2-(3-aminopropoxy)-4-(benzenesulfonylmethyl)-3-(furan-3-yl)benzoic acid

C21H21NO6S — CID 67107665

IUPAC2-(3-aminopropoxy)-4-(benzenesulfonylmethyl)-3-(furan-3-yl)benzoic acid
SMILESNCCCOc1c(C(=O)O)ccc(CS(=O)(=O)c2ccccc2)c1-c1ccoc1
InChIInChI=1S/C21H21NO6S/c22-10-4-11-28-20-18(21(23)24)8-7-16(19(20)15-9-12-27-13-15)14-29(25,26)17-5-2-1-3-6-17/h1-3,5-9,12-13H,4,10-11,14,22H2,(H,23,24)
InChIKeyZWJVCPWHBCLBIW-UHFFFAOYSA-N
MW415.47 g/mol
LogP3.35
Rot. Bonds9

About 2-(3-aminopropoxy)-4-(benzenesulfonylmethyl)-3-(furan-3-yl)benzoic acid

2-(3-aminopropoxy)-4-(benzenesulfonylmethyl)-3-(furan-3-yl)benzoic acid (PubChem CID 67107665) has the molecular formula C21H21NO6S and a molecular weight of 415.47 g/mol. Its IUPAC name is 2-(3-aminopropoxy)-4-(benzenesulfonylmethyl)-3-(furan-3-yl)benzoic acid.

Molecular Properties

Compound Name2-(3-aminopropoxy)-4-(benzenesulfonylmethyl)-3-(furan-3-yl)benzoic acid
PubChem CID67107665
Molecular FormulaC21H21NO6S
Molecular Weight415.47 g/mol
Exact Mass415.11
IUPAC Name2-(3-aminopropoxy)-4-(benzenesulfonylmethyl)-3-(furan-3-yl)benzoic acid
SMILESNCCCOc1c(C(=O)O)ccc(CS(=O)(=O)c2ccccc2)c1-c1ccoc1
InChIInChI=1S/C21H21NO6S/c22-10-4-11-28-20-18(21(23)24)8-7-16(19(20)15-9-12-27-13-15)14-29(25,26)17-5-2-1-3-6-17/h1-3,5-9,12-13H,4,10-11,14,22H2,(H,23,24)
InChIKeyZWJVCPWHBCLBIW-UHFFFAOYSA-N
XLogP3.35
TPSA119.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(3-aminopropoxy)-4-(benzenesulfonylmethyl)-3-(furan-3-yl)benzoic acid?
The IUPAC name of 2-(3-aminopropoxy)-4-(benzenesulfonylmethyl)-3-(furan-3-yl)benzoic acid (CID 67107665) is 2-(3-aminopropoxy)-4-(benzenesulfonylmethyl)-3-(furan-3-yl)benzoic acid.
What is the SMILES notation for 2-(3-aminopropoxy)-4-(benzenesulfonylmethyl)-3-(furan-3-yl)benzoic acid?
The canonical SMILES for 2-(3-aminopropoxy)-4-(benzenesulfonylmethyl)-3-(furan-3-yl)benzoic acid is NCCCOc1c(C(=O)O)ccc(CS(=O)(=O)c2ccccc2)c1-c1ccoc1.
What is the InChIKey of 2-(3-aminopropoxy)-4-(benzenesulfonylmethyl)-3-(furan-3-yl)benzoic acid?
The InChIKey is ZWJVCPWHBCLBIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO6S/c22-10-4-11-28-20-18(21(23)24)8-7-16(19(20)15-9-12-27-13-15)14-29(25,26)17-5-2-1-3-6-17/h1-3,5-9,12-13H,4,10-11,14,22H2,(H,23,24).
What are the key properties of 2-(3-aminopropoxy)-4-(benzenesulfonylmethyl)-3-(furan-3-yl)benzoic acid?
2-(3-aminopropoxy)-4-(benzenesulfonylmethyl)-3-(furan-3-yl)benzoic acid has a molecular weight of 415.47 g/mol, XLogP of 3.35, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminopropoxy)-4-(benzenesulfonylmethyl)-3-(furan-3-yl)benzoic acid is sourced from PubChem (CID 67107665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).