4-[(8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-14-yl)sulfonyl]benzoic acid

C21H12N2O5S — CID 7730438

IUPAC4-[(8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-14-yl)sulfonyl]benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)n2nc3c4c(cccc42)C(=O)c2ccccc2-3)cc1
InChIInChI=1S/C21H12N2O5S/c24-20-15-5-2-1-4-14(15)19-18-16(20)6-3-7-17(18)23(22-19)29(27,28)13-10-8-12(9-11-13)21(25)26/h1-11H,(H,25,26)
InChIKeyIJQCZKPWAGCGJL-UHFFFAOYSA-N
MW404.40 g/mol
LogP3.18
Rot. Bonds3

About 4-[(8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-14-yl)sulfonyl]benzoic acid

4-[(8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-14-yl)sulfonyl]benzoic acid (PubChem CID 7730438) has the molecular formula C21H12N2O5S and a molecular weight of 404.40 g/mol. Its IUPAC name is 4-[(8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-14-yl)sulfonyl]benzoic acid.

Molecular Properties

Compound Name4-[(8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-14-yl)sulfonyl]benzoic acid
PubChem CID7730438
Molecular FormulaC21H12N2O5S
Molecular Weight404.40 g/mol
Exact Mass404.05
IUPAC Name4-[(8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-14-yl)sulfonyl]benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)n2nc3c4c(cccc42)C(=O)c2ccccc2-3)cc1
InChIInChI=1S/C21H12N2O5S/c24-20-15-5-2-1-4-14(15)19-18-16(20)6-3-7-17(18)23(22-19)29(27,28)13-10-8-12(9-11-13)21(25)26/h1-11H,(H,25,26)
InChIKeyIJQCZKPWAGCGJL-UHFFFAOYSA-N
XLogP3.18
TPSA106.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.40
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[(8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-14-yl)sulfonyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-14-yl)sulfonyl]benzoic acid?
The IUPAC name of 4-[(8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-14-yl)sulfonyl]benzoic acid (CID 7730438) is 4-[(8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-14-yl)sulfonyl]benzoic acid.
What is the SMILES notation for 4-[(8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-14-yl)sulfonyl]benzoic acid?
The canonical SMILES for 4-[(8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-14-yl)sulfonyl]benzoic acid is O=C(O)c1ccc(S(=O)(=O)n2nc3c4c(cccc42)C(=O)c2ccccc2-3)cc1.
What is the InChIKey of 4-[(8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-14-yl)sulfonyl]benzoic acid?
The InChIKey is IJQCZKPWAGCGJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12N2O5S/c24-20-15-5-2-1-4-14(15)19-18-16(20)6-3-7-17(18)23(22-19)29(27,28)13-10-8-12(9-11-13)21(25)26/h1-11H,(H,25,26).
What are the key properties of 4-[(8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-14-yl)sulfonyl]benzoic acid?
4-[(8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-14-yl)sulfonyl]benzoic acid has a molecular weight of 404.40 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-14-yl)sulfonyl]benzoic acid is sourced from PubChem (CID 7730438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).