N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide

C23H18N6O4S2 — CID 2158375

IUPACN-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
SMILESCc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cc4c(=O)n5ccccc5nc4s3)cc2)nc(C)n1
InChIInChI=1S/C23H18N6O4S2/c1-13-11-19(25-14(2)24-13)28-35(32,33)16-8-6-15(7-9-16)26-21(30)18-12-17-22(34-18)27-20-5-3-4-10-29(20)23(17)31/h3-12H,1-2H3,(H,26,30)(H,24,25,28)
InChIKeyYFJDBADPDZAJDI-UHFFFAOYSA-N
MW506.57 g/mol
LogP3.37
Rot. Bonds5

About N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide

N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide (PubChem CID 2158375) has the molecular formula C23H18N6O4S2 and a molecular weight of 506.57 g/mol. Its IUPAC name is N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide.

Molecular Properties

Compound NameN-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
PubChem CID2158375
Molecular FormulaC23H18N6O4S2
Molecular Weight506.57 g/mol
Exact Mass506.08
IUPAC NameN-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
SMILESCc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cc4c(=O)n5ccccc5nc4s3)cc2)nc(C)n1
InChIInChI=1S/C23H18N6O4S2/c1-13-11-19(25-14(2)24-13)28-35(32,33)16-8-6-15(7-9-16)26-21(30)18-12-17-22(34-18)27-20-5-3-4-10-29(20)23(17)31/h3-12H,1-2H3,(H,26,30)(H,24,25,28)
InChIKeyYFJDBADPDZAJDI-UHFFFAOYSA-N
XLogP3.37
TPSA135.42 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.57
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide?
The IUPAC name of N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide (CID 2158375) is N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide.
What is the SMILES notation for N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide?
The canonical SMILES for N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide is Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cc4c(=O)n5ccccc5nc4s3)cc2)nc(C)n1.
What is the InChIKey of N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide?
The InChIKey is YFJDBADPDZAJDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N6O4S2/c1-13-11-19(25-14(2)24-13)28-35(32,33)16-8-6-15(7-9-16)26-21(30)18-12-17-22(34-18)27-20-5-3-4-10-29(20)23(17)31/h3-12H,1-2H3,(H,26,30)(H,24,25,28).
What are the key properties of N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide?
N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide has a molecular weight of 506.57 g/mol, XLogP of 3.37, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide is sourced from PubChem (CID 2158375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).