2-(furan-2-ylmethylamino)-5-(oxolan-2-ylmethylsulfamoyl)benzoic acid

C17H20N2O6S — CID 133144397

IUPAC2-(furan-2-ylmethylamino)-5-(oxolan-2-ylmethylsulfamoyl)benzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)NCC2CCCO2)ccc1NCc1ccco1
InChIInChI=1S/C17H20N2O6S/c20-17(21)15-9-14(26(22,23)19-11-13-4-2-8-25-13)5-6-16(15)18-10-12-3-1-7-24-12/h1,3,5-7,9,13,18-19H,2,4,8,10-11H2,(H,20,21)
InChIKeyHSQXXOFXCXOBKZ-UHFFFAOYSA-N
MW380.42 g/mol
LogP2.05
Rot. Bonds8

About 2-(furan-2-ylmethylamino)-5-(oxolan-2-ylmethylsulfamoyl)benzoic acid

2-(furan-2-ylmethylamino)-5-(oxolan-2-ylmethylsulfamoyl)benzoic acid (PubChem CID 133144397) has the molecular formula C17H20N2O6S and a molecular weight of 380.42 g/mol. Its IUPAC name is 2-(furan-2-ylmethylamino)-5-(oxolan-2-ylmethylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name2-(furan-2-ylmethylamino)-5-(oxolan-2-ylmethylsulfamoyl)benzoic acid
PubChem CID133144397
Molecular FormulaC17H20N2O6S
Molecular Weight380.42 g/mol
Exact Mass380.10
IUPAC Name2-(furan-2-ylmethylamino)-5-(oxolan-2-ylmethylsulfamoyl)benzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)NCC2CCCO2)ccc1NCc1ccco1
InChIInChI=1S/C17H20N2O6S/c20-17(21)15-9-14(26(22,23)19-11-13-4-2-8-25-13)5-6-16(15)18-10-12-3-1-7-24-12/h1,3,5-7,9,13,18-19H,2,4,8,10-11H2,(H,20,21)
InChIKeyHSQXXOFXCXOBKZ-UHFFFAOYSA-N
XLogP2.05
TPSA117.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-(furan-2-ylmethylamino)-3-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzoic acid
CID 99979922
2-(ethylamino)-5-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzoic acid
CID 99988830
2-(ethylamino)-5-(oxolan-2-ylmethylsulfamoyl)benzoic acid
CID 133167657
2-(tert-butylamino)-5-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzoic acid
CID 99985396
2-(3-methoxypropylamino)-5-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoic acid
CID 99985482
2-methyl-5-(oxolan-2-ylmethylsulfamoyl)benzoic acid
CID 43081600
2-[[(2R)-oxolan-2-yl]methylamino]-5-(2-phenylethylsulfamoyl)benzoic acid
CID 99984746
2-[[(2S)-butan-2-yl]amino]-5-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzoic acid
CID 99985387
2-(cyclopropylamino)-5-(furan-2-ylmethylsulfamoyl)benzoic acid
CID 99985163
5-(cyclopropylsulfamoyl)-2-[[(2S)-oxolan-2-yl]methylamino]benzoic acid
CID 99982875
5-(3-methylbutylsulfamoyl)-2-[[(2R)-oxolan-2-yl]methylamino]benzoic acid
CID 99986424
5-[[(2S)-oxolan-2-yl]methylsulfamoyl]-2-[[(2S)-pentan-2-yl]amino]benzoic acid
CID 99985657

Frequently Asked Questions

What is the IUPAC name of 2-(furan-2-ylmethylamino)-5-(oxolan-2-ylmethylsulfamoyl)benzoic acid?
The IUPAC name of 2-(furan-2-ylmethylamino)-5-(oxolan-2-ylmethylsulfamoyl)benzoic acid (CID 133144397) is 2-(furan-2-ylmethylamino)-5-(oxolan-2-ylmethylsulfamoyl)benzoic acid.
What is the SMILES notation for 2-(furan-2-ylmethylamino)-5-(oxolan-2-ylmethylsulfamoyl)benzoic acid?
The canonical SMILES for 2-(furan-2-ylmethylamino)-5-(oxolan-2-ylmethylsulfamoyl)benzoic acid is O=C(O)c1cc(S(=O)(=O)NCC2CCCO2)ccc1NCc1ccco1.
What is the InChIKey of 2-(furan-2-ylmethylamino)-5-(oxolan-2-ylmethylsulfamoyl)benzoic acid?
The InChIKey is HSQXXOFXCXOBKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O6S/c20-17(21)15-9-14(26(22,23)19-11-13-4-2-8-25-13)5-6-16(15)18-10-12-3-1-7-24-12/h1,3,5-7,9,13,18-19H,2,4,8,10-11H2,(H,20,21).
What are the key properties of 2-(furan-2-ylmethylamino)-5-(oxolan-2-ylmethylsulfamoyl)benzoic acid?
2-(furan-2-ylmethylamino)-5-(oxolan-2-ylmethylsulfamoyl)benzoic acid has a molecular weight of 380.42 g/mol, XLogP of 2.05, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(furan-2-ylmethylamino)-5-(oxolan-2-ylmethylsulfamoyl)benzoic acid is sourced from PubChem (CID 133144397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).