4-butyl-2-[1-(furan-2-yl)ethylamino]-5-sulfamoylbenzoic acid

C17H22N2O5S — CID 21499399

IUPAC4-butyl-2-[1-(furan-2-yl)ethylamino]-5-sulfamoylbenzoic acid
SMILESCCCCc1cc(NC(C)c2ccco2)c(C(=O)O)cc1S(N)(=O)=O
InChIInChI=1S/C17H22N2O5S/c1-3-4-6-12-9-14(19-11(2)15-7-5-8-24-15)13(17(20)21)10-16(12)25(18,22)23/h5,7-11,19H,3-4,6H2,1-2H3,(H,20,21)(H2,18,22,23)
InChIKeyPBYQGWXHDHZHMC-UHFFFAOYSA-N
MW366.44 g/mol
LogP3.14
Rot. Bonds8

About 4-butyl-2-[1-(furan-2-yl)ethylamino]-5-sulfamoylbenzoic acid

4-butyl-2-[1-(furan-2-yl)ethylamino]-5-sulfamoylbenzoic acid (PubChem CID 21499399) has the molecular formula C17H22N2O5S and a molecular weight of 366.44 g/mol. Its IUPAC name is 4-butyl-2-[1-(furan-2-yl)ethylamino]-5-sulfamoylbenzoic acid.

Molecular Properties

Compound Name4-butyl-2-[1-(furan-2-yl)ethylamino]-5-sulfamoylbenzoic acid
PubChem CID21499399
Molecular FormulaC17H22N2O5S
Molecular Weight366.44 g/mol
Exact Mass366.12
IUPAC Name4-butyl-2-[1-(furan-2-yl)ethylamino]-5-sulfamoylbenzoic acid
SMILESCCCCc1cc(NC(C)c2ccco2)c(C(=O)O)cc1S(N)(=O)=O
InChIInChI=1S/C17H22N2O5S/c1-3-4-6-12-9-14(19-11(2)15-7-5-8-24-15)13(17(20)21)10-16(12)25(18,22)23/h5,7-11,19H,3-4,6H2,1-2H3,(H,20,21)(H2,18,22,23)
InChIKeyPBYQGWXHDHZHMC-UHFFFAOYSA-N
XLogP3.14
TPSA122.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-2-[1-(furan-2-yl)ethylamino]-5-sulfamoylbenzoic acid?
The IUPAC name of 4-butyl-2-[1-(furan-2-yl)ethylamino]-5-sulfamoylbenzoic acid (CID 21499399) is 4-butyl-2-[1-(furan-2-yl)ethylamino]-5-sulfamoylbenzoic acid.
What is the SMILES notation for 4-butyl-2-[1-(furan-2-yl)ethylamino]-5-sulfamoylbenzoic acid?
The canonical SMILES for 4-butyl-2-[1-(furan-2-yl)ethylamino]-5-sulfamoylbenzoic acid is CCCCc1cc(NC(C)c2ccco2)c(C(=O)O)cc1S(N)(=O)=O.
What is the InChIKey of 4-butyl-2-[1-(furan-2-yl)ethylamino]-5-sulfamoylbenzoic acid?
The InChIKey is PBYQGWXHDHZHMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O5S/c1-3-4-6-12-9-14(19-11(2)15-7-5-8-24-15)13(17(20)21)10-16(12)25(18,22)23/h5,7-11,19H,3-4,6H2,1-2H3,(H,20,21)(H2,18,22,23).
What are the key properties of 4-butyl-2-[1-(furan-2-yl)ethylamino]-5-sulfamoylbenzoic acid?
4-butyl-2-[1-(furan-2-yl)ethylamino]-5-sulfamoylbenzoic acid has a molecular weight of 366.44 g/mol, XLogP of 3.14, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-2-[1-(furan-2-yl)ethylamino]-5-sulfamoylbenzoic acid is sourced from PubChem (CID 21499399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).