sodium 2-(furan-2-ylmethylamino)-4-propylsulfonyl-5-sulfamoylbenzenesulfonate

C14H17N2NaO8S3 — CID 23722348

IUPACsodium 2-(furan-2-ylmethylamino)-4-propylsulfonyl-5-sulfamoylbenzenesulfonate
SMILESCCCS(=O)(=O)c1cc(NCc2ccco2)c(S(=O)(=O)[O-])cc1S(N)(=O)=O.[Na+]
InChIInChI=1S/C14H18N2O8S3.Na/c1-2-6-25(17,18)13-7-11(16-9-10-4-3-5-24-10)12(27(21,22)23)8-14(13)26(15,19)20;/h3-5,7-8,16H,2,6,9H2,1H3,(H2,15,19,20)(H,21,22,23);/q;+1/p-1
InChIKeyFFSLYRAZKGJFLA-UHFFFAOYSA-M
MW460.49 g/mol
LogP-2.37
Rot. Bonds8

About sodium 2-(furan-2-ylmethylamino)-4-propylsulfonyl-5-sulfamoylbenzenesulfonate

sodium 2-(furan-2-ylmethylamino)-4-propylsulfonyl-5-sulfamoylbenzenesulfonate (PubChem CID 23722348) has the molecular formula C14H17N2NaO8S3 and a molecular weight of 460.49 g/mol. Its IUPAC name is sodium 2-(furan-2-ylmethylamino)-4-propylsulfonyl-5-sulfamoylbenzenesulfonate.

Molecular Properties

Compound Namesodium 2-(furan-2-ylmethylamino)-4-propylsulfonyl-5-sulfamoylbenzenesulfonate
PubChem CID23722348
Molecular FormulaC14H17N2NaO8S3
Molecular Weight460.49 g/mol
Exact Mass460.00
IUPAC Namesodium 2-(furan-2-ylmethylamino)-4-propylsulfonyl-5-sulfamoylbenzenesulfonate
SMILESCCCS(=O)(=O)c1cc(NCc2ccco2)c(S(=O)(=O)[O-])cc1S(N)(=O)=O.[Na+]
InChIInChI=1S/C14H18N2O8S3.Na/c1-2-6-25(17,18)13-7-11(16-9-10-4-3-5-24-10)12(27(21,22)23)8-14(13)26(15,19)20;/h3-5,7-8,16H,2,6,9H2,1H3,(H2,15,19,20)(H,21,22,23);/q;+1/p-1
InChIKeyFFSLYRAZKGJFLA-UHFFFAOYSA-M
XLogP-2.37
TPSA176.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.49
LogP ≤ 5-2.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze sodium 2-(furan-2-ylmethylamino)-4-propylsulfonyl-5-sulfamoylbenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(furan-2-ylmethylamino)-4-pentylsulfonyl-5-sulfamoylbenzenesulfonic acid
CID 20532395
sodium 4-cyclohexylsulfinyl-2-(furan-2-ylmethylamino)-5-sulfamoylbenzenesulfonate
CID 23683972
sodium 4-chloro-2-[2-(furan-2-yl)ethylamino]-5-sulfamoylbenzenesulfonate
CID 23683943
3-(furan-2-ylmethylamino)-2-methylbenzenesulfonamide
CID 54867068
4-butylsulfinyl-2-(furan-2-ylmethylamino)-5-sulfamoylbenzenesulfonic acid
CID 13045659
4-(furan-2-ylmethylamino)pyridine-3-sulfonamide
CID 171984499
4-cyclooctylsulfonyl-2-(furan-2-ylmethylamino)-5-sulfamoylbenzenesulfonic acid
CID 20532391
(1-ethoxy-1-oxopropan-2-yl) 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate
CID 155796067
1-N-(furan-2-ylmethyl)-4-methylsulfonylbenzene-1,2-diamine
CID 43382625
potassium 2-[2-(furan-2-yl)ethylamino]-4-phenoxy-5-sulfamoylbenzenesulfonate
CID 23683957
potassium;4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate;hydrochloride
CID 138402493
CID 68522905
CID 68522905

Frequently Asked Questions

What is the IUPAC name of sodium 2-(furan-2-ylmethylamino)-4-propylsulfonyl-5-sulfamoylbenzenesulfonate?
The IUPAC name of sodium 2-(furan-2-ylmethylamino)-4-propylsulfonyl-5-sulfamoylbenzenesulfonate (CID 23722348) is sodium 2-(furan-2-ylmethylamino)-4-propylsulfonyl-5-sulfamoylbenzenesulfonate.
What is the SMILES notation for sodium 2-(furan-2-ylmethylamino)-4-propylsulfonyl-5-sulfamoylbenzenesulfonate?
The canonical SMILES for sodium 2-(furan-2-ylmethylamino)-4-propylsulfonyl-5-sulfamoylbenzenesulfonate is CCCS(=O)(=O)c1cc(NCc2ccco2)c(S(=O)(=O)[O-])cc1S(N)(=O)=O.[Na+].
What is the InChIKey of sodium 2-(furan-2-ylmethylamino)-4-propylsulfonyl-5-sulfamoylbenzenesulfonate?
The InChIKey is FFSLYRAZKGJFLA-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H18N2O8S3.Na/c1-2-6-25(17,18)13-7-11(16-9-10-4-3-5-24-10)12(27(21,22)23)8-14(13)26(15,19)20;/h3-5,7-8,16H,2,6,9H2,1H3,(H2,15,19,20)(H,21,22,23);/q;+1/p-1.
What are the key properties of sodium 2-(furan-2-ylmethylamino)-4-propylsulfonyl-5-sulfamoylbenzenesulfonate?
sodium 2-(furan-2-ylmethylamino)-4-propylsulfonyl-5-sulfamoylbenzenesulfonate has a molecular weight of 460.49 g/mol, XLogP of -2.37, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(furan-2-ylmethylamino)-4-propylsulfonyl-5-sulfamoylbenzenesulfonate is sourced from PubChem (CID 23722348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).