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

C12H13N4NaO4S — CID 13384041

IUPACsodium (4-aminophenyl)sulfonyl-(2,6-dimethoxypyrimidin-4-yl)azanide
SMILESCOc1cc([N-]S(=O)(=O)c2ccc(N)cc2)nc(OC)n1.[Na+]
InChIInChI=1S/C12H13N4O4S.Na/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9;/h3-7H,13H2,1-2H3;/q-1;+1
InChIKeyDQDZQHMCPDUUPC-UHFFFAOYSA-N
MW332.32 g/mol
LogP-1.53
Rot. Bonds5

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

sodium (4-aminophenyl)sulfonyl-(2,6-dimethoxypyrimidin-4-yl)azanide (PubChem CID 13384041) has the molecular formula C12H13N4NaO4S and a molecular weight of 332.32 g/mol. Its IUPAC name is sodium (4-aminophenyl)sulfonyl-(2,6-dimethoxypyrimidin-4-yl)azanide.

Molecular Properties

Compound Namesodium (4-aminophenyl)sulfonyl-(2,6-dimethoxypyrimidin-4-yl)azanide
PubChem CID13384041
Molecular FormulaC12H13N4NaO4S
Molecular Weight332.32 g/mol
Exact Mass332.06
IUPAC Namesodium (4-aminophenyl)sulfonyl-(2,6-dimethoxypyrimidin-4-yl)azanide
SMILESCOc1cc([N-]S(=O)(=O)c2ccc(N)cc2)nc(OC)n1.[Na+]
InChIInChI=1S/C12H13N4O4S.Na/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9;/h3-7H,13H2,1-2H3;/q-1;+1
InChIKeyDQDZQHMCPDUUPC-UHFFFAOYSA-N
XLogP-1.53
TPSA118.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.32
LogP ≤ 5-1.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(2,6-dimethoxypyrimidin-4-yl)azanide?
The IUPAC name of sodium (4-aminophenyl)sulfonyl-(2,6-dimethoxypyrimidin-4-yl)azanide (CID 13384041) is sodium (4-aminophenyl)sulfonyl-(2,6-dimethoxypyrimidin-4-yl)azanide.
What is the SMILES notation for sodium (4-aminophenyl)sulfonyl-(2,6-dimethoxypyrimidin-4-yl)azanide?
The canonical SMILES for sodium (4-aminophenyl)sulfonyl-(2,6-dimethoxypyrimidin-4-yl)azanide is COc1cc([N-]S(=O)(=O)c2ccc(N)cc2)nc(OC)n1.[Na+].
What is the InChIKey of sodium (4-aminophenyl)sulfonyl-(2,6-dimethoxypyrimidin-4-yl)azanide?
The InChIKey is DQDZQHMCPDUUPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N4O4S.Na/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9;/h3-7H,13H2,1-2H3;/q-1;+1.
What are the key properties of sodium (4-aminophenyl)sulfonyl-(2,6-dimethoxypyrimidin-4-yl)azanide?
sodium (4-aminophenyl)sulfonyl-(2,6-dimethoxypyrimidin-4-yl)azanide has a molecular weight of 332.32 g/mol, XLogP of -1.53, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (4-aminophenyl)sulfonyl-(2,6-dimethoxypyrimidin-4-yl)azanide is sourced from PubChem (CID 13384041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).