N-[5-[(4-chlorophenyl)sulfamoyl]-2-methylphenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide

C22H21ClN6O5S — CID 4999081

IUPACN-[5-[(4-chlorophenyl)sulfamoyl]-2-methylphenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C22H21ClN6O5S/c1-13-4-9-16(35(33,34)26-15-7-5-14(23)6-8-15)10-17(13)25-18(30)11-29-12-24-20-19(29)21(31)28(3)22(32)27(20)2/h4-10,12,26H,11H2,1-3H3,(H,25,30)
InChIKeyUXZFYDUPSKTTTC-UHFFFAOYSA-N
MW516.97 g/mol
LogP1.84
Rot. Bonds6

About N-[5-[(4-chlorophenyl)sulfamoyl]-2-methylphenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide

N-[5-[(4-chlorophenyl)sulfamoyl]-2-methylphenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide (PubChem CID 4999081) has the molecular formula C22H21ClN6O5S and a molecular weight of 516.97 g/mol. Its IUPAC name is N-[5-[(4-chlorophenyl)sulfamoyl]-2-methylphenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide.

Molecular Properties

Compound NameN-[5-[(4-chlorophenyl)sulfamoyl]-2-methylphenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
PubChem CID4999081
Molecular FormulaC22H21ClN6O5S
Molecular Weight516.97 g/mol
Exact Mass516.10
IUPAC NameN-[5-[(4-chlorophenyl)sulfamoyl]-2-methylphenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C22H21ClN6O5S/c1-13-4-9-16(35(33,34)26-15-7-5-14(23)6-8-15)10-17(13)25-18(30)11-29-12-24-20-19(29)21(31)28(3)22(32)27(20)2/h4-10,12,26H,11H2,1-3H3,(H,25,30)
InChIKeyUXZFYDUPSKTTTC-UHFFFAOYSA-N
XLogP1.84
TPSA137.09 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.97
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[5-[(4-chlorophenyl)sulfamoyl]-2-methylphenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide with MolForge

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Related Compounds

Psb603
CID 44185871
Psb-0788
CID 44186581
N-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide
CID 134163707
8-(4-(4-(4-Chlorophenyl)piperazine-1-sulfonyl)phenyl)-1-ethyl-3,7-dihydropurine-2,6-dione
CID 44185870
8-(4-(4-(4-Chlorophenyl)piperazine-1-sulfonyl)phenyl)-1-prop-2-ynyl-3,7-dihydropurine-2,6-dione
CID 44185872
8-(4-(4-(4-chlorobenzyl)piperazin-1-ylsulfonyl)phenyl)-1-ethyl-1H-purine-2,6(3H,7H)-dione
CID 44186580
8-(4-(4-(3-Chlorobenzyl)piperazine-1-sulfonyl)phenyl)-1-ethyl-3,7-dihydropurine-2,6-dione
CID 44186582
8-(4-(4-(3-Chlorobenzyl)piperazine-1-sulfonyl)phenyl)-1-propyl-3,7-dihydropurine-2,6-dione
CID 44186622
8-[4-[4-(2-Chlorophenyl)piperazin-1-yl]sulfonylphenyl]-1-propyl-3,7-dihydropurine-2,6-dione
CID 155514957
8-[4-[4-(2-Methylphenyl)piperazin-1-yl]sulfonylphenyl]-1-propyl-3,7-dihydropurine-2,6-dione
CID 155516277
8-[4-[4-(3-Chlorophenyl)piperazin-1-yl]sulfonylphenyl]-1-propyl-3,7-dihydropurine-2,6-dione
CID 155528136
N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 4999083

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-chlorophenyl)sulfamoyl]-2-methylphenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?
The IUPAC name of N-[5-[(4-chlorophenyl)sulfamoyl]-2-methylphenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide (CID 4999081) is N-[5-[(4-chlorophenyl)sulfamoyl]-2-methylphenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide.
What is the SMILES notation for N-[5-[(4-chlorophenyl)sulfamoyl]-2-methylphenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?
The canonical SMILES for N-[5-[(4-chlorophenyl)sulfamoyl]-2-methylphenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide is Cc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of N-[5-[(4-chlorophenyl)sulfamoyl]-2-methylphenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?
The InChIKey is UXZFYDUPSKTTTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN6O5S/c1-13-4-9-16(35(33,34)26-15-7-5-14(23)6-8-15)10-17(13)25-18(30)11-29-12-24-20-19(29)21(31)28(3)22(32)27(20)2/h4-10,12,26H,11H2,1-3H3,(H,25,30).
What are the key properties of N-[5-[(4-chlorophenyl)sulfamoyl]-2-methylphenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?
N-[5-[(4-chlorophenyl)sulfamoyl]-2-methylphenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide has a molecular weight of 516.97 g/mol, XLogP of 1.84, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-chlorophenyl)sulfamoyl]-2-methylphenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide is sourced from PubChem (CID 4999081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).