[4-(5,7-dimethyl-4,6,17-trioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaen-2-yl)phenyl] 4-methylbenzenesulfonate

C29H23N3O6S — CID 4972358

IUPAC[4-(5,7-dimethyl-4,6,17-trioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaen-2-yl)phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(C3C4=C(Nc5c3c(=O)n(C)c(=O)n5C)c3ccccc3C4=O)cc2)cc1
InChIInChI=1S/C29H23N3O6S/c1-16-8-14-19(15-9-16)39(36,37)38-18-12-10-17(11-13-18)22-23-25(20-6-4-5-7-21(20)26(23)33)30-27-24(22)28(34)32(3)29(35)31(27)2/h4-15,22,30H,1-3H3
InChIKeyUNCSMVRYFISXGP-UHFFFAOYSA-N
MW541.59 g/mol
LogP3.33
Rot. Bonds4

About [4-(5,7-dimethyl-4,6,17-trioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaen-2-yl)phenyl] 4-methylbenzenesulfonate

[4-(5,7-dimethyl-4,6,17-trioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaen-2-yl)phenyl] 4-methylbenzenesulfonate (PubChem CID 4972358) has the molecular formula C29H23N3O6S and a molecular weight of 541.59 g/mol. Its IUPAC name is [4-(5,7-dimethyl-4,6,17-trioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaen-2-yl)phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-(5,7-dimethyl-4,6,17-trioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaen-2-yl)phenyl] 4-methylbenzenesulfonate
PubChem CID4972358
Molecular FormulaC29H23N3O6S
Molecular Weight541.59 g/mol
Exact Mass541.13
IUPAC Name[4-(5,7-dimethyl-4,6,17-trioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaen-2-yl)phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(C3C4=C(Nc5c3c(=O)n(C)c(=O)n5C)c3ccccc3C4=O)cc2)cc1
InChIInChI=1S/C29H23N3O6S/c1-16-8-14-19(15-9-16)39(36,37)38-18-12-10-17(11-13-18)22-23-25(20-6-4-5-7-21(20)26(23)33)30-27-24(22)28(34)32(3)29(35)31(27)2/h4-15,22,30H,1-3H3
InChIKeyUNCSMVRYFISXGP-UHFFFAOYSA-N
XLogP3.33
TPSA116.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.59
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [4-(5,7-dimethyl-4,6,17-trioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaen-2-yl)phenyl] 4-methylbenzenesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-(5,7-dimethyl-4,6,17-trioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaen-2-yl)phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [4-(5,7-dimethyl-4,6,17-trioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaen-2-yl)phenyl] 4-methylbenzenesulfonate (CID 4972358) is [4-(5,7-dimethyl-4,6,17-trioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaen-2-yl)phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-(5,7-dimethyl-4,6,17-trioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaen-2-yl)phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-(5,7-dimethyl-4,6,17-trioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaen-2-yl)phenyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2ccc(C3C4=C(Nc5c3c(=O)n(C)c(=O)n5C)c3ccccc3C4=O)cc2)cc1.
What is the InChIKey of [4-(5,7-dimethyl-4,6,17-trioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaen-2-yl)phenyl] 4-methylbenzenesulfonate?
The InChIKey is UNCSMVRYFISXGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N3O6S/c1-16-8-14-19(15-9-16)39(36,37)38-18-12-10-17(11-13-18)22-23-25(20-6-4-5-7-21(20)26(23)33)30-27-24(22)28(34)32(3)29(35)31(27)2/h4-15,22,30H,1-3H3.
What are the key properties of [4-(5,7-dimethyl-4,6,17-trioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaen-2-yl)phenyl] 4-methylbenzenesulfonate?
[4-(5,7-dimethyl-4,6,17-trioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaen-2-yl)phenyl] 4-methylbenzenesulfonate has a molecular weight of 541.59 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5,7-dimethyl-4,6,17-trioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaen-2-yl)phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 4972358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).