N-[2-[8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-6-methylpurin-9-yl]ethyl]cyclopropanesulfonamide

C18H18IN5O4S2 — CID 70855621

IUPACN-[2-[8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-6-methylpurin-9-yl]ethyl]cyclopropanesulfonamide
SMILESCc1ncnc2c1nc(Sc1cc3c(cc1I)OCO3)n2CCNS(=O)(=O)C1CC1
InChIInChI=1S/C18H18IN5O4S2/c1-10-16-17(21-8-20-10)24(5-4-22-30(25,26)11-2-3-11)18(23-16)29-15-7-14-13(6-12(15)19)27-9-28-14/h6-8,11,22H,2-5,9H2,1H3
InChIKeyMZLUNOZPTXJMEI-UHFFFAOYSA-N
MW559.41 g/mol
LogP2.70
Rot. Bonds7

About N-[2-[8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-6-methylpurin-9-yl]ethyl]cyclopropanesulfonamide

N-[2-[8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-6-methylpurin-9-yl]ethyl]cyclopropanesulfonamide (PubChem CID 70855621) has the molecular formula C18H18IN5O4S2 and a molecular weight of 559.41 g/mol. Its IUPAC name is N-[2-[8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-6-methylpurin-9-yl]ethyl]cyclopropanesulfonamide.

Molecular Properties

Compound NameN-[2-[8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-6-methylpurin-9-yl]ethyl]cyclopropanesulfonamide
PubChem CID70855621
Molecular FormulaC18H18IN5O4S2
Molecular Weight559.41 g/mol
Exact Mass558.98
IUPAC NameN-[2-[8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-6-methylpurin-9-yl]ethyl]cyclopropanesulfonamide
SMILESCc1ncnc2c1nc(Sc1cc3c(cc1I)OCO3)n2CCNS(=O)(=O)C1CC1
InChIInChI=1S/C18H18IN5O4S2/c1-10-16-17(21-8-20-10)24(5-4-22-30(25,26)11-2-3-11)18(23-16)29-15-7-14-13(6-12(15)19)27-9-28-14/h6-8,11,22H,2-5,9H2,1H3
InChIKeyMZLUNOZPTXJMEI-UHFFFAOYSA-N
XLogP2.70
TPSA108.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.41
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[2-[8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-6-methylpurin-9-yl]ethyl]cyclopropanesulfonamide with MolForge

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Launch Full Analysis

Related Compounds

N-[3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propyl]cyclopropanesulfonamide
CID 66562784
N-[2-[6-amino-8-[[6-(1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]cyclopropanesulfonamide
CID 90073148
2-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]-N-tert-butylethanesulfonamide
CID 66562687
3-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propane-1-sulfonic acid
CID 91256640
N-[2-[6-amino-8-[(6-ethyl-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]ethyl]cyclopropanesulfonamide
CID 167039941
N-[3-[8-[(6-iodo-3-oxo-1,2-dihydroinden-5-yl)sulfanyl]-6-methylpurin-9-yl]propyl]ethanesulfonamide
CID 70855740
6-[3-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propylamino]hexyl-tert-butylcarbamic acid
CID 175285876
7-[2-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethylamino]-N-hydroxyheptanamide
CID 25070515
4-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]butanamide
CID 68653127
9-[2-(cyclopropylmethylamino)ethyl]-8-[(6-iodo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]purin-6-amine
CID 121353232
8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-9-pent-4-ynylpurin-6-amine
CID 11677337
8-[(6-iodo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]-9-[2-(3-methylbutylamino)ethyl]purin-6-amine
CID 121353238

Frequently Asked Questions

What is the IUPAC name of N-[2-[8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-6-methylpurin-9-yl]ethyl]cyclopropanesulfonamide?
The IUPAC name of N-[2-[8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-6-methylpurin-9-yl]ethyl]cyclopropanesulfonamide (CID 70855621) is N-[2-[8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-6-methylpurin-9-yl]ethyl]cyclopropanesulfonamide.
What is the SMILES notation for N-[2-[8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-6-methylpurin-9-yl]ethyl]cyclopropanesulfonamide?
The canonical SMILES for N-[2-[8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-6-methylpurin-9-yl]ethyl]cyclopropanesulfonamide is Cc1ncnc2c1nc(Sc1cc3c(cc1I)OCO3)n2CCNS(=O)(=O)C1CC1.
What is the InChIKey of N-[2-[8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-6-methylpurin-9-yl]ethyl]cyclopropanesulfonamide?
The InChIKey is MZLUNOZPTXJMEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18IN5O4S2/c1-10-16-17(21-8-20-10)24(5-4-22-30(25,26)11-2-3-11)18(23-16)29-15-7-14-13(6-12(15)19)27-9-28-14/h6-8,11,22H,2-5,9H2,1H3.
What are the key properties of N-[2-[8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-6-methylpurin-9-yl]ethyl]cyclopropanesulfonamide?
N-[2-[8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-6-methylpurin-9-yl]ethyl]cyclopropanesulfonamide has a molecular weight of 559.41 g/mol, XLogP of 2.70, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-6-methylpurin-9-yl]ethyl]cyclopropanesulfonamide is sourced from PubChem (CID 70855621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).