2-(furan-2-ylmethylamino)-4-propan-2-yl-5-sulfamoylbenzoic acid

C15H18N2O5S — CID 21499401

IUPAC2-(furan-2-ylmethylamino)-4-propan-2-yl-5-sulfamoylbenzoic acid
SMILESCC(C)c1cc(NCc2ccco2)c(C(=O)O)cc1S(N)(=O)=O
InChIInChI=1S/C15H18N2O5S/c1-9(2)11-6-13(17-8-10-4-3-5-22-10)12(15(18)19)7-14(11)23(16,20)21/h3-7,9,17H,8H2,1-2H3,(H,18,19)(H2,16,20,21)
InChIKeyUETYGBQTKZBKPM-UHFFFAOYSA-N
MW338.39 g/mol
LogP2.36
Rot. Bonds6

About 2-(furan-2-ylmethylamino)-4-propan-2-yl-5-sulfamoylbenzoic acid

2-(furan-2-ylmethylamino)-4-propan-2-yl-5-sulfamoylbenzoic acid (PubChem CID 21499401) has the molecular formula C15H18N2O5S and a molecular weight of 338.39 g/mol. Its IUPAC name is 2-(furan-2-ylmethylamino)-4-propan-2-yl-5-sulfamoylbenzoic acid.

Molecular Properties

Compound Name2-(furan-2-ylmethylamino)-4-propan-2-yl-5-sulfamoylbenzoic acid
PubChem CID21499401
Molecular FormulaC15H18N2O5S
Molecular Weight338.39 g/mol
Exact Mass338.09
IUPAC Name2-(furan-2-ylmethylamino)-4-propan-2-yl-5-sulfamoylbenzoic acid
SMILESCC(C)c1cc(NCc2ccco2)c(C(=O)O)cc1S(N)(=O)=O
InChIInChI=1S/C15H18N2O5S/c1-9(2)11-6-13(17-8-10-4-3-5-22-10)12(15(18)19)7-14(11)23(16,20)21/h3-7,9,17H,8H2,1-2H3,(H,18,19)(H2,16,20,21)
InChIKeyUETYGBQTKZBKPM-UHFFFAOYSA-N
XLogP2.36
TPSA122.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(furan-2-ylmethylamino)-4-propan-2-yl-5-sulfamoylbenzoic acid?
The IUPAC name of 2-(furan-2-ylmethylamino)-4-propan-2-yl-5-sulfamoylbenzoic acid (CID 21499401) is 2-(furan-2-ylmethylamino)-4-propan-2-yl-5-sulfamoylbenzoic acid.
What is the SMILES notation for 2-(furan-2-ylmethylamino)-4-propan-2-yl-5-sulfamoylbenzoic acid?
The canonical SMILES for 2-(furan-2-ylmethylamino)-4-propan-2-yl-5-sulfamoylbenzoic acid is CC(C)c1cc(NCc2ccco2)c(C(=O)O)cc1S(N)(=O)=O.
What is the InChIKey of 2-(furan-2-ylmethylamino)-4-propan-2-yl-5-sulfamoylbenzoic acid?
The InChIKey is UETYGBQTKZBKPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O5S/c1-9(2)11-6-13(17-8-10-4-3-5-22-10)12(15(18)19)7-14(11)23(16,20)21/h3-7,9,17H,8H2,1-2H3,(H,18,19)(H2,16,20,21).
What are the key properties of 2-(furan-2-ylmethylamino)-4-propan-2-yl-5-sulfamoylbenzoic acid?
2-(furan-2-ylmethylamino)-4-propan-2-yl-5-sulfamoylbenzoic acid has a molecular weight of 338.39 g/mol, XLogP of 2.36, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(furan-2-ylmethylamino)-4-propan-2-yl-5-sulfamoylbenzoic acid is sourced from PubChem (CID 21499401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).