N-[9-(4-methylphenyl)sulfonyl-6-oxo-1H-purin-2-yl]acetamide

C14H13N5O4S — CID 136711713

IUPACN-[9-(4-methylphenyl)sulfonyl-6-oxo-1H-purin-2-yl]acetamide
SMILESCC(=O)Nc1nc2c(ncn2S(=O)(=O)c2ccc(C)cc2)c(=O)[nH]1
InChIInChI=1S/C14H13N5O4S/c1-8-3-5-10(6-4-8)24(22,23)19-7-15-11-12(19)17-14(16-9(2)20)18-13(11)21/h3-7H,1-2H3,(H2,16,17,18,20,21)
InChIKeyIFLMQJWCSACTAE-UHFFFAOYSA-N
MW347.36 g/mol
LogP0.62
Rot. Bonds3

About N-[9-(4-methylphenyl)sulfonyl-6-oxo-1H-purin-2-yl]acetamide

N-[9-(4-methylphenyl)sulfonyl-6-oxo-1H-purin-2-yl]acetamide (PubChem CID 136711713) has the molecular formula C14H13N5O4S and a molecular weight of 347.36 g/mol. Its IUPAC name is N-[9-(4-methylphenyl)sulfonyl-6-oxo-1H-purin-2-yl]acetamide.

Molecular Properties

Compound NameN-[9-(4-methylphenyl)sulfonyl-6-oxo-1H-purin-2-yl]acetamide
PubChem CID136711713
Molecular FormulaC14H13N5O4S
Molecular Weight347.36 g/mol
Exact Mass347.07
IUPAC NameN-[9-(4-methylphenyl)sulfonyl-6-oxo-1H-purin-2-yl]acetamide
SMILESCC(=O)Nc1nc2c(ncn2S(=O)(=O)c2ccc(C)cc2)c(=O)[nH]1
InChIInChI=1S/C14H13N5O4S/c1-8-3-5-10(6-4-8)24(22,23)19-7-15-11-12(19)17-14(16-9(2)20)18-13(11)21/h3-7H,1-2H3,(H2,16,17,18,20,21)
InChIKeyIFLMQJWCSACTAE-UHFFFAOYSA-N
XLogP0.62
TPSA126.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.36
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[9-(2-chloroethoxymethyl)-6-oxo-1H-purin-2-yl]acetamide
CID 156597245
[(2S,6R)-6-[6-oxo-2-[(2-phenoxyacetyl)amino]-1H-purin-9-yl]morpholin-2-yl]methyl 4-methylbenzenesulfonate
CID 136610380
2,2-dimethyl-N-[7-(4-methylphenyl)sulfonyl-4-oxo-5,6-dihydro-3H-pyrrolo[2,3-d]pyrimidin-2-yl]propanamide
CID 135493557
N,N-dimethyl-N'-[7-(4-methylphenyl)sulfonyl-6-oxo-1H-purin-2-yl]methanimidamide
CID 136711710
N-[9-[(2R,3R,5S)-5-(aminomethyl)-3-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;4-methylbenzenesulfonic acid
CID 174057517
ethyl 2-[[(2S)-4-(2-acetamido-6-oxo-1H-purin-9-yl)-2-aminobutanoyl]amino]acetate
CID 135461884
N-[6-oxo-9-[2-(oxolan-2-yl)ethoxymethyl]-1H-purin-2-yl]acetamide
CID 136805600
N-[4-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]phenyl]acetamide
CID 117074121
N-[9-[(4R,6R,6aR)-6-(hydroxymethyl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaborol-4-yl]-6-oxo-1H-purin-2-yl]acetamide
CID 176801405
2-(2-methylpropanoylamino)-6-oxo-N,N-diphenyl-1H-purine-9-carboxamide
CID 155045334
2-amino-9-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]-1H-purin-6-one
CID 139726526
N-[4-[4-[3-[(4-methylphenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]piperidin-1-yl]sulfonylphenyl]acetamide
CID 135417769

Frequently Asked Questions

What is the IUPAC name of N-[9-(4-methylphenyl)sulfonyl-6-oxo-1H-purin-2-yl]acetamide?
The IUPAC name of N-[9-(4-methylphenyl)sulfonyl-6-oxo-1H-purin-2-yl]acetamide (CID 136711713) is N-[9-(4-methylphenyl)sulfonyl-6-oxo-1H-purin-2-yl]acetamide.
What is the SMILES notation for N-[9-(4-methylphenyl)sulfonyl-6-oxo-1H-purin-2-yl]acetamide?
The canonical SMILES for N-[9-(4-methylphenyl)sulfonyl-6-oxo-1H-purin-2-yl]acetamide is CC(=O)Nc1nc2c(ncn2S(=O)(=O)c2ccc(C)cc2)c(=O)[nH]1.
What is the InChIKey of N-[9-(4-methylphenyl)sulfonyl-6-oxo-1H-purin-2-yl]acetamide?
The InChIKey is IFLMQJWCSACTAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O4S/c1-8-3-5-10(6-4-8)24(22,23)19-7-15-11-12(19)17-14(16-9(2)20)18-13(11)21/h3-7H,1-2H3,(H2,16,17,18,20,21).
What are the key properties of N-[9-(4-methylphenyl)sulfonyl-6-oxo-1H-purin-2-yl]acetamide?
N-[9-(4-methylphenyl)sulfonyl-6-oxo-1H-purin-2-yl]acetamide has a molecular weight of 347.36 g/mol, XLogP of 0.62, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-(4-methylphenyl)sulfonyl-6-oxo-1H-purin-2-yl]acetamide is sourced from PubChem (CID 136711713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).