sodium 2-methyl-5-[10-(methylamino)-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-14-yl]benzenesulfonate

C24H17N2NaO5S — CID 167779353

IUPACsodium 2-methyl-5-[10-(methylamino)-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-14-yl]benzenesulfonate
SMILESCNc1ccc2c3c(cc(=O)n2-c2ccc(C)c(S(=O)(=O)[O-])c2)-c2ccccc2C(=O)c13.[Na+]
InChIInChI=1S/C24H18N2O5S.Na/c1-13-7-8-14(11-20(13)32(29,30)31)26-19-10-9-18(25-2)23-22(19)17(12-21(26)27)15-5-3-4-6-16(15)24(23)28;/h3-12,25H,1-2H3,(H,29,30,31);/q;+1/p-1
InChIKeyZENBFMPQQLLLHH-UHFFFAOYSA-M
MW468.47 g/mol
LogP0.46
Rot. Bonds3

About sodium 2-methyl-5-[10-(methylamino)-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-14-yl]benzenesulfonate

sodium 2-methyl-5-[10-(methylamino)-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-14-yl]benzenesulfonate (PubChem CID 167779353) has the molecular formula C24H17N2NaO5S and a molecular weight of 468.47 g/mol. Its IUPAC name is sodium 2-methyl-5-[10-(methylamino)-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-14-yl]benzenesulfonate.

Molecular Properties

Compound Namesodium 2-methyl-5-[10-(methylamino)-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-14-yl]benzenesulfonate
PubChem CID167779353
Molecular FormulaC24H17N2NaO5S
Molecular Weight468.47 g/mol
Exact Mass468.08
IUPAC Namesodium 2-methyl-5-[10-(methylamino)-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-14-yl]benzenesulfonate
SMILESCNc1ccc2c3c(cc(=O)n2-c2ccc(C)c(S(=O)(=O)[O-])c2)-c2ccccc2C(=O)c13.[Na+]
InChIInChI=1S/C24H18N2O5S.Na/c1-13-7-8-14(11-20(13)32(29,30)31)26-19-10-9-18(25-2)23-22(19)17(12-21(26)27)15-5-3-4-6-16(15)24(23)28;/h3-12,25H,1-2H3,(H,29,30,31);/q;+1/p-1
InChIKeyZENBFMPQQLLLHH-UHFFFAOYSA-M
XLogP0.46
TPSA108.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.47
LogP ≤ 50.46
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 2-methyl-5-[10-(methylamino)-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-14-yl]benzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of sodium 2-methyl-5-[10-(methylamino)-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-14-yl]benzenesulfonate?
The IUPAC name of sodium 2-methyl-5-[10-(methylamino)-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-14-yl]benzenesulfonate (CID 167779353) is sodium 2-methyl-5-[10-(methylamino)-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-14-yl]benzenesulfonate.
What is the SMILES notation for sodium 2-methyl-5-[10-(methylamino)-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-14-yl]benzenesulfonate?
The canonical SMILES for sodium 2-methyl-5-[10-(methylamino)-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-14-yl]benzenesulfonate is CNc1ccc2c3c(cc(=O)n2-c2ccc(C)c(S(=O)(=O)[O-])c2)-c2ccccc2C(=O)c13.[Na+].
What is the InChIKey of sodium 2-methyl-5-[10-(methylamino)-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-14-yl]benzenesulfonate?
The InChIKey is ZENBFMPQQLLLHH-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H18N2O5S.Na/c1-13-7-8-14(11-20(13)32(29,30)31)26-19-10-9-18(25-2)23-22(19)17(12-21(26)27)15-5-3-4-6-16(15)24(23)28;/h3-12,25H,1-2H3,(H,29,30,31);/q;+1/p-1.
What are the key properties of sodium 2-methyl-5-[10-(methylamino)-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-14-yl]benzenesulfonate?
sodium 2-methyl-5-[10-(methylamino)-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-14-yl]benzenesulfonate has a molecular weight of 468.47 g/mol, XLogP of 0.46, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-methyl-5-[10-(methylamino)-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-14-yl]benzenesulfonate is sourced from PubChem (CID 167779353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).