N-[3-[8-[(6-iodo-3-oxo-1,2-dihydroinden-5-yl)sulfanyl]-6-methylpurin-9-yl]propyl]ethanesulfonamide

C20H22IN5O3S2 — CID 70855740

IUPACN-[3-[8-[(6-iodo-3-oxo-1,2-dihydroinden-5-yl)sulfanyl]-6-methylpurin-9-yl]propyl]ethanesulfonamide
SMILESCCS(=O)(=O)NCCCn1c(Sc2cc3c(cc2I)CCC3=O)nc2c(C)ncnc21
InChIInChI=1S/C20H22IN5O3S2/c1-3-31(28,29)24-7-4-8-26-19-18(12(2)22-11-23-19)25-20(26)30-17-10-14-13(9-15(17)21)5-6-16(14)27/h9-11,24H,3-8H2,1-2H3
InChIKeyANXMITJEAYJXEV-UHFFFAOYSA-N
MW571.47 g/mol
LogP3.35
Rot. Bonds8

About N-[3-[8-[(6-iodo-3-oxo-1,2-dihydroinden-5-yl)sulfanyl]-6-methylpurin-9-yl]propyl]ethanesulfonamide

N-[3-[8-[(6-iodo-3-oxo-1,2-dihydroinden-5-yl)sulfanyl]-6-methylpurin-9-yl]propyl]ethanesulfonamide (PubChem CID 70855740) has the molecular formula C20H22IN5O3S2 and a molecular weight of 571.47 g/mol. Its IUPAC name is N-[3-[8-[(6-iodo-3-oxo-1,2-dihydroinden-5-yl)sulfanyl]-6-methylpurin-9-yl]propyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[3-[8-[(6-iodo-3-oxo-1,2-dihydroinden-5-yl)sulfanyl]-6-methylpurin-9-yl]propyl]ethanesulfonamide
PubChem CID70855740
Molecular FormulaC20H22IN5O3S2
Molecular Weight571.47 g/mol
Exact Mass571.02
IUPAC NameN-[3-[8-[(6-iodo-3-oxo-1,2-dihydroinden-5-yl)sulfanyl]-6-methylpurin-9-yl]propyl]ethanesulfonamide
SMILESCCS(=O)(=O)NCCCn1c(Sc2cc3c(cc2I)CCC3=O)nc2c(C)ncnc21
InChIInChI=1S/C20H22IN5O3S2/c1-3-31(28,29)24-7-4-8-26-19-18(12(2)22-11-23-19)25-20(26)30-17-10-14-13(9-15(17)21)5-6-16(14)27/h9-11,24H,3-8H2,1-2H3
InChIKeyANXMITJEAYJXEV-UHFFFAOYSA-N
XLogP3.35
TPSA106.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.47
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[8-[(6-iodo-3-oxo-1,2-dihydroinden-5-yl)sulfanyl]-6-methylpurin-9-yl]propyl]ethanesulfonamide?
The IUPAC name of N-[3-[8-[(6-iodo-3-oxo-1,2-dihydroinden-5-yl)sulfanyl]-6-methylpurin-9-yl]propyl]ethanesulfonamide (CID 70855740) is N-[3-[8-[(6-iodo-3-oxo-1,2-dihydroinden-5-yl)sulfanyl]-6-methylpurin-9-yl]propyl]ethanesulfonamide.
What is the SMILES notation for N-[3-[8-[(6-iodo-3-oxo-1,2-dihydroinden-5-yl)sulfanyl]-6-methylpurin-9-yl]propyl]ethanesulfonamide?
The canonical SMILES for N-[3-[8-[(6-iodo-3-oxo-1,2-dihydroinden-5-yl)sulfanyl]-6-methylpurin-9-yl]propyl]ethanesulfonamide is CCS(=O)(=O)NCCCn1c(Sc2cc3c(cc2I)CCC3=O)nc2c(C)ncnc21.
What is the InChIKey of N-[3-[8-[(6-iodo-3-oxo-1,2-dihydroinden-5-yl)sulfanyl]-6-methylpurin-9-yl]propyl]ethanesulfonamide?
The InChIKey is ANXMITJEAYJXEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22IN5O3S2/c1-3-31(28,29)24-7-4-8-26-19-18(12(2)22-11-23-19)25-20(26)30-17-10-14-13(9-15(17)21)5-6-16(14)27/h9-11,24H,3-8H2,1-2H3.
What are the key properties of N-[3-[8-[(6-iodo-3-oxo-1,2-dihydroinden-5-yl)sulfanyl]-6-methylpurin-9-yl]propyl]ethanesulfonamide?
N-[3-[8-[(6-iodo-3-oxo-1,2-dihydroinden-5-yl)sulfanyl]-6-methylpurin-9-yl]propyl]ethanesulfonamide has a molecular weight of 571.47 g/mol, XLogP of 3.35, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[8-[(6-iodo-3-oxo-1,2-dihydroinden-5-yl)sulfanyl]-6-methylpurin-9-yl]propyl]ethanesulfonamide is sourced from PubChem (CID 70855740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).