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

C18H23N5O4S — CID 91948094

IUPACN-[3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)propyl]-4-ethylbenzenesulfonamide
SMILESCCc1ccc(S(=O)(=O)NCCCc2nc3c([nH]2)c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C18H23N5O4S/c1-4-12-7-9-13(10-8-12)28(26,27)19-11-5-6-14-20-15-16(21-14)22(2)18(25)23(3)17(15)24/h7-10,19H,4-6,11H2,1-3H3,(H,20,21)
InChIKeyIGWAEWCGNARTGL-UHFFFAOYSA-N
MW405.48 g/mol
LogP0.43
Rot. Bonds7

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

N-[3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)propyl]-4-ethylbenzenesulfonamide (PubChem CID 91948094) has the molecular formula C18H23N5O4S and a molecular weight of 405.48 g/mol. Its IUPAC name is N-[3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)propyl]-4-ethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)propyl]-4-ethylbenzenesulfonamide
PubChem CID91948094
Molecular FormulaC18H23N5O4S
Molecular Weight405.48 g/mol
Exact Mass405.15
IUPAC NameN-[3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)propyl]-4-ethylbenzenesulfonamide
SMILESCCc1ccc(S(=O)(=O)NCCCc2nc3c([nH]2)c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C18H23N5O4S/c1-4-12-7-9-13(10-8-12)28(26,27)19-11-5-6-14-20-15-16(21-14)22(2)18(25)23(3)17(15)24/h7-10,19H,4-6,11H2,1-3H3,(H,20,21)
InChIKeyIGWAEWCGNARTGL-UHFFFAOYSA-N
XLogP0.43
TPSA118.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)ethyl]-4-methylbenzenesulfonamide
CID 91948075
N-[2-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)ethyl]butane-1-sulfonamide
CID 91948077
N-[3-(dimethylamino)propyl]-4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)benzenesulfonamide
CID 110171679
8-[2-(4-methoxyphenyl)ethyl]-1,3-dimethyl-7H-purine-2,6-dione
CID 158817113
N-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]-2,3-dihydro-1H-indene-5-sulfonamide
CID 91947888
4-ethyl-N-hexylbenzenesulfonamide
CID 19681236
N-(3-aminopropyl)-4-ethylbenzenesulfonamide
CID 28754062
N-[3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)propyl]-2-oxochromene-3-carboxamide
CID 91948144
N-[3-[4-(dimethylamino)phenyl]propyl]-4-ethylbenzenesulfonamide
CID 16890812
4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-N-(2-pyridin-4-ylethyl)benzenesulfonamide
CID 68894583
3-(1,3-benzodioxol-5-yl)-N-[2-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)ethyl]propanamide
CID 91948014
N-(2-aminoethyl)-4-ethylbenzenesulfonamide
CID 28753957

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)propyl]-4-ethylbenzenesulfonamide?
The IUPAC name of N-[3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)propyl]-4-ethylbenzenesulfonamide (CID 91948094) is N-[3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)propyl]-4-ethylbenzenesulfonamide.
What is the SMILES notation for N-[3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)propyl]-4-ethylbenzenesulfonamide?
The canonical SMILES for N-[3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)propyl]-4-ethylbenzenesulfonamide is CCc1ccc(S(=O)(=O)NCCCc2nc3c([nH]2)c(=O)n(C)c(=O)n3C)cc1.
What is the InChIKey of N-[3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)propyl]-4-ethylbenzenesulfonamide?
The InChIKey is IGWAEWCGNARTGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O4S/c1-4-12-7-9-13(10-8-12)28(26,27)19-11-5-6-14-20-15-16(21-14)22(2)18(25)23(3)17(15)24/h7-10,19H,4-6,11H2,1-3H3,(H,20,21).
What are the key properties of N-[3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)propyl]-4-ethylbenzenesulfonamide?
N-[3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)propyl]-4-ethylbenzenesulfonamide has a molecular weight of 405.48 g/mol, XLogP of 0.43, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)propyl]-4-ethylbenzenesulfonamide is sourced from PubChem (CID 91948094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).