sodium 4-[(14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]benzenesulfonate

C23H15N2NaO5S — CID 59979952

IUPACsodium 4-[(14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]benzenesulfonate
SMILESCn1c(=O)cc2c3c(c(Nc4ccc(S(=O)(=O)[O-])cc4)ccc31)C(=O)c1ccccc1-2.[Na+]
InChIInChI=1S/C23H16N2O5S.Na/c1-25-19-11-10-18(24-13-6-8-14(9-7-13)31(28,29)30)22-21(19)17(12-20(25)26)15-4-2-3-5-16(15)23(22)27;/h2-12,24H,1H3,(H,28,29,30);/q;+1/p-1
InChIKeyXTONZENATPRNER-UHFFFAOYSA-M
MW454.44 g/mol
LogP0.40
Rot. Bonds3

About sodium 4-[(14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]benzenesulfonate

sodium 4-[(14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]benzenesulfonate (PubChem CID 59979952) has the molecular formula C23H15N2NaO5S and a molecular weight of 454.44 g/mol. Its IUPAC name is sodium 4-[(14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]benzenesulfonate.

Molecular Properties

Compound Namesodium 4-[(14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]benzenesulfonate
PubChem CID59979952
Molecular FormulaC23H15N2NaO5S
Molecular Weight454.44 g/mol
Exact Mass454.06
IUPAC Namesodium 4-[(14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]benzenesulfonate
SMILESCn1c(=O)cc2c3c(c(Nc4ccc(S(=O)(=O)[O-])cc4)ccc31)C(=O)c1ccccc1-2.[Na+]
InChIInChI=1S/C23H16N2O5S.Na/c1-25-19-11-10-18(24-13-6-8-14(9-7-13)31(28,29)30)22-21(19)17(12-20(25)26)15-4-2-3-5-16(15)23(22)27;/h2-12,24H,1H3,(H,28,29,30);/q;+1/p-1
InChIKeyXTONZENATPRNER-UHFFFAOYSA-M
XLogP0.40
TPSA108.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.44
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze sodium 4-[(14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]benzenesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium 4-[(14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]benzenesulfonate?
The IUPAC name of sodium 4-[(14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]benzenesulfonate (CID 59979952) is sodium 4-[(14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]benzenesulfonate.
What is the SMILES notation for sodium 4-[(14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]benzenesulfonate?
The canonical SMILES for sodium 4-[(14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]benzenesulfonate is Cn1c(=O)cc2c3c(c(Nc4ccc(S(=O)(=O)[O-])cc4)ccc31)C(=O)c1ccccc1-2.[Na+].
What is the InChIKey of sodium 4-[(14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]benzenesulfonate?
The InChIKey is XTONZENATPRNER-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H16N2O5S.Na/c1-25-19-11-10-18(24-13-6-8-14(9-7-13)31(28,29)30)22-21(19)17(12-20(25)26)15-4-2-3-5-16(15)23(22)27;/h2-12,24H,1H3,(H,28,29,30);/q;+1/p-1.
What are the key properties of sodium 4-[(14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]benzenesulfonate?
sodium 4-[(14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]benzenesulfonate has a molecular weight of 454.44 g/mol, XLogP of 0.40, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[(14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]benzenesulfonate is sourced from PubChem (CID 59979952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).