N-[4-(acetylsulfamoyl)phenyl]-2-(2-oxo-6-phenyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)acetamide

C23H20N6O5S2 — CID 16859267

IUPACN-[4-(acetylsulfamoyl)phenyl]-2-(2-oxo-6-phenyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)acetamide
SMILESCC(=O)NS(=O)(=O)c1ccc(NC(=O)CC2CSc3nc4c(cnn4-c4ccccc4)c(=O)n32)cc1
InChIInChI=1S/C23H20N6O5S2/c1-14(30)27-36(33,34)18-9-7-15(8-10-18)25-20(31)11-17-13-35-23-26-21-19(22(32)28(17)23)12-24-29(21)16-5-3-2-4-6-16/h2-10,12,17H,11,13H2,1H3,(H,25,31)(H,27,30)
InChIKeyLUNLBFFYRFPSFX-UHFFFAOYSA-N
MW524.58 g/mol
LogP2.08
Rot. Bonds6

About N-[4-(acetylsulfamoyl)phenyl]-2-(2-oxo-6-phenyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)acetamide

N-[4-(acetylsulfamoyl)phenyl]-2-(2-oxo-6-phenyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)acetamide (PubChem CID 16859267) has the molecular formula C23H20N6O5S2 and a molecular weight of 524.58 g/mol. Its IUPAC name is N-[4-(acetylsulfamoyl)phenyl]-2-(2-oxo-6-phenyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)acetamide.

Molecular Properties

Compound NameN-[4-(acetylsulfamoyl)phenyl]-2-(2-oxo-6-phenyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)acetamide
PubChem CID16859267
Molecular FormulaC23H20N6O5S2
Molecular Weight524.58 g/mol
Exact Mass524.09
IUPAC NameN-[4-(acetylsulfamoyl)phenyl]-2-(2-oxo-6-phenyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)acetamide
SMILESCC(=O)NS(=O)(=O)c1ccc(NC(=O)CC2CSc3nc4c(cnn4-c4ccccc4)c(=O)n32)cc1
InChIInChI=1S/C23H20N6O5S2/c1-14(30)27-36(33,34)18-9-7-15(8-10-18)25-20(31)11-17-13-35-23-26-21-19(22(32)28(17)23)12-24-29(21)16-5-3-2-4-6-16/h2-10,12,17H,11,13H2,1H3,(H,25,31)(H,27,30)
InChIKeyLUNLBFFYRFPSFX-UHFFFAOYSA-N
XLogP2.08
TPSA145.05 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.58
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-[4-(acetylsulfamoyl)phenyl]-2-(2-oxo-6-phenyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)acetamide with MolForge

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Related Compounds

butyl 4-[[2-(2-oxo-6-phenyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)acetyl]amino]benzoate
CID 16859198
N-(4-anilinophenyl)-2-[6-(3-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide
CID 16859942
N-(4-anilinophenyl)-2-[6-(3,4-dimethylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide
CID 16860615
N-(4-chloro-3-nitrophenyl)-2-(2-oxo-6-phenyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)acetamide
CID 16859255
2-[(12R)-2-oxo-6-phenyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetic acid
CID 51696050
methyl 2-[[2-(2-oxo-6-phenyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)acetyl]amino]benzoate
CID 16859197
N-(2,5-dimethylphenyl)-2-(2-oxo-6-phenyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)acetamide
CID 16859212
2-[6-(4-methylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-naphthalen-1-ylacetamide
CID 16861001
methyl 4-[[2-[6-(4-fluorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetyl]amino]benzoate
CID 16860316
4-[[2-[6-(4-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetyl]amino]benzamide
CID 16860164
N-(3-methylbutyl)-2-[(12S)-2-oxo-6-phenyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide
CID 42476864
N-cyclohexyl-2-(2-oxo-6-phenyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)acetamide
CID 16859136

Frequently Asked Questions

What is the IUPAC name of N-[4-(acetylsulfamoyl)phenyl]-2-(2-oxo-6-phenyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)acetamide?
The IUPAC name of N-[4-(acetylsulfamoyl)phenyl]-2-(2-oxo-6-phenyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)acetamide (CID 16859267) is N-[4-(acetylsulfamoyl)phenyl]-2-(2-oxo-6-phenyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)acetamide.
What is the SMILES notation for N-[4-(acetylsulfamoyl)phenyl]-2-(2-oxo-6-phenyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)acetamide?
The canonical SMILES for N-[4-(acetylsulfamoyl)phenyl]-2-(2-oxo-6-phenyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)acetamide is CC(=O)NS(=O)(=O)c1ccc(NC(=O)CC2CSc3nc4c(cnn4-c4ccccc4)c(=O)n32)cc1.
What is the InChIKey of N-[4-(acetylsulfamoyl)phenyl]-2-(2-oxo-6-phenyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)acetamide?
The InChIKey is LUNLBFFYRFPSFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6O5S2/c1-14(30)27-36(33,34)18-9-7-15(8-10-18)25-20(31)11-17-13-35-23-26-21-19(22(32)28(17)23)12-24-29(21)16-5-3-2-4-6-16/h2-10,12,17H,11,13H2,1H3,(H,25,31)(H,27,30).
What are the key properties of N-[4-(acetylsulfamoyl)phenyl]-2-(2-oxo-6-phenyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)acetamide?
N-[4-(acetylsulfamoyl)phenyl]-2-(2-oxo-6-phenyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)acetamide has a molecular weight of 524.58 g/mol, XLogP of 2.08, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(acetylsulfamoyl)phenyl]-2-(2-oxo-6-phenyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)acetamide is sourced from PubChem (CID 16859267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).