3-amino-4-pyrimidin-4-ylsulfanylbenzenesulfonamide

C10H10N4O2S2 — CID 63698145

IUPAC3-amino-4-pyrimidin-4-ylsulfanylbenzenesulfonamide
SMILESNc1cc(S(N)(=O)=O)ccc1Sc1ccncn1
InChIInChI=1S/C10H10N4O2S2/c11-8-5-7(18(12,15)16)1-2-9(8)17-10-3-4-13-6-14-10/h1-6H,11H2,(H2,12,15,16)
InChIKeyVCXQTKNSQDWKCK-UHFFFAOYSA-N
MW282.35 g/mol
LogP0.86
Rot. Bonds3

About 3-amino-4-pyrimidin-4-ylsulfanylbenzenesulfonamide

3-amino-4-pyrimidin-4-ylsulfanylbenzenesulfonamide (PubChem CID 63698145) has the molecular formula C10H10N4O2S2 and a molecular weight of 282.35 g/mol. Its IUPAC name is 3-amino-4-pyrimidin-4-ylsulfanylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-pyrimidin-4-ylsulfanylbenzenesulfonamide
PubChem CID63698145
Molecular FormulaC10H10N4O2S2
Molecular Weight282.35 g/mol
Exact Mass282.02
IUPAC Name3-amino-4-pyrimidin-4-ylsulfanylbenzenesulfonamide
SMILESNc1cc(S(N)(=O)=O)ccc1Sc1ccncn1
InChIInChI=1S/C10H10N4O2S2/c11-8-5-7(18(12,15)16)1-2-9(8)17-10-3-4-13-6-14-10/h1-6H,11H2,(H2,12,15,16)
InChIKeyVCXQTKNSQDWKCK-UHFFFAOYSA-N
XLogP0.86
TPSA111.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.35
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-pyrimidin-4-ylsulfanylbenzenesulfonamide?
The IUPAC name of 3-amino-4-pyrimidin-4-ylsulfanylbenzenesulfonamide (CID 63698145) is 3-amino-4-pyrimidin-4-ylsulfanylbenzenesulfonamide.
What is the SMILES notation for 3-amino-4-pyrimidin-4-ylsulfanylbenzenesulfonamide?
The canonical SMILES for 3-amino-4-pyrimidin-4-ylsulfanylbenzenesulfonamide is Nc1cc(S(N)(=O)=O)ccc1Sc1ccncn1.
What is the InChIKey of 3-amino-4-pyrimidin-4-ylsulfanylbenzenesulfonamide?
The InChIKey is VCXQTKNSQDWKCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O2S2/c11-8-5-7(18(12,15)16)1-2-9(8)17-10-3-4-13-6-14-10/h1-6H,11H2,(H2,12,15,16).
What are the key properties of 3-amino-4-pyrimidin-4-ylsulfanylbenzenesulfonamide?
3-amino-4-pyrimidin-4-ylsulfanylbenzenesulfonamide has a molecular weight of 282.35 g/mol, XLogP of 0.86, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-pyrimidin-4-ylsulfanylbenzenesulfonamide is sourced from PubChem (CID 63698145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).