N-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]-1,3-benzothiazole-5-sulfonamide

C22H20N6O4S2 — CID 142577822

IUPACN-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]-1,3-benzothiazole-5-sulfonamide
SMILESCCn1cnc2c1c(=O)[nH]c(=O)n2Cc1ccc(CNS(=O)(=O)c2ccc3scnc3c2)cc1
InChIInChI=1S/C22H20N6O4S2/c1-2-27-12-23-20-19(27)21(29)26-22(30)28(20)11-15-5-3-14(4-6-15)10-25-34(31,32)16-7-8-18-17(9-16)24-13-33-18/h3-9,12-13,25H,2,10-11H2,1H3,(H,26,29,30)
InChIKeyIWBRTUISUKBJFT-UHFFFAOYSA-N
MW496.57 g/mol
LogP2.04
Rot. Bonds7

About N-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]-1,3-benzothiazole-5-sulfonamide

N-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]-1,3-benzothiazole-5-sulfonamide (PubChem CID 142577822) has the molecular formula C22H20N6O4S2 and a molecular weight of 496.57 g/mol. Its IUPAC name is N-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]-1,3-benzothiazole-5-sulfonamide.

Molecular Properties

Compound NameN-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]-1,3-benzothiazole-5-sulfonamide
PubChem CID142577822
Molecular FormulaC22H20N6O4S2
Molecular Weight496.57 g/mol
Exact Mass496.10
IUPAC NameN-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]-1,3-benzothiazole-5-sulfonamide
SMILESCCn1cnc2c1c(=O)[nH]c(=O)n2Cc1ccc(CNS(=O)(=O)c2ccc3scnc3c2)cc1
InChIInChI=1S/C22H20N6O4S2/c1-2-27-12-23-20-19(27)21(29)26-22(30)28(20)11-15-5-3-14(4-6-15)10-25-34(31,32)16-7-8-18-17(9-16)24-13-33-18/h3-9,12-13,25H,2,10-11H2,1H3,(H,26,29,30)
InChIKeyIWBRTUISUKBJFT-UHFFFAOYSA-N
XLogP2.04
TPSA131.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.57
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]-1,3-benzothiazole-5-sulfonamide with MolForge

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Related Compounds

N-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]-4-phenylbenzenesulfonamide
CID 142577823
N-[3-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methylsulfamoyl]phenyl]acetamide
CID 142577864
2-ethyl-N-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]-1-methylimidazole-4-sulfonamide
CID 155356344
1-cyclopentyl-N-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]methanesulfonamide
CID 142577868
N-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]-2-methyl-5-(1,2-oxazol-5-yl)benzenesulfonamide
CID 142577883
3-[[4-[[(4-aminophenyl)sulfanylamino]methyl]phenyl]methyl]-7-ethylpurine-2,6-dione
CID 155356453
N-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]-1-propylpyrazole-4-carboxamide
CID 142577814
7-ethyl-3-[[4-[[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfanylamino]methyl]phenyl]methyl]purine-2,6-dione
CID 155356450
3-[[4-[[(4-cyclohexyloxyphenyl)sulfanylamino]methyl]phenyl]methyl]-7-ethylpurine-2,6-dione
CID 155356459
N-(2-oxo-1H-quinolin-5-yl)-1,3-benzothiazole-5-sulfonamide
CID 167979237
3-benzyl-1-[(4-tert-butylphenyl)methyl]-7-ethylpurine-2,6-dione
CID 3442382
CID 70394706
CID 70394706

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]-1,3-benzothiazole-5-sulfonamide?
The IUPAC name of N-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]-1,3-benzothiazole-5-sulfonamide (CID 142577822) is N-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]-1,3-benzothiazole-5-sulfonamide.
What is the SMILES notation for N-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]-1,3-benzothiazole-5-sulfonamide?
The canonical SMILES for N-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]-1,3-benzothiazole-5-sulfonamide is CCn1cnc2c1c(=O)[nH]c(=O)n2Cc1ccc(CNS(=O)(=O)c2ccc3scnc3c2)cc1.
What is the InChIKey of N-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]-1,3-benzothiazole-5-sulfonamide?
The InChIKey is IWBRTUISUKBJFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O4S2/c1-2-27-12-23-20-19(27)21(29)26-22(30)28(20)11-15-5-3-14(4-6-15)10-25-34(31,32)16-7-8-18-17(9-16)24-13-33-18/h3-9,12-13,25H,2,10-11H2,1H3,(H,26,29,30).
What are the key properties of N-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]-1,3-benzothiazole-5-sulfonamide?
N-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]-1,3-benzothiazole-5-sulfonamide has a molecular weight of 496.57 g/mol, XLogP of 2.04, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]-1,3-benzothiazole-5-sulfonamide is sourced from PubChem (CID 142577822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).