2,5-dimethyl-4-(3-phenylmethoxypropylsulfamoyl)furan-3-carboxylic acid

C17H21NO6S — CID 122198787

IUPAC2,5-dimethyl-4-(3-phenylmethoxypropylsulfamoyl)furan-3-carboxylic acid
SMILESCc1oc(C)c(S(=O)(=O)NCCCOCc2ccccc2)c1C(=O)O
InChIInChI=1S/C17H21NO6S/c1-12-15(17(19)20)16(13(2)24-12)25(21,22)18-9-6-10-23-11-14-7-4-3-5-8-14/h3-5,7-8,18H,6,9-11H2,1-2H3,(H,19,20)
InChIKeyZGAVJILRKRPIBN-UHFFFAOYSA-N
MW367.42 g/mol
LogP2.48
Rot. Bonds9

About 2,5-dimethyl-4-(3-phenylmethoxypropylsulfamoyl)furan-3-carboxylic acid

2,5-dimethyl-4-(3-phenylmethoxypropylsulfamoyl)furan-3-carboxylic acid (PubChem CID 122198787) has the molecular formula C17H21NO6S and a molecular weight of 367.42 g/mol. Its IUPAC name is 2,5-dimethyl-4-(3-phenylmethoxypropylsulfamoyl)furan-3-carboxylic acid.

Molecular Properties

Compound Name2,5-dimethyl-4-(3-phenylmethoxypropylsulfamoyl)furan-3-carboxylic acid
PubChem CID122198787
Molecular FormulaC17H21NO6S
Molecular Weight367.42 g/mol
Exact Mass367.11
IUPAC Name2,5-dimethyl-4-(3-phenylmethoxypropylsulfamoyl)furan-3-carboxylic acid
SMILESCc1oc(C)c(S(=O)(=O)NCCCOCc2ccccc2)c1C(=O)O
InChIInChI=1S/C17H21NO6S/c1-12-15(17(19)20)16(13(2)24-12)25(21,22)18-9-6-10-23-11-14-7-4-3-5-8-14/h3-5,7-8,18H,6,9-11H2,1-2H3,(H,19,20)
InChIKeyZGAVJILRKRPIBN-UHFFFAOYSA-N
XLogP2.48
TPSA105.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.42
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 2,5-dimethyl-4-(3-phenylmethoxypropylsulfamoyl)furan-3-carboxylic acid?
The IUPAC name of 2,5-dimethyl-4-(3-phenylmethoxypropylsulfamoyl)furan-3-carboxylic acid (CID 122198787) is 2,5-dimethyl-4-(3-phenylmethoxypropylsulfamoyl)furan-3-carboxylic acid.
What is the SMILES notation for 2,5-dimethyl-4-(3-phenylmethoxypropylsulfamoyl)furan-3-carboxylic acid?
The canonical SMILES for 2,5-dimethyl-4-(3-phenylmethoxypropylsulfamoyl)furan-3-carboxylic acid is Cc1oc(C)c(S(=O)(=O)NCCCOCc2ccccc2)c1C(=O)O.
What is the InChIKey of 2,5-dimethyl-4-(3-phenylmethoxypropylsulfamoyl)furan-3-carboxylic acid?
The InChIKey is ZGAVJILRKRPIBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO6S/c1-12-15(17(19)20)16(13(2)24-12)25(21,22)18-9-6-10-23-11-14-7-4-3-5-8-14/h3-5,7-8,18H,6,9-11H2,1-2H3,(H,19,20).
What are the key properties of 2,5-dimethyl-4-(3-phenylmethoxypropylsulfamoyl)furan-3-carboxylic acid?
2,5-dimethyl-4-(3-phenylmethoxypropylsulfamoyl)furan-3-carboxylic acid has a molecular weight of 367.42 g/mol, XLogP of 2.48, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-4-(3-phenylmethoxypropylsulfamoyl)furan-3-carboxylic acid is sourced from PubChem (CID 122198787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).