4-[[8-[(1,1-dioxothian-4-yl)amino]-1,3-diethyl-2,6-dioxopurin-7-yl]methyl]benzenesulfonamide

C21H28N6O6S2 — CID 11685090

IUPAC4-[[8-[(1,1-dioxothian-4-yl)amino]-1,3-diethyl-2,6-dioxopurin-7-yl]methyl]benzenesulfonamide
SMILESCCn1c(=O)c2c(nc(NC3CCS(=O)(=O)CC3)n2Cc2ccc(S(N)(=O)=O)cc2)n(CC)c1=O
InChIInChI=1S/C21H28N6O6S2/c1-3-25-18-17(19(28)26(4-2)21(25)29)27(13-14-5-7-16(8-6-14)35(22,32)33)20(24-18)23-15-9-11-34(30,31)12-10-15/h5-8,15H,3-4,9-13H2,1-2H3,(H,23,24)(H2,22,32,33)
InChIKeyLUKPRESOAFIJRQ-UHFFFAOYSA-N
MW524.63 g/mol
LogP0.08
Rot. Bonds7

About 4-[[8-[(1,1-dioxothian-4-yl)amino]-1,3-diethyl-2,6-dioxopurin-7-yl]methyl]benzenesulfonamide

4-[[8-[(1,1-dioxothian-4-yl)amino]-1,3-diethyl-2,6-dioxopurin-7-yl]methyl]benzenesulfonamide (PubChem CID 11685090) has the molecular formula C21H28N6O6S2 and a molecular weight of 524.63 g/mol. Its IUPAC name is 4-[[8-[(1,1-dioxothian-4-yl)amino]-1,3-diethyl-2,6-dioxopurin-7-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[[8-[(1,1-dioxothian-4-yl)amino]-1,3-diethyl-2,6-dioxopurin-7-yl]methyl]benzenesulfonamide
PubChem CID11685090
Molecular FormulaC21H28N6O6S2
Molecular Weight524.63 g/mol
Exact Mass524.15
IUPAC Name4-[[8-[(1,1-dioxothian-4-yl)amino]-1,3-diethyl-2,6-dioxopurin-7-yl]methyl]benzenesulfonamide
SMILESCCn1c(=O)c2c(nc(NC3CCS(=O)(=O)CC3)n2Cc2ccc(S(N)(=O)=O)cc2)n(CC)c1=O
InChIInChI=1S/C21H28N6O6S2/c1-3-25-18-17(19(28)26(4-2)21(25)29)27(13-14-5-7-16(8-6-14)35(22,32)33)20(24-18)23-15-9-11-34(30,31)12-10-15/h5-8,15H,3-4,9-13H2,1-2H3,(H,23,24)(H2,22,32,33)
InChIKeyLUKPRESOAFIJRQ-UHFFFAOYSA-N
XLogP0.08
TPSA168.15 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.63
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 4-[[8-[(1,1-dioxothian-4-yl)amino]-1,3-diethyl-2,6-dioxopurin-7-yl]methyl]benzenesulfonamide?
The IUPAC name of 4-[[8-[(1,1-dioxothian-4-yl)amino]-1,3-diethyl-2,6-dioxopurin-7-yl]methyl]benzenesulfonamide (CID 11685090) is 4-[[8-[(1,1-dioxothian-4-yl)amino]-1,3-diethyl-2,6-dioxopurin-7-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 4-[[8-[(1,1-dioxothian-4-yl)amino]-1,3-diethyl-2,6-dioxopurin-7-yl]methyl]benzenesulfonamide?
The canonical SMILES for 4-[[8-[(1,1-dioxothian-4-yl)amino]-1,3-diethyl-2,6-dioxopurin-7-yl]methyl]benzenesulfonamide is CCn1c(=O)c2c(nc(NC3CCS(=O)(=O)CC3)n2Cc2ccc(S(N)(=O)=O)cc2)n(CC)c1=O.
What is the InChIKey of 4-[[8-[(1,1-dioxothian-4-yl)amino]-1,3-diethyl-2,6-dioxopurin-7-yl]methyl]benzenesulfonamide?
The InChIKey is LUKPRESOAFIJRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O6S2/c1-3-25-18-17(19(28)26(4-2)21(25)29)27(13-14-5-7-16(8-6-14)35(22,32)33)20(24-18)23-15-9-11-34(30,31)12-10-15/h5-8,15H,3-4,9-13H2,1-2H3,(H,23,24)(H2,22,32,33).
What are the key properties of 4-[[8-[(1,1-dioxothian-4-yl)amino]-1,3-diethyl-2,6-dioxopurin-7-yl]methyl]benzenesulfonamide?
4-[[8-[(1,1-dioxothian-4-yl)amino]-1,3-diethyl-2,6-dioxopurin-7-yl]methyl]benzenesulfonamide has a molecular weight of 524.63 g/mol, XLogP of 0.08, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[8-[(1,1-dioxothian-4-yl)amino]-1,3-diethyl-2,6-dioxopurin-7-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 11685090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).