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

C19H26N2O8S3 — CID 20532391

IUPAC4-cyclooctylsulfonyl-2-(furan-2-ylmethylamino)-5-sulfamoylbenzenesulfonic acid
SMILESNS(=O)(=O)c1cc(S(=O)(=O)O)c(NCc2ccco2)cc1S(=O)(=O)C1CCCCCCC1
InChIInChI=1S/C19H26N2O8S3/c20-31(24,25)19-12-17(32(26,27)28)16(21-13-14-7-6-10-29-14)11-18(19)30(22,23)15-8-4-2-1-3-5-9-15/h6-7,10-12,15,21H,1-5,8-9,13H2,(H2,20,24,25)(H,26,27,28)
InChIKeyFVYLUEKFGUCZTH-UHFFFAOYSA-N
MW506.62 g/mol
LogP2.67
Rot. Bonds7

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

4-cyclooctylsulfonyl-2-(furan-2-ylmethylamino)-5-sulfamoylbenzenesulfonic acid (PubChem CID 20532391) has the molecular formula C19H26N2O8S3 and a molecular weight of 506.62 g/mol. Its IUPAC name is 4-cyclooctylsulfonyl-2-(furan-2-ylmethylamino)-5-sulfamoylbenzenesulfonic acid.

Molecular Properties

Compound Name4-cyclooctylsulfonyl-2-(furan-2-ylmethylamino)-5-sulfamoylbenzenesulfonic acid
PubChem CID20532391
Molecular FormulaC19H26N2O8S3
Molecular Weight506.62 g/mol
Exact Mass506.09
IUPAC Name4-cyclooctylsulfonyl-2-(furan-2-ylmethylamino)-5-sulfamoylbenzenesulfonic acid
SMILESNS(=O)(=O)c1cc(S(=O)(=O)O)c(NCc2ccco2)cc1S(=O)(=O)C1CCCCCCC1
InChIInChI=1S/C19H26N2O8S3/c20-31(24,25)19-12-17(32(26,27)28)16(21-13-14-7-6-10-29-14)11-18(19)30(22,23)15-8-4-2-1-3-5-9-15/h6-7,10-12,15,21H,1-5,8-9,13H2,(H2,20,24,25)(H,26,27,28)
InChIKeyFVYLUEKFGUCZTH-UHFFFAOYSA-N
XLogP2.67
TPSA173.84 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.62
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-(furan-2-ylmethylamino)-4-pentylsulfonyl-5-sulfamoylbenzenesulfonic acid
CID 20532395
sodium 4-cyclohexylsulfinyl-2-(furan-2-ylmethylamino)-5-sulfamoylbenzenesulfonate
CID 23683972
4-butylsulfinyl-2-(furan-2-ylmethylamino)-5-sulfamoylbenzenesulfonic acid
CID 13045659
sodium 2-(furan-2-ylmethylamino)-4-propylsulfonyl-5-sulfamoylbenzenesulfonate
CID 23722348
3-(furan-2-ylmethylamino)-2-methylbenzenesulfonamide
CID 54867068
4-(furan-2-ylmethylamino)pyridine-3-sulfonamide
CID 171984499
CID 68522905
CID 68522905
5-(dimethylsulfamoyl)-2-(furan-2-ylmethylamino)-4-phenoxybenzenesulfonic acid
CID 13045686
potassium;4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate;hydrochloride
CID 138402493
4-chloro-2-(furan-2-ylmethylamino)-N-(2-piperidin-1-ylethyl)-5-sulfamoylbenzamide
CID 66628217
4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoyl cyanide
CID 141273993
1-(4-cyclopentylsulfonylphenyl)-N-(furan-2-ylmethyl)ethanamine
CID 86779412

Frequently Asked Questions

What is the IUPAC name of 4-cyclooctylsulfonyl-2-(furan-2-ylmethylamino)-5-sulfamoylbenzenesulfonic acid?
The IUPAC name of 4-cyclooctylsulfonyl-2-(furan-2-ylmethylamino)-5-sulfamoylbenzenesulfonic acid (CID 20532391) is 4-cyclooctylsulfonyl-2-(furan-2-ylmethylamino)-5-sulfamoylbenzenesulfonic acid.
What is the SMILES notation for 4-cyclooctylsulfonyl-2-(furan-2-ylmethylamino)-5-sulfamoylbenzenesulfonic acid?
The canonical SMILES for 4-cyclooctylsulfonyl-2-(furan-2-ylmethylamino)-5-sulfamoylbenzenesulfonic acid is NS(=O)(=O)c1cc(S(=O)(=O)O)c(NCc2ccco2)cc1S(=O)(=O)C1CCCCCCC1.
What is the InChIKey of 4-cyclooctylsulfonyl-2-(furan-2-ylmethylamino)-5-sulfamoylbenzenesulfonic acid?
The InChIKey is FVYLUEKFGUCZTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O8S3/c20-31(24,25)19-12-17(32(26,27)28)16(21-13-14-7-6-10-29-14)11-18(19)30(22,23)15-8-4-2-1-3-5-9-15/h6-7,10-12,15,21H,1-5,8-9,13H2,(H2,20,24,25)(H,26,27,28).
What are the key properties of 4-cyclooctylsulfonyl-2-(furan-2-ylmethylamino)-5-sulfamoylbenzenesulfonic acid?
4-cyclooctylsulfonyl-2-(furan-2-ylmethylamino)-5-sulfamoylbenzenesulfonic acid has a molecular weight of 506.62 g/mol, XLogP of 2.67, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclooctylsulfonyl-2-(furan-2-ylmethylamino)-5-sulfamoylbenzenesulfonic acid is sourced from PubChem (CID 20532391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).