sodium 3-[3-[(4-fluorophenyl)sulfamoyl]propyl]-6-propan-2-ylazulene-1-sulfonate

C22H23FNNaO5S2 — CID 139608186

IUPACsodium 3-[3-[(4-fluorophenyl)sulfamoyl]propyl]-6-propan-2-ylazulene-1-sulfonate
SMILESCC(C)c1ccc2c(CCCS(=O)(=O)Nc3ccc(F)cc3)cc(S(=O)(=O)[O-])c-2cc1.[Na+]
InChIInChI=1S/C22H24FNO5S2.Na/c1-15(2)16-5-11-20-17(14-22(31(27,28)29)21(20)12-6-16)4-3-13-30(25,26)24-19-9-7-18(23)8-10-19;/h5-12,14-15,24H,3-4,13H2,1-2H3,(H,27,28,29);/q;+1/p-1
InChIKeyAJCGWZUYDSLCRE-UHFFFAOYSA-M
MW487.55 g/mol
LogP1.34
Rot. Bonds8

About sodium 3-[3-[(4-fluorophenyl)sulfamoyl]propyl]-6-propan-2-ylazulene-1-sulfonate

sodium 3-[3-[(4-fluorophenyl)sulfamoyl]propyl]-6-propan-2-ylazulene-1-sulfonate (PubChem CID 139608186) has the molecular formula C22H23FNNaO5S2 and a molecular weight of 487.55 g/mol. Its IUPAC name is sodium 3-[3-[(4-fluorophenyl)sulfamoyl]propyl]-6-propan-2-ylazulene-1-sulfonate.

Molecular Properties

Compound Namesodium 3-[3-[(4-fluorophenyl)sulfamoyl]propyl]-6-propan-2-ylazulene-1-sulfonate
PubChem CID139608186
Molecular FormulaC22H23FNNaO5S2
Molecular Weight487.55 g/mol
Exact Mass487.09
IUPAC Namesodium 3-[3-[(4-fluorophenyl)sulfamoyl]propyl]-6-propan-2-ylazulene-1-sulfonate
SMILESCC(C)c1ccc2c(CCCS(=O)(=O)Nc3ccc(F)cc3)cc(S(=O)(=O)[O-])c-2cc1.[Na+]
InChIInChI=1S/C22H24FNO5S2.Na/c1-15(2)16-5-11-20-17(14-22(31(27,28)29)21(20)12-6-16)4-3-13-30(25,26)24-19-9-7-18(23)8-10-19;/h5-12,14-15,24H,3-4,13H2,1-2H3,(H,27,28,29);/q;+1/p-1
InChIKeyAJCGWZUYDSLCRE-UHFFFAOYSA-M
XLogP1.34
TPSA103.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.55
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 3-[3-[(4-fluorophenyl)sulfamoyl]propyl]-6-propan-2-ylazulene-1-sulfonate?
The IUPAC name of sodium 3-[3-[(4-fluorophenyl)sulfamoyl]propyl]-6-propan-2-ylazulene-1-sulfonate (CID 139608186) is sodium 3-[3-[(4-fluorophenyl)sulfamoyl]propyl]-6-propan-2-ylazulene-1-sulfonate.
What is the SMILES notation for sodium 3-[3-[(4-fluorophenyl)sulfamoyl]propyl]-6-propan-2-ylazulene-1-sulfonate?
The canonical SMILES for sodium 3-[3-[(4-fluorophenyl)sulfamoyl]propyl]-6-propan-2-ylazulene-1-sulfonate is CC(C)c1ccc2c(CCCS(=O)(=O)Nc3ccc(F)cc3)cc(S(=O)(=O)[O-])c-2cc1.[Na+].
What is the InChIKey of sodium 3-[3-[(4-fluorophenyl)sulfamoyl]propyl]-6-propan-2-ylazulene-1-sulfonate?
The InChIKey is AJCGWZUYDSLCRE-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H24FNO5S2.Na/c1-15(2)16-5-11-20-17(14-22(31(27,28)29)21(20)12-6-16)4-3-13-30(25,26)24-19-9-7-18(23)8-10-19;/h5-12,14-15,24H,3-4,13H2,1-2H3,(H,27,28,29);/q;+1/p-1.
What are the key properties of sodium 3-[3-[(4-fluorophenyl)sulfamoyl]propyl]-6-propan-2-ylazulene-1-sulfonate?
sodium 3-[3-[(4-fluorophenyl)sulfamoyl]propyl]-6-propan-2-ylazulene-1-sulfonate has a molecular weight of 487.55 g/mol, XLogP of 1.34, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[3-[(4-fluorophenyl)sulfamoyl]propyl]-6-propan-2-ylazulene-1-sulfonate is sourced from PubChem (CID 139608186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).