5-(5-tert-butylsulfinyl-2-propoxyphenyl)triazolo[4,5-d]pyrimidin-7-one
CID 57165726
4-butoxy-3-methylbenzenesulfonamide
CID 43164510
3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxybenzenesulfonamide
CID 135499879
2-bromo-4-ethylsulfonyl-1-propoxybenzene
CID 118022008
4-amino-3-(2-propoxyethoxy)benzenesulfonamide
CID 82898491
3-fluoro-4-octoxybenzenesulfonamide
CID 43342399
3-[4-butanimidoyl-5-(methylamino)-6-oxo-1H-pyrimidin-2-yl]-4-propoxybenzenesulfonamide
CID 143550859
ethyl (E)-2-cyano-3-[3-(7-oxotriazolo[4,5-d]pyrimidin-5-yl)-4-propoxyanilino]prop-2-enoate
CID 70601161

Frequently Asked Questions

What is the IUPAC name of 3-(6-oxopurin-2-yl)-4-propoxybenzenesulfonamide?
The IUPAC name of 3-(6-oxopurin-2-yl)-4-propoxybenzenesulfonamide (CID 19981359) is 3-(6-oxopurin-2-yl)-4-propoxybenzenesulfonamide.
What is the SMILES notation for 3-(6-oxopurin-2-yl)-4-propoxybenzenesulfonamide?
The canonical SMILES for 3-(6-oxopurin-2-yl)-4-propoxybenzenesulfonamide is CCCOc1ccc(S(N)(=O)=O)cc1C1=NC(=O)C2=NC=NC2=N1.
What is the InChIKey of 3-(6-oxopurin-2-yl)-4-propoxybenzenesulfonamide?
The InChIKey is JILBOHNYXUMESX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O4S/c1-2-5-23-10-4-3-8(24(15,21)22)6-9(10)12-18-13-11(14(20)19-12)16-7-17-13/h3-4,6-7H,2,5H2,1H3,(H2,15,21,22).
What are the key properties of 3-(6-oxopurin-2-yl)-4-propoxybenzenesulfonamide?
3-(6-oxopurin-2-yl)-4-propoxybenzenesulfonamide has a molecular weight of 347.36 g/mol, XLogP of 0.29, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-oxopurin-2-yl)-4-propoxybenzenesulfonamide is sourced from PubChem (CID 19981359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).