4-[(7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-4-carbonyl)sulfamoyl]benzoic acid

C21H14N4O6S — CID 67718159

IUPAC4-[(7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-4-carbonyl)sulfamoyl]benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)NC(=O)c2cn3c4c([nH]c(=O)c3n2)-c2ccccc2C4)cc1
InChIInChI=1S/C21H14N4O6S/c26-19(24-32(30,31)13-7-5-11(6-8-13)21(28)29)15-10-25-16-9-12-3-1-2-4-14(12)17(16)23-20(27)18(25)22-15/h1-8,10H,9H2,(H,23,27)(H,24,26)(H,28,29)
InChIKeyBLSLPSFGLOOGRR-UHFFFAOYSA-N
MW450.43 g/mol
LogP1.41
Rot. Bonds4

About 4-[(7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-4-carbonyl)sulfamoyl]benzoic acid

4-[(7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-4-carbonyl)sulfamoyl]benzoic acid (PubChem CID 67718159) has the molecular formula C21H14N4O6S and a molecular weight of 450.43 g/mol. Its IUPAC name is 4-[(7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-4-carbonyl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-[(7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-4-carbonyl)sulfamoyl]benzoic acid
PubChem CID67718159
Molecular FormulaC21H14N4O6S
Molecular Weight450.43 g/mol
Exact Mass450.06
IUPAC Name4-[(7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-4-carbonyl)sulfamoyl]benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)NC(=O)c2cn3c4c([nH]c(=O)c3n2)-c2ccccc2C4)cc1
InChIInChI=1S/C21H14N4O6S/c26-19(24-32(30,31)13-7-5-11(6-8-13)21(28)29)15-10-25-16-9-12-3-1-2-4-14(12)17(16)23-20(27)18(25)22-15/h1-8,10H,9H2,(H,23,27)(H,24,26)(H,28,29)
InChIKeyBLSLPSFGLOOGRR-UHFFFAOYSA-N
XLogP1.41
TPSA150.70 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.43
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[(7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-4-carbonyl)sulfamoyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-4-carbonyl)sulfamoyl]benzoic acid?
The IUPAC name of 4-[(7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-4-carbonyl)sulfamoyl]benzoic acid (CID 67718159) is 4-[(7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-4-carbonyl)sulfamoyl]benzoic acid.
What is the SMILES notation for 4-[(7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-4-carbonyl)sulfamoyl]benzoic acid?
The canonical SMILES for 4-[(7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-4-carbonyl)sulfamoyl]benzoic acid is O=C(O)c1ccc(S(=O)(=O)NC(=O)c2cn3c4c([nH]c(=O)c3n2)-c2ccccc2C4)cc1.
What is the InChIKey of 4-[(7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-4-carbonyl)sulfamoyl]benzoic acid?
The InChIKey is BLSLPSFGLOOGRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N4O6S/c26-19(24-32(30,31)13-7-5-11(6-8-13)21(28)29)15-10-25-16-9-12-3-1-2-4-14(12)17(16)23-20(27)18(25)22-15/h1-8,10H,9H2,(H,23,27)(H,24,26)(H,28,29).
What are the key properties of 4-[(7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-4-carbonyl)sulfamoyl]benzoic acid?
4-[(7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-4-carbonyl)sulfamoyl]benzoic acid has a molecular weight of 450.43 g/mol, XLogP of 1.41, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-4-carbonyl)sulfamoyl]benzoic acid is sourced from PubChem (CID 67718159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).