3-(furan-2-ylmethylsulfamoyl)-4-(3-hydroxypropylamino)benzoic acid

C15H18N2O6S — CID 99979688

IUPAC3-(furan-2-ylmethylsulfamoyl)-4-(3-hydroxypropylamino)benzoic acid
SMILESO=C(O)c1ccc(NCCCO)c(S(=O)(=O)NCc2ccco2)c1
InChIInChI=1S/C15H18N2O6S/c18-7-2-6-16-13-5-4-11(15(19)20)9-14(13)24(21,22)17-10-12-3-1-8-23-12/h1,3-5,8-9,16-18H,2,6-7,10H2,(H,19,20)
InChIKeyWJLXYQIIVOSYSR-UHFFFAOYSA-N
MW354.38 g/mol
LogP1.25
Rot. Bonds9

About 3-(furan-2-ylmethylsulfamoyl)-4-(3-hydroxypropylamino)benzoic acid

3-(furan-2-ylmethylsulfamoyl)-4-(3-hydroxypropylamino)benzoic acid (PubChem CID 99979688) has the molecular formula C15H18N2O6S and a molecular weight of 354.38 g/mol. Its IUPAC name is 3-(furan-2-ylmethylsulfamoyl)-4-(3-hydroxypropylamino)benzoic acid.

Molecular Properties

Compound Name3-(furan-2-ylmethylsulfamoyl)-4-(3-hydroxypropylamino)benzoic acid
PubChem CID99979688
Molecular FormulaC15H18N2O6S
Molecular Weight354.38 g/mol
Exact Mass354.09
IUPAC Name3-(furan-2-ylmethylsulfamoyl)-4-(3-hydroxypropylamino)benzoic acid
SMILESO=C(O)c1ccc(NCCCO)c(S(=O)(=O)NCc2ccco2)c1
InChIInChI=1S/C15H18N2O6S/c18-7-2-6-16-13-5-4-11(15(19)20)9-14(13)24(21,22)17-10-12-3-1-8-23-12/h1,3-5,8-9,16-18H,2,6-7,10H2,(H,19,20)
InChIKeyWJLXYQIIVOSYSR-UHFFFAOYSA-N
XLogP1.25
TPSA128.87 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.38
LogP ≤ 51.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(furan-2-ylmethylsulfamoyl)-4-(2-methoxyethylamino)benzoic acid
CID 99979694
3-(furan-2-ylmethylsulfamoyl)-4-(propan-2-ylamino)benzoic acid
CID 99979635
4-(furan-2-ylmethylamino)-3-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzoic acid
CID 99979922
3-(furan-2-ylmethylsulfamoyl)benzoic acid
CID 972732
3-(ethylsulfamoyl)-4-(2-hydroxyethylamino)benzoic acid
CID 99977266
4-(3-hydroxypropylamino)-3-[[(1R)-1-phenylethyl]sulfamoyl]benzoic acid
CID 99979178
4-(3-hydroxypropylamino)-3-[[(1S)-1-phenylethyl]sulfamoyl]benzoic acid
CID 99979182
3-(3-hydroxypropylsulfamoyl)-4-[[(1R)-1-phenylethyl]amino]benzoic acid
CID 99978739
4-(2-phenylethylamino)-3-(2-phenylethylsulfamoyl)benzoic acid
CID 99979352
4-(butylamino)-3-(2-methylpropylsulfamoyl)benzoic acid
CID 99977684
5-acetyl-N-(furan-2-ylmethyl)-2-methoxybenzenesulfonamide
CID 39445497
3-(3-hydroxypropylsulfamoyl)-4-[[(2R)-pentan-2-yl]amino]benzoic acid
CID 99978782

Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-ylmethylsulfamoyl)-4-(3-hydroxypropylamino)benzoic acid?
The IUPAC name of 3-(furan-2-ylmethylsulfamoyl)-4-(3-hydroxypropylamino)benzoic acid (CID 99979688) is 3-(furan-2-ylmethylsulfamoyl)-4-(3-hydroxypropylamino)benzoic acid.
What is the SMILES notation for 3-(furan-2-ylmethylsulfamoyl)-4-(3-hydroxypropylamino)benzoic acid?
The canonical SMILES for 3-(furan-2-ylmethylsulfamoyl)-4-(3-hydroxypropylamino)benzoic acid is O=C(O)c1ccc(NCCCO)c(S(=O)(=O)NCc2ccco2)c1.
What is the InChIKey of 3-(furan-2-ylmethylsulfamoyl)-4-(3-hydroxypropylamino)benzoic acid?
The InChIKey is WJLXYQIIVOSYSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O6S/c18-7-2-6-16-13-5-4-11(15(19)20)9-14(13)24(21,22)17-10-12-3-1-8-23-12/h1,3-5,8-9,16-18H,2,6-7,10H2,(H,19,20).
What are the key properties of 3-(furan-2-ylmethylsulfamoyl)-4-(3-hydroxypropylamino)benzoic acid?
3-(furan-2-ylmethylsulfamoyl)-4-(3-hydroxypropylamino)benzoic acid has a molecular weight of 354.38 g/mol, XLogP of 1.25, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-ylmethylsulfamoyl)-4-(3-hydroxypropylamino)benzoic acid is sourced from PubChem (CID 99979688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).