sodium 2-[3-[[4-[2-(benzylcarbamoylsulfamoyl)phenyl]phenyl]methyl]-2-(1-hydroxyhexyl)-5-methylsulfanylimidazol-4-yl]acetate

C33H37N4NaO6S2 — CID 23693680

IUPACsodium 2-[3-[[4-[2-(benzylcarbamoylsulfamoyl)phenyl]phenyl]methyl]-2-(1-hydroxyhexyl)-5-methylsulfanylimidazol-4-yl]acetate
SMILESCCCCCC(O)c1nc(SC)c(CC(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)NCc2ccccc2)cc1.[Na+]
InChIInChI=1S/C33H38N4O6S2.Na/c1-3-4-6-14-28(38)31-35-32(44-2)27(20-30(39)40)37(31)22-24-16-18-25(19-17-24)26-13-9-10-15-29(26)45(42,43)36-33(41)34-21-23-11-7-5-8-12-23;/h5,7-13,15-19,28,38H,3-4,6,14,20-22H2,1-2H3,(H,39,40)(H2,34,36,41);/q;+1/p-1
InChIKeyIVVQHBQNBIBEOS-UHFFFAOYSA-M
MW672.81 g/mol
LogP1.42
Rot. Bonds15

About sodium 2-[3-[[4-[2-(benzylcarbamoylsulfamoyl)phenyl]phenyl]methyl]-2-(1-hydroxyhexyl)-5-methylsulfanylimidazol-4-yl]acetate

sodium 2-[3-[[4-[2-(benzylcarbamoylsulfamoyl)phenyl]phenyl]methyl]-2-(1-hydroxyhexyl)-5-methylsulfanylimidazol-4-yl]acetate (PubChem CID 23693680) has the molecular formula C33H37N4NaO6S2 and a molecular weight of 672.81 g/mol. Its IUPAC name is sodium 2-[3-[[4-[2-(benzylcarbamoylsulfamoyl)phenyl]phenyl]methyl]-2-(1-hydroxyhexyl)-5-methylsulfanylimidazol-4-yl]acetate.

Molecular Properties

Compound Namesodium 2-[3-[[4-[2-(benzylcarbamoylsulfamoyl)phenyl]phenyl]methyl]-2-(1-hydroxyhexyl)-5-methylsulfanylimidazol-4-yl]acetate
PubChem CID23693680
Molecular FormulaC33H37N4NaO6S2
Molecular Weight672.81 g/mol
Exact Mass672.21
IUPAC Namesodium 2-[3-[[4-[2-(benzylcarbamoylsulfamoyl)phenyl]phenyl]methyl]-2-(1-hydroxyhexyl)-5-methylsulfanylimidazol-4-yl]acetate
SMILESCCCCCC(O)c1nc(SC)c(CC(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)NCc2ccccc2)cc1.[Na+]
InChIInChI=1S/C33H38N4O6S2.Na/c1-3-4-6-14-28(38)31-35-32(44-2)27(20-30(39)40)37(31)22-24-16-18-25(19-17-24)26-13-9-10-15-29(26)45(42,43)36-33(41)34-21-23-11-7-5-8-12-23;/h5,7-13,15-19,28,38H,3-4,6,14,20-22H2,1-2H3,(H,39,40)(H2,34,36,41);/q;+1/p-1
InChIKeyIVVQHBQNBIBEOS-UHFFFAOYSA-M
XLogP1.42
TPSA153.45 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500672.81
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 2-[3-[[4-[2-(benzylcarbamoylsulfamoyl)phenyl]phenyl]methyl]-2-(1-hydroxyhexyl)-5-methylsulfanylimidazol-4-yl]acetate?
The IUPAC name of sodium 2-[3-[[4-[2-(benzylcarbamoylsulfamoyl)phenyl]phenyl]methyl]-2-(1-hydroxyhexyl)-5-methylsulfanylimidazol-4-yl]acetate (CID 23693680) is sodium 2-[3-[[4-[2-(benzylcarbamoylsulfamoyl)phenyl]phenyl]methyl]-2-(1-hydroxyhexyl)-5-methylsulfanylimidazol-4-yl]acetate.
What is the SMILES notation for sodium 2-[3-[[4-[2-(benzylcarbamoylsulfamoyl)phenyl]phenyl]methyl]-2-(1-hydroxyhexyl)-5-methylsulfanylimidazol-4-yl]acetate?
The canonical SMILES for sodium 2-[3-[[4-[2-(benzylcarbamoylsulfamoyl)phenyl]phenyl]methyl]-2-(1-hydroxyhexyl)-5-methylsulfanylimidazol-4-yl]acetate is CCCCCC(O)c1nc(SC)c(CC(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)NCc2ccccc2)cc1.[Na+].
What is the InChIKey of sodium 2-[3-[[4-[2-(benzylcarbamoylsulfamoyl)phenyl]phenyl]methyl]-2-(1-hydroxyhexyl)-5-methylsulfanylimidazol-4-yl]acetate?
The InChIKey is IVVQHBQNBIBEOS-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H38N4O6S2.Na/c1-3-4-6-14-28(38)31-35-32(44-2)27(20-30(39)40)37(31)22-24-16-18-25(19-17-24)26-13-9-10-15-29(26)45(42,43)36-33(41)34-21-23-11-7-5-8-12-23;/h5,7-13,15-19,28,38H,3-4,6,14,20-22H2,1-2H3,(H,39,40)(H2,34,36,41);/q;+1/p-1.
What are the key properties of sodium 2-[3-[[4-[2-(benzylcarbamoylsulfamoyl)phenyl]phenyl]methyl]-2-(1-hydroxyhexyl)-5-methylsulfanylimidazol-4-yl]acetate?
sodium 2-[3-[[4-[2-(benzylcarbamoylsulfamoyl)phenyl]phenyl]methyl]-2-(1-hydroxyhexyl)-5-methylsulfanylimidazol-4-yl]acetate has a molecular weight of 672.81 g/mol, XLogP of 1.42, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[3-[[4-[2-(benzylcarbamoylsulfamoyl)phenyl]phenyl]methyl]-2-(1-hydroxyhexyl)-5-methylsulfanylimidazol-4-yl]acetate is sourced from PubChem (CID 23693680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).