sodium (4-aminophenyl)sulfonyl-methoxycarbonylazanide

C8H9N2NaO4S — CID 13389335

IUPACsodium (4-aminophenyl)sulfonyl-methoxycarbonylazanide
SMILESCOC(=O)[N-]S(=O)(=O)c1ccc(N)cc1.[Na+]
InChIInChI=1S/C8H10N2O4S.Na/c1-14-8(11)10-15(12,13)7-4-2-6(9)3-5-7;/h2-5H,9H2,1H3,(H,10,11);/q;+1/p-1
InChIKeyPEXLHWBDBQUUOG-UHFFFAOYSA-M
MW252.23 g/mol
LogP-1.90
Rot. Bonds2

About sodium (4-aminophenyl)sulfonyl-methoxycarbonylazanide

sodium (4-aminophenyl)sulfonyl-methoxycarbonylazanide (PubChem CID 13389335) has the molecular formula C8H9N2NaO4S and a molecular weight of 252.23 g/mol. Its IUPAC name is sodium (4-aminophenyl)sulfonyl-methoxycarbonylazanide.

Molecular Properties

Compound Namesodium (4-aminophenyl)sulfonyl-methoxycarbonylazanide
PubChem CID13389335
Molecular FormulaC8H9N2NaO4S
Molecular Weight252.23 g/mol
Exact Mass252.02
IUPAC Namesodium (4-aminophenyl)sulfonyl-methoxycarbonylazanide
SMILESCOC(=O)[N-]S(=O)(=O)c1ccc(N)cc1.[Na+]
InChIInChI=1S/C8H10N2O4S.Na/c1-14-8(11)10-15(12,13)7-4-2-6(9)3-5-7;/h2-5H,9H2,1H3,(H,10,11);/q;+1/p-1
InChIKeyPEXLHWBDBQUUOG-UHFFFAOYSA-M
XLogP-1.90
TPSA100.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.23
LogP ≤ 5-1.90
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-methoxycarbonylazanide?
The IUPAC name of sodium (4-aminophenyl)sulfonyl-methoxycarbonylazanide (CID 13389335) is sodium (4-aminophenyl)sulfonyl-methoxycarbonylazanide.
What is the SMILES notation for sodium (4-aminophenyl)sulfonyl-methoxycarbonylazanide?
The canonical SMILES for sodium (4-aminophenyl)sulfonyl-methoxycarbonylazanide is COC(=O)[N-]S(=O)(=O)c1ccc(N)cc1.[Na+].
What is the InChIKey of sodium (4-aminophenyl)sulfonyl-methoxycarbonylazanide?
The InChIKey is PEXLHWBDBQUUOG-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H10N2O4S.Na/c1-14-8(11)10-15(12,13)7-4-2-6(9)3-5-7;/h2-5H,9H2,1H3,(H,10,11);/q;+1/p-1.
What are the key properties of sodium (4-aminophenyl)sulfonyl-methoxycarbonylazanide?
sodium (4-aminophenyl)sulfonyl-methoxycarbonylazanide has a molecular weight of 252.23 g/mol, XLogP of -1.90, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (4-aminophenyl)sulfonyl-methoxycarbonylazanide is sourced from PubChem (CID 13389335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).