sodium 2-chloro-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

C23H14ClN2NaO5S — CID 23671012

IUPACsodium 2-chloro-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-])c(Cl)c4)ccc31)C(=O)c1ccccc1-2.[Na+]
InChIInChI=1S/C23H15ClN2O5S.Na/c1-26-18-8-7-17(25-12-6-9-19(16(24)10-12)32(29,30)31)22-21(18)15(11-20(26)27)13-4-2-3-5-14(13)23(22)28;/h2-11,25H,1H3,(H,29,30,31);/q;+1/p-1
InChIKeyZRRWLXVTWKQYGQ-UHFFFAOYSA-M
MW488.88 g/mol
LogP1.05
Rot. Bonds3

About sodium 2-chloro-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 2-chloro-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 23671012) has the molecular formula C23H14ClN2NaO5S and a molecular weight of 488.88 g/mol. Its IUPAC name is sodium 2-chloro-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 2-chloro-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 CID23671012
Molecular FormulaC23H14ClN2NaO5S
Molecular Weight488.88 g/mol
Exact Mass488.02
IUPAC Namesodium 2-chloro-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-])c(Cl)c4)ccc31)C(=O)c1ccccc1-2.[Na+]
InChIInChI=1S/C23H15ClN2O5S.Na/c1-26-18-8-7-17(25-12-6-9-19(16(24)10-12)32(29,30)31)22-21(18)15(11-20(26)27)13-4-2-3-5-14(13)23(22)28;/h2-11,25H,1H3,(H,29,30,31);/q;+1/p-1
InChIKeyZRRWLXVTWKQYGQ-UHFFFAOYSA-M
XLogP1.05
TPSA108.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.88
LogP ≤ 51.05
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-chloro-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 2-chloro-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 2-chloro-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 23671012) is sodium 2-chloro-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 2-chloro-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 2-chloro-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-])c(Cl)c4)ccc31)C(=O)c1ccccc1-2.[Na+].
What is the InChIKey of sodium 2-chloro-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 ZRRWLXVTWKQYGQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H15ClN2O5S.Na/c1-26-18-8-7-17(25-12-6-9-19(16(24)10-12)32(29,30)31)22-21(18)15(11-20(26)27)13-4-2-3-5-14(13)23(22)28;/h2-11,25H,1H3,(H,29,30,31);/q;+1/p-1.
What are the key properties of sodium 2-chloro-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 2-chloro-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 488.88 g/mol, XLogP of 1.05, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-chloro-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 23671012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).