4-[5,7,12,14-tetraoxo-13-(4-sulfamoylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]benzenesulfonamide

C26H16N4O8S2 — CID 21240387

IUPAC4-[5,7,12,14-tetraoxo-13-(4-sulfamoylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(N2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)N(c2ccc(S(N)(=O)=O)cc2)C4=O)cc1
InChIInChI=1S/C26H16N4O8S2/c27-39(35,36)15-5-1-13(2-6-15)29-23(31)17-9-11-19-22-20(12-10-18(21(17)22)24(29)32)26(34)30(25(19)33)14-3-7-16(8-4-14)40(28,37)38/h1-12H,(H2,27,35,36)(H2,28,37,38)
InChIKeyUZGDAMQMGBFGTG-UHFFFAOYSA-N
MW576.57 g/mol
LogP1.74
Rot. Bonds4

About 4-[5,7,12,14-tetraoxo-13-(4-sulfamoylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]benzenesulfonamide

4-[5,7,12,14-tetraoxo-13-(4-sulfamoylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]benzenesulfonamide (PubChem CID 21240387) has the molecular formula C26H16N4O8S2 and a molecular weight of 576.57 g/mol. Its IUPAC name is 4-[5,7,12,14-tetraoxo-13-(4-sulfamoylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[5,7,12,14-tetraoxo-13-(4-sulfamoylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]benzenesulfonamide
PubChem CID21240387
Molecular FormulaC26H16N4O8S2
Molecular Weight576.57 g/mol
Exact Mass576.04
IUPAC Name4-[5,7,12,14-tetraoxo-13-(4-sulfamoylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(N2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)N(c2ccc(S(N)(=O)=O)cc2)C4=O)cc1
InChIInChI=1S/C26H16N4O8S2/c27-39(35,36)15-5-1-13(2-6-15)29-23(31)17-9-11-19-22-20(12-10-18(21(17)22)24(29)32)26(34)30(25(19)33)14-3-7-16(8-4-14)40(28,37)38/h1-12H,(H2,27,35,36)(H2,28,37,38)
InChIKeyUZGDAMQMGBFGTG-UHFFFAOYSA-N
XLogP1.74
TPSA195.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.57
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 4-[5,7,12,14-tetraoxo-13-(4-sulfamoylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5,7,12,14-tetraoxo-13-(4-sulfamoylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]benzenesulfonamide?
The IUPAC name of 4-[5,7,12,14-tetraoxo-13-(4-sulfamoylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]benzenesulfonamide (CID 21240387) is 4-[5,7,12,14-tetraoxo-13-(4-sulfamoylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]benzenesulfonamide.
What is the SMILES notation for 4-[5,7,12,14-tetraoxo-13-(4-sulfamoylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]benzenesulfonamide?
The canonical SMILES for 4-[5,7,12,14-tetraoxo-13-(4-sulfamoylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(N2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)N(c2ccc(S(N)(=O)=O)cc2)C4=O)cc1.
What is the InChIKey of 4-[5,7,12,14-tetraoxo-13-(4-sulfamoylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]benzenesulfonamide?
The InChIKey is UZGDAMQMGBFGTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16N4O8S2/c27-39(35,36)15-5-1-13(2-6-15)29-23(31)17-9-11-19-22-20(12-10-18(21(17)22)24(29)32)26(34)30(25(19)33)14-3-7-16(8-4-14)40(28,37)38/h1-12H,(H2,27,35,36)(H2,28,37,38).
What are the key properties of 4-[5,7,12,14-tetraoxo-13-(4-sulfamoylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]benzenesulfonamide?
4-[5,7,12,14-tetraoxo-13-(4-sulfamoylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]benzenesulfonamide has a molecular weight of 576.57 g/mol, XLogP of 1.74, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5,7,12,14-tetraoxo-13-(4-sulfamoylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]benzenesulfonamide is sourced from PubChem (CID 21240387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).