2-amino-4-[(2-diazonio-5,6-difluoropyrimidin-4-yl)amino]benzenesulfonate

C10H6F2N6O3S — CID 172786915

IUPAC2-amino-4-[(2-diazonio-5,6-difluoropyrimidin-4-yl)amino]benzenesulfonate
SMILESN#[N+]c1nc(F)c(F)c(Nc2ccc(S(=O)(=O)[O-])c(N)c2)n1
InChIInChI=1S/C10H6F2N6O3S/c11-7-8(12)16-10(18-14)17-9(7)15-4-1-2-6(5(13)3-4)22(19,20)21/h1-3H,13H2,(H-,15,16,17,19,20,21)
InChIKeyPAGLWAJPXVSBMN-UHFFFAOYSA-N
MW328.26 g/mol
LogP1.47
Rot. Bonds3

About 2-amino-4-[(2-diazonio-5,6-difluoropyrimidin-4-yl)amino]benzenesulfonate

2-amino-4-[(2-diazonio-5,6-difluoropyrimidin-4-yl)amino]benzenesulfonate (PubChem CID 172786915) has the molecular formula C10H6F2N6O3S and a molecular weight of 328.26 g/mol. Its IUPAC name is 2-amino-4-[(2-diazonio-5,6-difluoropyrimidin-4-yl)amino]benzenesulfonate.

Molecular Properties

Compound Name2-amino-4-[(2-diazonio-5,6-difluoropyrimidin-4-yl)amino]benzenesulfonate
PubChem CID172786915
Molecular FormulaC10H6F2N6O3S
Molecular Weight328.26 g/mol
Exact Mass328.02
IUPAC Name2-amino-4-[(2-diazonio-5,6-difluoropyrimidin-4-yl)amino]benzenesulfonate
SMILESN#[N+]c1nc(F)c(F)c(Nc2ccc(S(=O)(=O)[O-])c(N)c2)n1
InChIInChI=1S/C10H6F2N6O3S/c11-7-8(12)16-10(18-14)17-9(7)15-4-1-2-6(5(13)3-4)22(19,20)21/h1-3H,13H2,(H-,15,16,17,19,20,21)
InChIKeyPAGLWAJPXVSBMN-UHFFFAOYSA-N
XLogP1.47
TPSA149.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.26
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Azo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[(2-diazonio-5,6-difluoropyrimidin-4-yl)amino]benzenesulfonate?
The IUPAC name of 2-amino-4-[(2-diazonio-5,6-difluoropyrimidin-4-yl)amino]benzenesulfonate (CID 172786915) is 2-amino-4-[(2-diazonio-5,6-difluoropyrimidin-4-yl)amino]benzenesulfonate.
What is the SMILES notation for 2-amino-4-[(2-diazonio-5,6-difluoropyrimidin-4-yl)amino]benzenesulfonate?
The canonical SMILES for 2-amino-4-[(2-diazonio-5,6-difluoropyrimidin-4-yl)amino]benzenesulfonate is N#[N+]c1nc(F)c(F)c(Nc2ccc(S(=O)(=O)[O-])c(N)c2)n1.
What is the InChIKey of 2-amino-4-[(2-diazonio-5,6-difluoropyrimidin-4-yl)amino]benzenesulfonate?
The InChIKey is PAGLWAJPXVSBMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F2N6O3S/c11-7-8(12)16-10(18-14)17-9(7)15-4-1-2-6(5(13)3-4)22(19,20)21/h1-3H,13H2,(H-,15,16,17,19,20,21).
What are the key properties of 2-amino-4-[(2-diazonio-5,6-difluoropyrimidin-4-yl)amino]benzenesulfonate?
2-amino-4-[(2-diazonio-5,6-difluoropyrimidin-4-yl)amino]benzenesulfonate has a molecular weight of 328.26 g/mol, XLogP of 1.47, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[(2-diazonio-5,6-difluoropyrimidin-4-yl)amino]benzenesulfonate is sourced from PubChem (CID 172786915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).