sodium (4-aminophenyl)sulfonyl-(5-methoxypyrimidin-2-yl)azanide

C11H11N4NaO3S — CID 42628988

IUPACsodium (4-aminophenyl)sulfonyl-(5-methoxypyrimidin-2-yl)azanide
SMILESCOc1cnc([N-]S(=O)(=O)c2ccc(N)cc2)nc1.[Na+]
InChIInChI=1S/C11H11N4O3S.Na/c1-18-9-6-13-11(14-7-9)15-19(16,17)10-4-2-8(12)3-5-10;/h2-7H,12H2,1H3;/q-1;+1
InChIKeyLBCSHRNIIWKVRX-UHFFFAOYSA-N
MW302.29 g/mol
LogP-1.53
Rot. Bonds4

About sodium (4-aminophenyl)sulfonyl-(5-methoxypyrimidin-2-yl)azanide

sodium (4-aminophenyl)sulfonyl-(5-methoxypyrimidin-2-yl)azanide (PubChem CID 42628988) has the molecular formula C11H11N4NaO3S and a molecular weight of 302.29 g/mol. Its IUPAC name is sodium (4-aminophenyl)sulfonyl-(5-methoxypyrimidin-2-yl)azanide.

Molecular Properties

Compound Namesodium (4-aminophenyl)sulfonyl-(5-methoxypyrimidin-2-yl)azanide
PubChem CID42628988
Molecular FormulaC11H11N4NaO3S
Molecular Weight302.29 g/mol
Exact Mass302.04
IUPAC Namesodium (4-aminophenyl)sulfonyl-(5-methoxypyrimidin-2-yl)azanide
SMILESCOc1cnc([N-]S(=O)(=O)c2ccc(N)cc2)nc1.[Na+]
InChIInChI=1S/C11H11N4O3S.Na/c1-18-9-6-13-11(14-7-9)15-19(16,17)10-4-2-8(12)3-5-10;/h2-7H,12H2,1H3;/q-1;+1
InChIKeyLBCSHRNIIWKVRX-UHFFFAOYSA-N
XLogP-1.53
TPSA109.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.29
LogP ≤ 5-1.53
H-Bond Donors ≤ 51
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 sodium (4-aminophenyl)sulfonyl-(5-methoxypyrimidin-2-yl)azanide?
The IUPAC name of sodium (4-aminophenyl)sulfonyl-(5-methoxypyrimidin-2-yl)azanide (CID 42628988) is sodium (4-aminophenyl)sulfonyl-(5-methoxypyrimidin-2-yl)azanide.
What is the SMILES notation for sodium (4-aminophenyl)sulfonyl-(5-methoxypyrimidin-2-yl)azanide?
The canonical SMILES for sodium (4-aminophenyl)sulfonyl-(5-methoxypyrimidin-2-yl)azanide is COc1cnc([N-]S(=O)(=O)c2ccc(N)cc2)nc1.[Na+].
What is the InChIKey of sodium (4-aminophenyl)sulfonyl-(5-methoxypyrimidin-2-yl)azanide?
The InChIKey is LBCSHRNIIWKVRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N4O3S.Na/c1-18-9-6-13-11(14-7-9)15-19(16,17)10-4-2-8(12)3-5-10;/h2-7H,12H2,1H3;/q-1;+1.
What are the key properties of sodium (4-aminophenyl)sulfonyl-(5-methoxypyrimidin-2-yl)azanide?
sodium (4-aminophenyl)sulfonyl-(5-methoxypyrimidin-2-yl)azanide has a molecular weight of 302.29 g/mol, XLogP of -1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (4-aminophenyl)sulfonyl-(5-methoxypyrimidin-2-yl)azanide is sourced from PubChem (CID 42628988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).