sodium 3-[(4-amino-3-methyl-9,10-dioxoanthracen-1-yl)amino]-2-chlorobenzenesulfonate

C21H14ClN2NaO5S — CID 23715918

IUPACsodium 3-[(4-amino-3-methyl-9,10-dioxoanthracen-1-yl)amino]-2-chlorobenzenesulfonate
SMILESCc1cc(Nc2cccc(S(=O)(=O)[O-])c2Cl)c2c(c1N)C(=O)c1ccccc1C2=O.[Na+]
InChIInChI=1S/C21H15ClN2O5S.Na/c1-10-9-14(24-13-7-4-8-15(18(13)22)30(27,28)29)16-17(19(10)23)21(26)12-6-3-2-5-11(12)20(16)25;/h2-9,24H,23H2,1H3,(H,27,28,29);/q;+1/p-1
InChIKeyBJHKNIZSDJVXIV-UHFFFAOYSA-M
MW464.86 g/mol
LogP0.66
Rot. Bonds3

About sodium 3-[(4-amino-3-methyl-9,10-dioxoanthracen-1-yl)amino]-2-chlorobenzenesulfonate

sodium 3-[(4-amino-3-methyl-9,10-dioxoanthracen-1-yl)amino]-2-chlorobenzenesulfonate (PubChem CID 23715918) has the molecular formula C21H14ClN2NaO5S and a molecular weight of 464.86 g/mol. Its IUPAC name is sodium 3-[(4-amino-3-methyl-9,10-dioxoanthracen-1-yl)amino]-2-chlorobenzenesulfonate.

Molecular Properties

Compound Namesodium 3-[(4-amino-3-methyl-9,10-dioxoanthracen-1-yl)amino]-2-chlorobenzenesulfonate
PubChem CID23715918
Molecular FormulaC21H14ClN2NaO5S
Molecular Weight464.86 g/mol
Exact Mass464.02
IUPAC Namesodium 3-[(4-amino-3-methyl-9,10-dioxoanthracen-1-yl)amino]-2-chlorobenzenesulfonate
SMILESCc1cc(Nc2cccc(S(=O)(=O)[O-])c2Cl)c2c(c1N)C(=O)c1ccccc1C2=O.[Na+]
InChIInChI=1S/C21H15ClN2O5S.Na/c1-10-9-14(24-13-7-4-8-15(18(13)22)30(27,28)29)16-17(19(10)23)21(26)12-6-3-2-5-11(12)20(16)25;/h2-9,24H,23H2,1H3,(H,27,28,29);/q;+1/p-1
InChIKeyBJHKNIZSDJVXIV-UHFFFAOYSA-M
XLogP0.66
TPSA129.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.86
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 3-[(4-amino-3-methyl-9,10-dioxoanthracen-1-yl)amino]-2-chlorobenzenesulfonate?
The IUPAC name of sodium 3-[(4-amino-3-methyl-9,10-dioxoanthracen-1-yl)amino]-2-chlorobenzenesulfonate (CID 23715918) is sodium 3-[(4-amino-3-methyl-9,10-dioxoanthracen-1-yl)amino]-2-chlorobenzenesulfonate.
What is the SMILES notation for sodium 3-[(4-amino-3-methyl-9,10-dioxoanthracen-1-yl)amino]-2-chlorobenzenesulfonate?
The canonical SMILES for sodium 3-[(4-amino-3-methyl-9,10-dioxoanthracen-1-yl)amino]-2-chlorobenzenesulfonate is Cc1cc(Nc2cccc(S(=O)(=O)[O-])c2Cl)c2c(c1N)C(=O)c1ccccc1C2=O.[Na+].
What is the InChIKey of sodium 3-[(4-amino-3-methyl-9,10-dioxoanthracen-1-yl)amino]-2-chlorobenzenesulfonate?
The InChIKey is BJHKNIZSDJVXIV-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H15ClN2O5S.Na/c1-10-9-14(24-13-7-4-8-15(18(13)22)30(27,28)29)16-17(19(10)23)21(26)12-6-3-2-5-11(12)20(16)25;/h2-9,24H,23H2,1H3,(H,27,28,29);/q;+1/p-1.
What are the key properties of sodium 3-[(4-amino-3-methyl-9,10-dioxoanthracen-1-yl)amino]-2-chlorobenzenesulfonate?
sodium 3-[(4-amino-3-methyl-9,10-dioxoanthracen-1-yl)amino]-2-chlorobenzenesulfonate has a molecular weight of 464.86 g/mol, XLogP of 0.66, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[(4-amino-3-methyl-9,10-dioxoanthracen-1-yl)amino]-2-chlorobenzenesulfonate is sourced from PubChem (CID 23715918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).