sodium;4-(4-aminophenyl)sulfonylaniline;cyanate

C13H12N3NaO3S — CID 67466349

IUPACsodium;4-(4-aminophenyl)sulfonylaniline;cyanate
SMILESN#C[O-].Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1.[Na+]
InChIInChI=1S/C12H12N2O2S.CHNO.Na/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12;2-1-3;/h1-8H,13-14H2;3H;/q;;+1/p-1
InChIKeyJDFXKWXQCKZIGH-UHFFFAOYSA-M
MW313.31 g/mol
LogP-2.48
Rot. Bonds2

About sodium;4-(4-aminophenyl)sulfonylaniline;cyanate

sodium;4-(4-aminophenyl)sulfonylaniline;cyanate (PubChem CID 67466349) has the molecular formula C13H12N3NaO3S and a molecular weight of 313.31 g/mol. Its IUPAC name is sodium;4-(4-aminophenyl)sulfonylaniline;cyanate.

Molecular Properties

Compound Namesodium;4-(4-aminophenyl)sulfonylaniline;cyanate
PubChem CID67466349
Molecular FormulaC13H12N3NaO3S
Molecular Weight313.31 g/mol
Exact Mass313.05
IUPAC Namesodium;4-(4-aminophenyl)sulfonylaniline;cyanate
SMILESN#C[O-].Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1.[Na+]
InChIInChI=1S/C12H12N2O2S.CHNO.Na/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12;2-1-3;/h1-8H,13-14H2;3H;/q;;+1/p-1
InChIKeyJDFXKWXQCKZIGH-UHFFFAOYSA-M
XLogP-2.48
TPSA133.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 5-2.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

4-(4-aminophenyl)sulfonylaniline;dihydroiodide
CID 24833766
4-(4-aminophenyl)sulfonylaniline;ethanesulfonic acid
CID 506593
2-amino-5-(4-aminophenyl)sulfonylbenzonitrile
CID 19912886
4-[4-[2-[4-(4-aminophenyl)sulfonylphenyl]hydrazinyl]phenyl]sulfonylaniline
CID 125345696
4-(4-aminophenyl)sulfonylaniline;4-(4-chlorosulfonylphenyl)benzenesulfonyl chloride
CID 88770219
4-[4-(methylamino)phenyl]sulfonylaniline
CID 504062
4-[4-(dimethylamino)phenyl]sulfonylaniline
CID 516668
sodium;4-aminobenzenesulfonamide;hydride
CID 173094657
4-amino-N-[4-(4-aminophenyl)sulfonylphenyl]benzenesulfonamide
CID 13052807
4-(4-aminophenyl)sulfonyl-2,6-dimethylaniline
CID 134105336
4-[4-[4-[4-[4-(4-aminophenoxy)phenoxy]phenyl]sulfonylphenoxy]phenoxy]aniline;benzenesulfonylbenzene
CID 158973912
4-aminobenzenesulfonamide;azanylidyneazanium
CID 21219865

Frequently Asked Questions

What is the IUPAC name of sodium;4-(4-aminophenyl)sulfonylaniline;cyanate?
The IUPAC name of sodium;4-(4-aminophenyl)sulfonylaniline;cyanate (CID 67466349) is sodium;4-(4-aminophenyl)sulfonylaniline;cyanate.
What is the SMILES notation for sodium;4-(4-aminophenyl)sulfonylaniline;cyanate?
The canonical SMILES for sodium;4-(4-aminophenyl)sulfonylaniline;cyanate is N#C[O-].Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1.[Na+].
What is the InChIKey of sodium;4-(4-aminophenyl)sulfonylaniline;cyanate?
The InChIKey is JDFXKWXQCKZIGH-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H12N2O2S.CHNO.Na/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12;2-1-3;/h1-8H,13-14H2;3H;/q;;+1/p-1.
What are the key properties of sodium;4-(4-aminophenyl)sulfonylaniline;cyanate?
sodium;4-(4-aminophenyl)sulfonylaniline;cyanate has a molecular weight of 313.31 g/mol, XLogP of -2.48, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;4-(4-aminophenyl)sulfonylaniline;cyanate is sourced from PubChem (CID 67466349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).