2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-sulfamoylphenyl)acetamide

C23H19ClN4O4S2 — CID 25038601

IUPAC2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-sulfamoylphenyl)acetamide
SMILESCc1c(Cl)cccc1-n1c(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nc2ccccc2c1=O
InChIInChI=1S/C23H19ClN4O4S2/c1-14-18(24)6-4-8-20(14)28-22(30)17-5-2-3-7-19(17)27-23(28)33-13-21(29)26-15-9-11-16(12-10-15)34(25,31)32/h2-12H,13H2,1H3,(H,26,29)(H2,25,31,32)
InChIKeyMAMAZOJRLHAHQD-UHFFFAOYSA-N
MW515.02 g/mol
LogP3.73
Rot. Bonds6

About 2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-sulfamoylphenyl)acetamide

2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-sulfamoylphenyl)acetamide (PubChem CID 25038601) has the molecular formula C23H19ClN4O4S2 and a molecular weight of 515.02 g/mol. Its IUPAC name is 2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-sulfamoylphenyl)acetamide.

Molecular Properties

Compound Name2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-sulfamoylphenyl)acetamide
PubChem CID25038601
Molecular FormulaC23H19ClN4O4S2
Molecular Weight515.02 g/mol
Exact Mass514.05
IUPAC Name2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-sulfamoylphenyl)acetamide
SMILESCc1c(Cl)cccc1-n1c(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nc2ccccc2c1=O
InChIInChI=1S/C23H19ClN4O4S2/c1-14-18(24)6-4-8-20(14)28-22(30)17-5-2-3-7-19(17)27-23(28)33-13-21(29)26-15-9-11-16(12-10-15)34(25,31)32/h2-12H,13H2,1H3,(H,26,29)(H2,25,31,32)
InChIKeyMAMAZOJRLHAHQD-UHFFFAOYSA-N
XLogP3.73
TPSA124.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.02
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-ethylphenyl)acetamide
CID 4268068
2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[4-(dimethylamino)phenyl]acetamide
CID 23995737
2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3,4-difluorophenyl)acetamide
CID 23960163
2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,6-dimethylphenyl)acetamide
CID 16532701
2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-ethylphenyl)acetamide
CID 16532628
2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 16532631
2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,4,6-trichlorophenyl)acetamide
CID 23994674
2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 16532634
2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-sulfamoylphenyl)acetamide
CID 4842171
2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,5-dimethylpyrazol-3-yl)acetamide
CID 24570059
N-butyl-2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 8911153
N-(2,6-dichlorophenyl)-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 23961826

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-sulfamoylphenyl)acetamide?
The IUPAC name of 2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-sulfamoylphenyl)acetamide (CID 25038601) is 2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-sulfamoylphenyl)acetamide.
What is the SMILES notation for 2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-sulfamoylphenyl)acetamide?
The canonical SMILES for 2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-sulfamoylphenyl)acetamide is Cc1c(Cl)cccc1-n1c(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nc2ccccc2c1=O.
What is the InChIKey of 2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-sulfamoylphenyl)acetamide?
The InChIKey is MAMAZOJRLHAHQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN4O4S2/c1-14-18(24)6-4-8-20(14)28-22(30)17-5-2-3-7-19(17)27-23(28)33-13-21(29)26-15-9-11-16(12-10-15)34(25,31)32/h2-12H,13H2,1H3,(H,26,29)(H2,25,31,32).
What are the key properties of 2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-sulfamoylphenyl)acetamide?
2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-sulfamoylphenyl)acetamide has a molecular weight of 515.02 g/mol, XLogP of 3.73, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-sulfamoylphenyl)acetamide is sourced from PubChem (CID 25038601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).