1-amino-4-(benzylsulfonylamino)-9,10-dioxoanthracene-2-sulfonate

C21H15N2O7S2- — CID 16764460

IUPAC1-amino-4-(benzylsulfonylamino)-9,10-dioxoanthracene-2-sulfonate
SMILESNc1c(S(=O)(=O)[O-])cc(NS(=O)(=O)Cc2ccccc2)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C21H16N2O7S2/c22-19-16(32(28,29)30)10-15(23-31(26,27)11-12-6-2-1-3-7-12)17-18(19)21(25)14-9-5-4-8-13(14)20(17)24/h1-10,23H,11,22H2,(H,28,29,30)/p-1
InChIKeyICXVIQFALQEGHS-UHFFFAOYSA-M
MW471.49 g/mol
LogP1.89
Rot. Bonds5

About 1-amino-4-(benzylsulfonylamino)-9,10-dioxoanthracene-2-sulfonate

1-amino-4-(benzylsulfonylamino)-9,10-dioxoanthracene-2-sulfonate (PubChem CID 16764460) has the molecular formula C21H15N2O7S2- and a molecular weight of 471.49 g/mol. Its IUPAC name is 1-amino-4-(benzylsulfonylamino)-9,10-dioxoanthracene-2-sulfonate.

Molecular Properties

Compound Name1-amino-4-(benzylsulfonylamino)-9,10-dioxoanthracene-2-sulfonate
PubChem CID16764460
Molecular FormulaC21H15N2O7S2-
Molecular Weight471.49 g/mol
Exact Mass471.03
IUPAC Name1-amino-4-(benzylsulfonylamino)-9,10-dioxoanthracene-2-sulfonate
SMILESNc1c(S(=O)(=O)[O-])cc(NS(=O)(=O)Cc2ccccc2)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C21H16N2O7S2/c22-19-16(32(28,29)30)10-15(23-31(26,27)11-12-6-2-1-3-7-12)17-18(19)21(25)14-9-5-4-8-13(14)20(17)24/h1-10,23H,11,22H2,(H,28,29,30)/p-1
InChIKeyICXVIQFALQEGHS-UHFFFAOYSA-M
XLogP1.89
TPSA163.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.49
LogP ≤ 51.89
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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Related Compounds

Acid Blue 25
CID 23675622
Reactive Blue 19
CID 17409
Acid Blue 62
CID 23678881
Acid Blue 129
CID 23675739
Acid Blue 40
CID 23672996
1-Amino-9,10-dihydro-9,10-dioxo-4-(phenylamino)-2-anthracenesulfonic acid
CID 22916
Psb-0739
CID 44583582
2-Anthracenesulfonic acid, 1-amino-4-((4-((2-bromo-1-oxo-2-propen-1-yl)amino)-2-sulfophenyl)amino)-9,10-dihydro-9,10-dioxo-, sodium salt (1:2)
CID 166108
1-Amino-2-anthraquinonesulfonic acid
CID 66522
1,4-Diamino-9,10-dihydro-9,10-dioxoanthracene-2-sulphonic acid
CID 77725
Disodium 1-amino-4-((3-amino-4-sulfophenyl)amino)-9,10-dihydro-9
CID 165525
2-Anthracenesulfonic acid, 4-((4-(acetylamino)phenyl)amino)-1-amino-9,10-dihydro-9,10-dioxo-
CID 22936

Frequently Asked Questions

What is the IUPAC name of 1-amino-4-(benzylsulfonylamino)-9,10-dioxoanthracene-2-sulfonate?
The IUPAC name of 1-amino-4-(benzylsulfonylamino)-9,10-dioxoanthracene-2-sulfonate (CID 16764460) is 1-amino-4-(benzylsulfonylamino)-9,10-dioxoanthracene-2-sulfonate.
What is the SMILES notation for 1-amino-4-(benzylsulfonylamino)-9,10-dioxoanthracene-2-sulfonate?
The canonical SMILES for 1-amino-4-(benzylsulfonylamino)-9,10-dioxoanthracene-2-sulfonate is Nc1c(S(=O)(=O)[O-])cc(NS(=O)(=O)Cc2ccccc2)c2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 1-amino-4-(benzylsulfonylamino)-9,10-dioxoanthracene-2-sulfonate?
The InChIKey is ICXVIQFALQEGHS-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H16N2O7S2/c22-19-16(32(28,29)30)10-15(23-31(26,27)11-12-6-2-1-3-7-12)17-18(19)21(25)14-9-5-4-8-13(14)20(17)24/h1-10,23H,11,22H2,(H,28,29,30)/p-1.
What are the key properties of 1-amino-4-(benzylsulfonylamino)-9,10-dioxoanthracene-2-sulfonate?
1-amino-4-(benzylsulfonylamino)-9,10-dioxoanthracene-2-sulfonate has a molecular weight of 471.49 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-4-(benzylsulfonylamino)-9,10-dioxoanthracene-2-sulfonate is sourced from PubChem (CID 16764460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).