sodium 1-amino-4-[(4-methylphenyl)sulfonylamino]-9,10-dioxoanthracene-2-sulfonate

C21H15N2NaO7S2 — CID 23677999

IUPACsodium 1-amino-4-[(4-methylphenyl)sulfonylamino]-9,10-dioxoanthracene-2-sulfonate
SMILESCc1ccc(S(=O)(=O)Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)cc1.[Na+]
InChIInChI=1S/C21H16N2O7S2.Na/c1-11-6-8-12(9-7-11)31(26,27)23-15-10-16(32(28,29)30)19(22)18-17(15)20(24)13-4-2-3-5-14(13)21(18)25;/h2-10,23H,22H2,1H3,(H,28,29,30);/q;+1/p-1
InChIKeyRAMQOEBTONSQRF-UHFFFAOYSA-M
MW494.48 g/mol
LogP-0.94
Rot. Bonds4

About sodium 1-amino-4-[(4-methylphenyl)sulfonylamino]-9,10-dioxoanthracene-2-sulfonate

sodium 1-amino-4-[(4-methylphenyl)sulfonylamino]-9,10-dioxoanthracene-2-sulfonate (PubChem CID 23677999) has the molecular formula C21H15N2NaO7S2 and a molecular weight of 494.48 g/mol. Its IUPAC name is sodium 1-amino-4-[(4-methylphenyl)sulfonylamino]-9,10-dioxoanthracene-2-sulfonate.

Molecular Properties

Compound Namesodium 1-amino-4-[(4-methylphenyl)sulfonylamino]-9,10-dioxoanthracene-2-sulfonate
PubChem CID23677999
Molecular FormulaC21H15N2NaO7S2
Molecular Weight494.48 g/mol
Exact Mass494.02
IUPAC Namesodium 1-amino-4-[(4-methylphenyl)sulfonylamino]-9,10-dioxoanthracene-2-sulfonate
SMILESCc1ccc(S(=O)(=O)Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)cc1.[Na+]
InChIInChI=1S/C21H16N2O7S2.Na/c1-11-6-8-12(9-7-11)31(26,27)23-15-10-16(32(28,29)30)19(22)18-17(15)20(24)13-4-2-3-5-14(13)21(18)25;/h2-10,23H,22H2,1H3,(H,28,29,30);/q;+1/p-1
InChIKeyRAMQOEBTONSQRF-UHFFFAOYSA-M
XLogP-0.94
TPSA163.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.48
LogP ≤ 5-0.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 1-amino-4-[(4-methylphenyl)sulfonylamino]-9,10-dioxoanthracene-2-sulfonate?
The IUPAC name of sodium 1-amino-4-[(4-methylphenyl)sulfonylamino]-9,10-dioxoanthracene-2-sulfonate (CID 23677999) is sodium 1-amino-4-[(4-methylphenyl)sulfonylamino]-9,10-dioxoanthracene-2-sulfonate.
What is the SMILES notation for sodium 1-amino-4-[(4-methylphenyl)sulfonylamino]-9,10-dioxoanthracene-2-sulfonate?
The canonical SMILES for sodium 1-amino-4-[(4-methylphenyl)sulfonylamino]-9,10-dioxoanthracene-2-sulfonate is Cc1ccc(S(=O)(=O)Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)cc1.[Na+].
What is the InChIKey of sodium 1-amino-4-[(4-methylphenyl)sulfonylamino]-9,10-dioxoanthracene-2-sulfonate?
The InChIKey is RAMQOEBTONSQRF-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H16N2O7S2.Na/c1-11-6-8-12(9-7-11)31(26,27)23-15-10-16(32(28,29)30)19(22)18-17(15)20(24)13-4-2-3-5-14(13)21(18)25;/h2-10,23H,22H2,1H3,(H,28,29,30);/q;+1/p-1.
What are the key properties of sodium 1-amino-4-[(4-methylphenyl)sulfonylamino]-9,10-dioxoanthracene-2-sulfonate?
sodium 1-amino-4-[(4-methylphenyl)sulfonylamino]-9,10-dioxoanthracene-2-sulfonate has a molecular weight of 494.48 g/mol, XLogP of -0.94, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-amino-4-[(4-methylphenyl)sulfonylamino]-9,10-dioxoanthracene-2-sulfonate is sourced from PubChem (CID 23677999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).