potassium 4-[(4-nitrobenzoyl)amino]benzenesulfonic acid

C13H10KN2O6S+ — CID 54607027

IUPACpotassium 4-[(4-nitrobenzoyl)amino]benzenesulfonic acid
SMILESO=C(Nc1ccc(S(=O)(=O)O)cc1)c1ccc([N+](=O)[O-])cc1.[K+]
InChIInChI=1S/C13H10N2O6S.K/c16-13(9-1-5-11(6-2-9)15(17)18)14-10-3-7-12(8-4-10)22(19,20)21;/h1-8H,(H,14,16)(H,19,20,21);/q;+1
InChIKeyXBYKUXSHPLRLDZ-UHFFFAOYSA-N
MW361.40 g/mol
LogP-0.90
Rot. Bonds4

About potassium 4-[(4-nitrobenzoyl)amino]benzenesulfonic acid

potassium 4-[(4-nitrobenzoyl)amino]benzenesulfonic acid (PubChem CID 54607027) has the molecular formula C13H10KN2O6S+ and a molecular weight of 361.40 g/mol. Its IUPAC name is potassium 4-[(4-nitrobenzoyl)amino]benzenesulfonic acid.

Molecular Properties

Compound Namepotassium 4-[(4-nitrobenzoyl)amino]benzenesulfonic acid
PubChem CID54607027
Molecular FormulaC13H10KN2O6S+
Molecular Weight361.40 g/mol
Exact Mass360.99
IUPAC Namepotassium 4-[(4-nitrobenzoyl)amino]benzenesulfonic acid
SMILESO=C(Nc1ccc(S(=O)(=O)O)cc1)c1ccc([N+](=O)[O-])cc1.[K+]
InChIInChI=1S/C13H10N2O6S.K/c16-13(9-1-5-11(6-2-9)15(17)18)14-10-3-7-12(8-4-10)22(19,20)21;/h1-8H,(H,14,16)(H,19,20,21);/q;+1
InChIKeyXBYKUXSHPLRLDZ-UHFFFAOYSA-N
XLogP-0.90
TPSA126.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 5-0.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

4-fluoro-N-[4-(4-nitrophenyl)sulfonylphenyl]benzamide
CID 8922506
N-[4-(dimethylsulfamoyl)phenyl]-4-nitrobenzamide
CID 2672860
N-(4-nitrophenyl)-4-piperidin-1-ylsulfonylbenzamide
CID 2965881
N-[4-(benzenesulfonamido)phenyl]-4-nitrobenzamide
CID 4230434
N-[4-(diaminomethylideneamino)sulfonylphenyl]-4-nitrobenzamide
CID 2289055
4-nitrobenzenesulfonic acid
CID 160847002
4-morpholin-4-ylsulfonyl-N-(4-nitrophenyl)benzamide
CID 4282639
4-[(4-methyl-3-nitrobenzoyl)amino]benzenesulfonic acid
CID 3019589
4-(2,2-dimethylpropanoylamino)-N-(4-nitrophenyl)benzamide
CID 2866891
4-(ethylamino)-N-(4-nitrophenyl)benzamide
CID 62165605
N-(4-methoxyphenyl)-4-nitrobenzamide
CID 532159
4-fluoro-N-[4-(4-nitrophenyl)phenyl]benzamide
CID 579434

Frequently Asked Questions

What is the IUPAC name of potassium 4-[(4-nitrobenzoyl)amino]benzenesulfonic acid?
The IUPAC name of potassium 4-[(4-nitrobenzoyl)amino]benzenesulfonic acid (CID 54607027) is potassium 4-[(4-nitrobenzoyl)amino]benzenesulfonic acid.
What is the SMILES notation for potassium 4-[(4-nitrobenzoyl)amino]benzenesulfonic acid?
The canonical SMILES for potassium 4-[(4-nitrobenzoyl)amino]benzenesulfonic acid is O=C(Nc1ccc(S(=O)(=O)O)cc1)c1ccc([N+](=O)[O-])cc1.[K+].
What is the InChIKey of potassium 4-[(4-nitrobenzoyl)amino]benzenesulfonic acid?
The InChIKey is XBYKUXSHPLRLDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O6S.K/c16-13(9-1-5-11(6-2-9)15(17)18)14-10-3-7-12(8-4-10)22(19,20)21;/h1-8H,(H,14,16)(H,19,20,21);/q;+1.
What are the key properties of potassium 4-[(4-nitrobenzoyl)amino]benzenesulfonic acid?
potassium 4-[(4-nitrobenzoyl)amino]benzenesulfonic acid has a molecular weight of 361.40 g/mol, XLogP of -0.90, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 4-[(4-nitrobenzoyl)amino]benzenesulfonic acid is sourced from PubChem (CID 54607027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).