N-[2-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)ethyl]-4-methylbenzenesulfonamide

C16H19N5O4S — CID 91948075

IUPACN-[2-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)ethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCc2nc3c([nH]2)c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C16H19N5O4S/c1-10-4-6-11(7-5-10)26(24,25)17-9-8-12-18-13-14(19-12)20(2)16(23)21(3)15(13)22/h4-7,17H,8-9H2,1-3H3,(H,18,19)
InChIKeyIOJBFOIEWSTNIA-UHFFFAOYSA-N
MW377.43 g/mol
LogP-0.21
Rot. Bonds5

About N-[2-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)ethyl]-4-methylbenzenesulfonamide

N-[2-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)ethyl]-4-methylbenzenesulfonamide (PubChem CID 91948075) has the molecular formula C16H19N5O4S and a molecular weight of 377.43 g/mol. Its IUPAC name is N-[2-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)ethyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)ethyl]-4-methylbenzenesulfonamide
PubChem CID91948075
Molecular FormulaC16H19N5O4S
Molecular Weight377.43 g/mol
Exact Mass377.12
IUPAC NameN-[2-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)ethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCc2nc3c([nH]2)c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C16H19N5O4S/c1-10-4-6-11(7-5-10)26(24,25)17-9-8-12-18-13-14(19-12)20(2)16(23)21(3)15(13)22/h4-7,17H,8-9H2,1-3H3,(H,18,19)
InChIKeyIOJBFOIEWSTNIA-UHFFFAOYSA-N
XLogP-0.21
TPSA118.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.43
LogP ≤ 5-0.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)propyl]-4-ethylbenzenesulfonamide
CID 91948094
N-[3-(dimethylamino)propyl]-4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)benzenesulfonamide
CID 110171679
4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-N-(2-pyridin-4-ylethyl)benzenesulfonamide
CID 68894583
N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-methylbenzenesulfonamide
CID 110717184
3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)-N-(4-methyl-1,3-thiazol-2-yl)propanamide
CID 91949737
3-(1,3-benzodioxol-5-yl)-N-[2-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)ethyl]propanamide
CID 91948014
1,3-dimethyl-8-(3-methylbut-2-enyl)-7H-purine-2,6-dione
CID 118982062
4-methyl-N-[2-[2-(methylamino)-1,3-thiazol-4-yl]ethyl]benzenesulfonamide
CID 110397943
4-methyl-N-[10-[(4-methylphenyl)sulfonylamino]decyl]benzenesulfonamide
CID 12715316
N-[3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)propyl]-1-methylsulfonylpyrrolidine-2-carboxamide
CID 91948089
1,3-dimethyl-8-[(4-phenylpiperazin-1-ium-1-yl)methyl]-7H-purine-2,6-dione
CID 6965340
4-methyl-N-[2-(1,2,4-triazol-1-yl)ethyl]benzenesulfonamide
CID 15668303

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)ethyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[2-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)ethyl]-4-methylbenzenesulfonamide (CID 91948075) is N-[2-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)ethyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)ethyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[2-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)ethyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCCc2nc3c([nH]2)c(=O)n(C)c(=O)n3C)cc1.
What is the InChIKey of N-[2-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)ethyl]-4-methylbenzenesulfonamide?
The InChIKey is IOJBFOIEWSTNIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O4S/c1-10-4-6-11(7-5-10)26(24,25)17-9-8-12-18-13-14(19-12)20(2)16(23)21(3)15(13)22/h4-7,17H,8-9H2,1-3H3,(H,18,19).
What are the key properties of N-[2-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)ethyl]-4-methylbenzenesulfonamide?
N-[2-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)ethyl]-4-methylbenzenesulfonamide has a molecular weight of 377.43 g/mol, XLogP of -0.21, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)ethyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 91948075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).