6-[[7-(5-carboxypentylsulfamoyl)-9-oxofluoren-2-yl]sulfonylamino]hexanoic acid

C25H30N2O9S2 — CID 2859602

IUPAC6-[[7-(5-carboxypentylsulfamoyl)-9-oxofluoren-2-yl]sulfonylamino]hexanoic acid
SMILESO=C(O)CCCCCNS(=O)(=O)c1ccc2c(c1)C(=O)c1cc(S(=O)(=O)NCCCCCC(=O)O)ccc1-2
InChIInChI=1S/C25H30N2O9S2/c28-23(29)7-3-1-5-13-26-37(33,34)17-9-11-19-20-12-10-18(16-22(20)25(32)21(19)15-17)38(35,36)27-14-6-2-4-8-24(30)31/h9-12,15-16,26-27H,1-8,13-14H2,(H,28,29)(H,30,31)
InChIKeyKOMJGVIANLPDHB-UHFFFAOYSA-N
MW566.65 g/mol
LogP2.74
Rot. Bonds16

About 6-[[7-(5-carboxypentylsulfamoyl)-9-oxofluoren-2-yl]sulfonylamino]hexanoic acid

6-[[7-(5-carboxypentylsulfamoyl)-9-oxofluoren-2-yl]sulfonylamino]hexanoic acid (PubChem CID 2859602) has the molecular formula C25H30N2O9S2 and a molecular weight of 566.65 g/mol. Its IUPAC name is 6-[[7-(5-carboxypentylsulfamoyl)-9-oxofluoren-2-yl]sulfonylamino]hexanoic acid.

Molecular Properties

Compound Name6-[[7-(5-carboxypentylsulfamoyl)-9-oxofluoren-2-yl]sulfonylamino]hexanoic acid
PubChem CID2859602
Molecular FormulaC25H30N2O9S2
Molecular Weight566.65 g/mol
Exact Mass566.14
IUPAC Name6-[[7-(5-carboxypentylsulfamoyl)-9-oxofluoren-2-yl]sulfonylamino]hexanoic acid
SMILESO=C(O)CCCCCNS(=O)(=O)c1ccc2c(c1)C(=O)c1cc(S(=O)(=O)NCCCCCC(=O)O)ccc1-2
InChIInChI=1S/C25H30N2O9S2/c28-23(29)7-3-1-5-13-26-37(33,34)17-9-11-19-20-12-10-18(16-22(20)25(32)21(19)15-17)38(35,36)27-14-6-2-4-8-24(30)31/h9-12,15-16,26-27H,1-8,13-14H2,(H,28,29)(H,30,31)
InChIKeyKOMJGVIANLPDHB-UHFFFAOYSA-N
XLogP2.74
TPSA184.01 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.65
LogP ≤ 52.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-(9,10-Dioxo-9,10-dihydroanthracene-1-sulfonamido)hexanoic acid
CID 7179208
N2,N7-bis(2-methoxyethyl)-9-oxo-9H-fluorene-2,7-disulfonamide
CID 1907335
N-[7-(acetylsulfamoyl)-9-oxofluoren-2-yl]sulfonylacetamide
CID 1969339
2,7-Bis{[(2-hydroxyethyl)amino]sulfonyl}fluoren-9-one
CID 2302193
2-[[7-(Carboxymethylsulfamoyl)-9-oxofluoren-2-yl]sulfonylamino]acetic acid
CID 1596134
4-[[(7-{[(3-carboxypropyl)(methyl)amino]sulfonyl}-9-oxo-9H-fluoren-2-yl)sulfonyl](methyl)amino]butanoic acid
CID 1722886
2-N,7-N-bis(3-hydroxypropyl)-9-oxofluorene-2,7-disulfonamide
CID 2859568
2-{7-[(1-carboxyethyl)sulfamoyl]-9-oxo-9H-fluorene-2-sulfonamido}propanoic acid
CID 3427057
N2,N7-bis(1-hydroxy-2-methylpropan-2-yl)-9-oxo-9H-fluorene-2,7-disulfonamide
CID 1951698
N2,N7-Bis(3-methylbutyl)-9-oxo-9H-fluorene-2,7-disulfonamide
CID 1101526
2,7-Bis{[(methylpropyl)amino]sulfonyl}fluoren-9-one
CID 3130332
4-[2-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-4-oxobutanoic acid
CID 14071512

Frequently Asked Questions

What is the IUPAC name of 6-[[7-(5-carboxypentylsulfamoyl)-9-oxofluoren-2-yl]sulfonylamino]hexanoic acid?
The IUPAC name of 6-[[7-(5-carboxypentylsulfamoyl)-9-oxofluoren-2-yl]sulfonylamino]hexanoic acid (CID 2859602) is 6-[[7-(5-carboxypentylsulfamoyl)-9-oxofluoren-2-yl]sulfonylamino]hexanoic acid.
What is the SMILES notation for 6-[[7-(5-carboxypentylsulfamoyl)-9-oxofluoren-2-yl]sulfonylamino]hexanoic acid?
The canonical SMILES for 6-[[7-(5-carboxypentylsulfamoyl)-9-oxofluoren-2-yl]sulfonylamino]hexanoic acid is O=C(O)CCCCCNS(=O)(=O)c1ccc2c(c1)C(=O)c1cc(S(=O)(=O)NCCCCCC(=O)O)ccc1-2.
What is the InChIKey of 6-[[7-(5-carboxypentylsulfamoyl)-9-oxofluoren-2-yl]sulfonylamino]hexanoic acid?
The InChIKey is KOMJGVIANLPDHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O9S2/c28-23(29)7-3-1-5-13-26-37(33,34)17-9-11-19-20-12-10-18(16-22(20)25(32)21(19)15-17)38(35,36)27-14-6-2-4-8-24(30)31/h9-12,15-16,26-27H,1-8,13-14H2,(H,28,29)(H,30,31).
What are the key properties of 6-[[7-(5-carboxypentylsulfamoyl)-9-oxofluoren-2-yl]sulfonylamino]hexanoic acid?
6-[[7-(5-carboxypentylsulfamoyl)-9-oxofluoren-2-yl]sulfonylamino]hexanoic acid has a molecular weight of 566.65 g/mol, XLogP of 2.74, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[7-(5-carboxypentylsulfamoyl)-9-oxofluoren-2-yl]sulfonylamino]hexanoic acid is sourced from PubChem (CID 2859602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).