2-amino-5-[(4-nitrobenzoyl)amino]benzene-1,4-disulfonic acid

C13H11N3O9S2 — CID 23336095

IUPAC2-amino-5-[(4-nitrobenzoyl)amino]benzene-1,4-disulfonic acid
SMILESNc1cc(S(=O)(=O)O)c(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1S(=O)(=O)O
InChIInChI=1S/C13H11N3O9S2/c14-9-5-12(27(23,24)25)10(6-11(9)26(20,21)22)15-13(17)7-1-3-8(4-2-7)16(18)19/h1-6H,14H2,(H,15,17)(H,20,21,22)(H,23,24,25)
InChIKeyUDVUXXZHSPUHJC-UHFFFAOYSA-N
MW417.38 g/mol
LogP0.92
Rot. Bonds5

About 2-amino-5-[(4-nitrobenzoyl)amino]benzene-1,4-disulfonic acid

2-amino-5-[(4-nitrobenzoyl)amino]benzene-1,4-disulfonic acid (PubChem CID 23336095) has the molecular formula C13H11N3O9S2 and a molecular weight of 417.38 g/mol. Its IUPAC name is 2-amino-5-[(4-nitrobenzoyl)amino]benzene-1,4-disulfonic acid.

Molecular Properties

Compound Name2-amino-5-[(4-nitrobenzoyl)amino]benzene-1,4-disulfonic acid
PubChem CID23336095
Molecular FormulaC13H11N3O9S2
Molecular Weight417.38 g/mol
Exact Mass416.99
IUPAC Name2-amino-5-[(4-nitrobenzoyl)amino]benzene-1,4-disulfonic acid
SMILESNc1cc(S(=O)(=O)O)c(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1S(=O)(=O)O
InChIInChI=1S/C13H11N3O9S2/c14-9-5-12(27(23,24)25)10(6-11(9)26(20,21)22)15-13(17)7-1-3-8(4-2-7)16(18)19/h1-6H,14H2,(H,15,17)(H,20,21,22)(H,23,24,25)
InChIKeyUDVUXXZHSPUHJC-UHFFFAOYSA-N
XLogP0.92
TPSA207.00 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.38
LogP ≤ 50.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-amino-5-[(4-chloro-3-nitrobenzoyl)amino]benzene-1,4-disulfonic acid
CID 21425904
6-hydroxy-3-[(4-nitrobenzoyl)amino]naphthalene-2-sulfonic acid
CID 23348315
8-[(4-nitrobenzoyl)amino]naphthalene-1,3,6-trisulfonic acid
CID 23335920
N-(4-aminothiophen-3-yl)-4-nitrobenzamide
CID 139816874
N-(4-amino-2-nitrophenyl)-4-nitrobenzamide
CID 3089914
potassium 4-[(4-nitrobenzoyl)amino]benzenesulfonic acid
CID 54607027
2-amino-5-(4-nitroanilino)benzenesulfonic acid
CID 5483440
N-(2-amino-4-nitrophenyl)-4-methylbenzamide
CID 3538621
8-hydroxy-7-[(4-nitrobenzoyl)amino]naphthalene-2-sulfonic acid
CID 23348368
N-(4-amino-3-methylphenyl)-4-nitrobenzamide
CID 147874410
N-(3-amino-4-fluorophenyl)-4-nitrobenzamide
CID 63257606
N-(2-acetamidophenyl)-4-nitrobenzamide
CID 3737317

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[(4-nitrobenzoyl)amino]benzene-1,4-disulfonic acid?
The IUPAC name of 2-amino-5-[(4-nitrobenzoyl)amino]benzene-1,4-disulfonic acid (CID 23336095) is 2-amino-5-[(4-nitrobenzoyl)amino]benzene-1,4-disulfonic acid.
What is the SMILES notation for 2-amino-5-[(4-nitrobenzoyl)amino]benzene-1,4-disulfonic acid?
The canonical SMILES for 2-amino-5-[(4-nitrobenzoyl)amino]benzene-1,4-disulfonic acid is Nc1cc(S(=O)(=O)O)c(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1S(=O)(=O)O.
What is the InChIKey of 2-amino-5-[(4-nitrobenzoyl)amino]benzene-1,4-disulfonic acid?
The InChIKey is UDVUXXZHSPUHJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O9S2/c14-9-5-12(27(23,24)25)10(6-11(9)26(20,21)22)15-13(17)7-1-3-8(4-2-7)16(18)19/h1-6H,14H2,(H,15,17)(H,20,21,22)(H,23,24,25).
What are the key properties of 2-amino-5-[(4-nitrobenzoyl)amino]benzene-1,4-disulfonic acid?
2-amino-5-[(4-nitrobenzoyl)amino]benzene-1,4-disulfonic acid has a molecular weight of 417.38 g/mol, XLogP of 0.92, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[(4-nitrobenzoyl)amino]benzene-1,4-disulfonic acid is sourced from PubChem (CID 23336095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).