2-(furan-2-ylmethylamino)-4-pentylsulfonyl-5-sulfamoylbenzenesulfonic acid

C16H22N2O8S3 — CID 20532395

IUPAC2-(furan-2-ylmethylamino)-4-pentylsulfonyl-5-sulfamoylbenzenesulfonic acid
SMILESCCCCCS(=O)(=O)c1cc(NCc2ccco2)c(S(=O)(=O)O)cc1S(N)(=O)=O
InChIInChI=1S/C16H22N2O8S3/c1-2-3-4-8-27(19,20)15-9-13(18-11-12-6-5-7-26-12)14(29(23,24)25)10-16(15)28(17,21)22/h5-7,9-10,18H,2-4,8,11H2,1H3,(H2,17,21,22)(H,23,24,25)
InChIKeyFAFLPBJCFKPYKD-UHFFFAOYSA-N
MW466.56 g/mol
LogP1.75
Rot. Bonds10

About 2-(furan-2-ylmethylamino)-4-pentylsulfonyl-5-sulfamoylbenzenesulfonic acid

2-(furan-2-ylmethylamino)-4-pentylsulfonyl-5-sulfamoylbenzenesulfonic acid (PubChem CID 20532395) has the molecular formula C16H22N2O8S3 and a molecular weight of 466.56 g/mol. Its IUPAC name is 2-(furan-2-ylmethylamino)-4-pentylsulfonyl-5-sulfamoylbenzenesulfonic acid.

Molecular Properties

Compound Name2-(furan-2-ylmethylamino)-4-pentylsulfonyl-5-sulfamoylbenzenesulfonic acid
PubChem CID20532395
Molecular FormulaC16H22N2O8S3
Molecular Weight466.56 g/mol
Exact Mass466.05
IUPAC Name2-(furan-2-ylmethylamino)-4-pentylsulfonyl-5-sulfamoylbenzenesulfonic acid
SMILESCCCCCS(=O)(=O)c1cc(NCc2ccco2)c(S(=O)(=O)O)cc1S(N)(=O)=O
InChIInChI=1S/C16H22N2O8S3/c1-2-3-4-8-27(19,20)15-9-13(18-11-12-6-5-7-26-12)14(29(23,24)25)10-16(15)28(17,21)22/h5-7,9-10,18H,2-4,8,11H2,1H3,(H2,17,21,22)(H,23,24,25)
InChIKeyFAFLPBJCFKPYKD-UHFFFAOYSA-N
XLogP1.75
TPSA173.84 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(furan-2-ylmethylamino)-4-pentylsulfonyl-5-sulfamoylbenzenesulfonic acid?
The IUPAC name of 2-(furan-2-ylmethylamino)-4-pentylsulfonyl-5-sulfamoylbenzenesulfonic acid (CID 20532395) is 2-(furan-2-ylmethylamino)-4-pentylsulfonyl-5-sulfamoylbenzenesulfonic acid.
What is the SMILES notation for 2-(furan-2-ylmethylamino)-4-pentylsulfonyl-5-sulfamoylbenzenesulfonic acid?
The canonical SMILES for 2-(furan-2-ylmethylamino)-4-pentylsulfonyl-5-sulfamoylbenzenesulfonic acid is CCCCCS(=O)(=O)c1cc(NCc2ccco2)c(S(=O)(=O)O)cc1S(N)(=O)=O.
What is the InChIKey of 2-(furan-2-ylmethylamino)-4-pentylsulfonyl-5-sulfamoylbenzenesulfonic acid?
The InChIKey is FAFLPBJCFKPYKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O8S3/c1-2-3-4-8-27(19,20)15-9-13(18-11-12-6-5-7-26-12)14(29(23,24)25)10-16(15)28(17,21)22/h5-7,9-10,18H,2-4,8,11H2,1H3,(H2,17,21,22)(H,23,24,25).
What are the key properties of 2-(furan-2-ylmethylamino)-4-pentylsulfonyl-5-sulfamoylbenzenesulfonic acid?
2-(furan-2-ylmethylamino)-4-pentylsulfonyl-5-sulfamoylbenzenesulfonic acid has a molecular weight of 466.56 g/mol, XLogP of 1.75, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(furan-2-ylmethylamino)-4-pentylsulfonyl-5-sulfamoylbenzenesulfonic acid is sourced from PubChem (CID 20532395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).