5-methyl-2-(14,19,21-trioxo-3,13,20-triazaheptacyclo[16.6.2.14,8.02,13.015,25.022,26.012,27]heptacosa-1(25),2,4,6,8(27),9,11,15,17,22(26),23-undecaen-20-yl)benzenesulfonic acid

C31H17N3O6S — CID 87735970

IUPAC5-methyl-2-(14,19,21-trioxo-3,13,20-triazaheptacyclo[16.6.2.14,8.02,13.015,25.022,26.012,27]heptacosa-1(25),2,4,6,8(27),9,11,15,17,22(26),23-undecaen-20-yl)benzenesulfonic acid
SMILESCc1ccc(N2C(=O)c3ccc4c(=O)n5c6cccc7cccc(nc5c5ccc(c3c45)C2=O)c76)c(S(=O)(=O)O)c1
InChIInChI=1S/C31H17N3O6S/c1-15-8-13-22(24(14-15)41(38,39)40)34-30(36)19-10-9-17-26-18(11-12-20(27(19)26)31(34)37)29(35)33-23-7-3-5-16-4-2-6-21(25(16)23)32-28(17)33/h2-14H,1H3,(H,38,39,40)
InChIKeyXDCWUYQJKKKWMT-UHFFFAOYSA-N
MW559.56 g/mol
LogP5.10
Rot. Bonds2

About 5-methyl-2-(14,19,21-trioxo-3,13,20-triazaheptacyclo[16.6.2.14,8.02,13.015,25.022,26.012,27]heptacosa-1(25),2,4,6,8(27),9,11,15,17,22(26),23-undecaen-20-yl)benzenesulfonic acid

5-methyl-2-(14,19,21-trioxo-3,13,20-triazaheptacyclo[16.6.2.14,8.02,13.015,25.022,26.012,27]heptacosa-1(25),2,4,6,8(27),9,11,15,17,22(26),23-undecaen-20-yl)benzenesulfonic acid (PubChem CID 87735970) has the molecular formula C31H17N3O6S and a molecular weight of 559.56 g/mol. Its IUPAC name is 5-methyl-2-(14,19,21-trioxo-3,13,20-triazaheptacyclo[16.6.2.14,8.02,13.015,25.022,26.012,27]heptacosa-1(25),2,4,6,8(27),9,11,15,17,22(26),23-undecaen-20-yl)benzenesulfonic acid.

Molecular Properties

Compound Name5-methyl-2-(14,19,21-trioxo-3,13,20-triazaheptacyclo[16.6.2.14,8.02,13.015,25.022,26.012,27]heptacosa-1(25),2,4,6,8(27),9,11,15,17,22(26),23-undecaen-20-yl)benzenesulfonic acid
PubChem CID87735970
Molecular FormulaC31H17N3O6S
Molecular Weight559.56 g/mol
Exact Mass559.08
IUPAC Name5-methyl-2-(14,19,21-trioxo-3,13,20-triazaheptacyclo[16.6.2.14,8.02,13.015,25.022,26.012,27]heptacosa-1(25),2,4,6,8(27),9,11,15,17,22(26),23-undecaen-20-yl)benzenesulfonic acid
SMILESCc1ccc(N2C(=O)c3ccc4c(=O)n5c6cccc7cccc(nc5c5ccc(c3c45)C2=O)c76)c(S(=O)(=O)O)c1
InChIInChI=1S/C31H17N3O6S/c1-15-8-13-22(24(14-15)41(38,39)40)34-30(36)19-10-9-17-26-18(11-12-20(27(19)26)31(34)37)29(35)33-23-7-3-5-16-4-2-6-21(25(16)23)32-28(17)33/h2-14H,1H3,(H,38,39,40)
InChIKeyXDCWUYQJKKKWMT-UHFFFAOYSA-N
XLogP5.10
TPSA126.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.56
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'naphth_amino_A(25)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(14,19,21-trioxo-3,13,20-triazaheptacyclo[16.6.2.14,8.02,13.015,25.022,26.012,27]heptacosa-1(25),2,4,6,8(27),9,11,15,17,22(26),23-undecaen-20-yl)benzenesulfonic acid?
The IUPAC name of 5-methyl-2-(14,19,21-trioxo-3,13,20-triazaheptacyclo[16.6.2.14,8.02,13.015,25.022,26.012,27]heptacosa-1(25),2,4,6,8(27),9,11,15,17,22(26),23-undecaen-20-yl)benzenesulfonic acid (CID 87735970) is 5-methyl-2-(14,19,21-trioxo-3,13,20-triazaheptacyclo[16.6.2.14,8.02,13.015,25.022,26.012,27]heptacosa-1(25),2,4,6,8(27),9,11,15,17,22(26),23-undecaen-20-yl)benzenesulfonic acid.
What is the SMILES notation for 5-methyl-2-(14,19,21-trioxo-3,13,20-triazaheptacyclo[16.6.2.14,8.02,13.015,25.022,26.012,27]heptacosa-1(25),2,4,6,8(27),9,11,15,17,22(26),23-undecaen-20-yl)benzenesulfonic acid?
The canonical SMILES for 5-methyl-2-(14,19,21-trioxo-3,13,20-triazaheptacyclo[16.6.2.14,8.02,13.015,25.022,26.012,27]heptacosa-1(25),2,4,6,8(27),9,11,15,17,22(26),23-undecaen-20-yl)benzenesulfonic acid is Cc1ccc(N2C(=O)c3ccc4c(=O)n5c6cccc7cccc(nc5c5ccc(c3c45)C2=O)c76)c(S(=O)(=O)O)c1.
What is the InChIKey of 5-methyl-2-(14,19,21-trioxo-3,13,20-triazaheptacyclo[16.6.2.14,8.02,13.015,25.022,26.012,27]heptacosa-1(25),2,4,6,8(27),9,11,15,17,22(26),23-undecaen-20-yl)benzenesulfonic acid?
The InChIKey is XDCWUYQJKKKWMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H17N3O6S/c1-15-8-13-22(24(14-15)41(38,39)40)34-30(36)19-10-9-17-26-18(11-12-20(27(19)26)31(34)37)29(35)33-23-7-3-5-16-4-2-6-21(25(16)23)32-28(17)33/h2-14H,1H3,(H,38,39,40).
What are the key properties of 5-methyl-2-(14,19,21-trioxo-3,13,20-triazaheptacyclo[16.6.2.14,8.02,13.015,25.022,26.012,27]heptacosa-1(25),2,4,6,8(27),9,11,15,17,22(26),23-undecaen-20-yl)benzenesulfonic acid?
5-methyl-2-(14,19,21-trioxo-3,13,20-triazaheptacyclo[16.6.2.14,8.02,13.015,25.022,26.012,27]heptacosa-1(25),2,4,6,8(27),9,11,15,17,22(26),23-undecaen-20-yl)benzenesulfonic acid has a molecular weight of 559.56 g/mol, XLogP of 5.10, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(14,19,21-trioxo-3,13,20-triazaheptacyclo[16.6.2.14,8.02,13.015,25.022,26.012,27]heptacosa-1(25),2,4,6,8(27),9,11,15,17,22(26),23-undecaen-20-yl)benzenesulfonic acid is sourced from PubChem (CID 87735970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).