sodium (4-aminophenyl)sulfonyl-(4,6-dimethylpyrimidin-2-yl)azanide

C12H13N4NaO2S — CID 13456556

IUPACsodium (4-aminophenyl)sulfonyl-(4,6-dimethylpyrimidin-2-yl)azanide
SMILESCc1cc(C)nc([N-]S(=O)(=O)c2ccc(N)cc2)n1.[Na+]
InChIInChI=1S/C12H13N4O2S.Na/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11;/h3-7H,13H2,1-2H3;/q-1;+1
InChIKeyNGIVTUVVBWOTNT-UHFFFAOYSA-N
MW300.32 g/mol
LogP-0.93
Rot. Bonds3

About sodium (4-aminophenyl)sulfonyl-(4,6-dimethylpyrimidin-2-yl)azanide

sodium (4-aminophenyl)sulfonyl-(4,6-dimethylpyrimidin-2-yl)azanide (PubChem CID 13456556) has the molecular formula C12H13N4NaO2S and a molecular weight of 300.32 g/mol. Its IUPAC name is sodium (4-aminophenyl)sulfonyl-(4,6-dimethylpyrimidin-2-yl)azanide.

Molecular Properties

Compound Namesodium (4-aminophenyl)sulfonyl-(4,6-dimethylpyrimidin-2-yl)azanide
PubChem CID13456556
Molecular FormulaC12H13N4NaO2S
Molecular Weight300.32 g/mol
Exact Mass300.07
IUPAC Namesodium (4-aminophenyl)sulfonyl-(4,6-dimethylpyrimidin-2-yl)azanide
SMILESCc1cc(C)nc([N-]S(=O)(=O)c2ccc(N)cc2)n1.[Na+]
InChIInChI=1S/C12H13N4O2S.Na/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11;/h3-7H,13H2,1-2H3;/q-1;+1
InChIKeyNGIVTUVVBWOTNT-UHFFFAOYSA-N
XLogP-0.93
TPSA100.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 5-0.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium (4-aminophenyl)sulfonyl-(4,6-dimethylpyrimidin-2-yl)azanide?
The IUPAC name of sodium (4-aminophenyl)sulfonyl-(4,6-dimethylpyrimidin-2-yl)azanide (CID 13456556) is sodium (4-aminophenyl)sulfonyl-(4,6-dimethylpyrimidin-2-yl)azanide.
What is the SMILES notation for sodium (4-aminophenyl)sulfonyl-(4,6-dimethylpyrimidin-2-yl)azanide?
The canonical SMILES for sodium (4-aminophenyl)sulfonyl-(4,6-dimethylpyrimidin-2-yl)azanide is Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(N)cc2)n1.[Na+].
What is the InChIKey of sodium (4-aminophenyl)sulfonyl-(4,6-dimethylpyrimidin-2-yl)azanide?
The InChIKey is NGIVTUVVBWOTNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N4O2S.Na/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11;/h3-7H,13H2,1-2H3;/q-1;+1.
What are the key properties of sodium (4-aminophenyl)sulfonyl-(4,6-dimethylpyrimidin-2-yl)azanide?
sodium (4-aminophenyl)sulfonyl-(4,6-dimethylpyrimidin-2-yl)azanide has a molecular weight of 300.32 g/mol, XLogP of -0.93, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (4-aminophenyl)sulfonyl-(4,6-dimethylpyrimidin-2-yl)azanide is sourced from PubChem (CID 13456556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).