3-[4-[[5-(diethylsulfamoyl)-2-ethoxyphenyl]sulfamoyl]phenyl]propanoic acid

C21H28N2O7S2 — CID 16609050

IUPAC3-[4-[[5-(diethylsulfamoyl)-2-ethoxyphenyl]sulfamoyl]phenyl]propanoic acid
SMILESCCOc1ccc(S(=O)(=O)N(CC)CC)cc1NS(=O)(=O)c1ccc(CCC(=O)O)cc1
InChIInChI=1S/C21H28N2O7S2/c1-4-23(5-2)32(28,29)18-12-13-20(30-6-3)19(15-18)22-31(26,27)17-10-7-16(8-11-17)9-14-21(24)25/h7-8,10-13,15,22H,4-6,9,14H2,1-3H3,(H,24,25)
InChIKeyXMTRQJLTORIQSP-UHFFFAOYSA-N
MW484.60 g/mol
LogP2.93
Rot. Bonds12

About 3-[4-[[5-(diethylsulfamoyl)-2-ethoxyphenyl]sulfamoyl]phenyl]propanoic acid

3-[4-[[5-(diethylsulfamoyl)-2-ethoxyphenyl]sulfamoyl]phenyl]propanoic acid (PubChem CID 16609050) has the molecular formula C21H28N2O7S2 and a molecular weight of 484.60 g/mol. Its IUPAC name is 3-[4-[[5-(diethylsulfamoyl)-2-ethoxyphenyl]sulfamoyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[5-(diethylsulfamoyl)-2-ethoxyphenyl]sulfamoyl]phenyl]propanoic acid
PubChem CID16609050
Molecular FormulaC21H28N2O7S2
Molecular Weight484.60 g/mol
Exact Mass484.13
IUPAC Name3-[4-[[5-(diethylsulfamoyl)-2-ethoxyphenyl]sulfamoyl]phenyl]propanoic acid
SMILESCCOc1ccc(S(=O)(=O)N(CC)CC)cc1NS(=O)(=O)c1ccc(CCC(=O)O)cc1
InChIInChI=1S/C21H28N2O7S2/c1-4-23(5-2)32(28,29)18-12-13-20(30-6-3)19(15-18)22-31(26,27)17-10-7-16(8-11-17)9-14-21(24)25/h7-8,10-13,15,22H,4-6,9,14H2,1-3H3,(H,24,25)
InChIKeyXMTRQJLTORIQSP-UHFFFAOYSA-N
XLogP2.93
TPSA130.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.60
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[5-(diethylsulfamoyl)-2-ethoxyphenyl]sulfamoyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[[5-(diethylsulfamoyl)-2-ethoxyphenyl]sulfamoyl]phenyl]propanoic acid (CID 16609050) is 3-[4-[[5-(diethylsulfamoyl)-2-ethoxyphenyl]sulfamoyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[5-(diethylsulfamoyl)-2-ethoxyphenyl]sulfamoyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[[5-(diethylsulfamoyl)-2-ethoxyphenyl]sulfamoyl]phenyl]propanoic acid is CCOc1ccc(S(=O)(=O)N(CC)CC)cc1NS(=O)(=O)c1ccc(CCC(=O)O)cc1.
What is the InChIKey of 3-[4-[[5-(diethylsulfamoyl)-2-ethoxyphenyl]sulfamoyl]phenyl]propanoic acid?
The InChIKey is XMTRQJLTORIQSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O7S2/c1-4-23(5-2)32(28,29)18-12-13-20(30-6-3)19(15-18)22-31(26,27)17-10-7-16(8-11-17)9-14-21(24)25/h7-8,10-13,15,22H,4-6,9,14H2,1-3H3,(H,24,25).
What are the key properties of 3-[4-[[5-(diethylsulfamoyl)-2-ethoxyphenyl]sulfamoyl]phenyl]propanoic acid?
3-[4-[[5-(diethylsulfamoyl)-2-ethoxyphenyl]sulfamoyl]phenyl]propanoic acid has a molecular weight of 484.60 g/mol, XLogP of 2.93, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[5-(diethylsulfamoyl)-2-ethoxyphenyl]sulfamoyl]phenyl]propanoic acid is sourced from PubChem (CID 16609050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).