3-[[7-(2-carboxyethylsulfamoyl)-9-oxofluoren-2-yl]sulfonylamino]propanoic acid

C19H18N2O9S2 — CID 2146033

IUPAC3-[[7-(2-carboxyethylsulfamoyl)-9-oxofluoren-2-yl]sulfonylamino]propanoic acid
SMILESO=C(O)CCNS(=O)(=O)c1ccc2c(c1)C(=O)c1cc(S(=O)(=O)NCCC(=O)O)ccc1-2
InChIInChI=1S/C19H18N2O9S2/c22-17(23)5-7-20-31(27,28)11-1-3-13-14-4-2-12(10-16(14)19(26)15(13)9-11)32(29,30)21-8-6-18(24)25/h1-4,9-10,20-21H,5-8H2,(H,22,23)(H,24,25)
InChIKeyWKFCSARRFIRMDV-UHFFFAOYSA-N
MW482.49 g/mol
LogP0.40
Rot. Bonds10

About 3-[[7-(2-carboxyethylsulfamoyl)-9-oxofluoren-2-yl]sulfonylamino]propanoic acid

3-[[7-(2-carboxyethylsulfamoyl)-9-oxofluoren-2-yl]sulfonylamino]propanoic acid (PubChem CID 2146033) has the molecular formula C19H18N2O9S2 and a molecular weight of 482.49 g/mol. Its IUPAC name is 3-[[7-(2-carboxyethylsulfamoyl)-9-oxofluoren-2-yl]sulfonylamino]propanoic acid.

Molecular Properties

Compound Name3-[[7-(2-carboxyethylsulfamoyl)-9-oxofluoren-2-yl]sulfonylamino]propanoic acid
PubChem CID2146033
Molecular FormulaC19H18N2O9S2
Molecular Weight482.49 g/mol
Exact Mass482.05
IUPAC Name3-[[7-(2-carboxyethylsulfamoyl)-9-oxofluoren-2-yl]sulfonylamino]propanoic acid
SMILESO=C(O)CCNS(=O)(=O)c1ccc2c(c1)C(=O)c1cc(S(=O)(=O)NCCC(=O)O)ccc1-2
InChIInChI=1S/C19H18N2O9S2/c22-17(23)5-7-20-31(27,28)11-1-3-13-14-4-2-12(10-16(14)19(26)15(13)9-11)32(29,30)21-8-6-18(24)25/h1-4,9-10,20-21H,5-8H2,(H,22,23)(H,24,25)
InChIKeyWKFCSARRFIRMDV-UHFFFAOYSA-N
XLogP0.40
TPSA184.01 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.49
LogP ≤ 50.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

4-[(1,3-dioxoisoindol-5-yl)sulfonylamino]butanoic acid
CID 100820374
3-[(3-bromo-4-chlorophenyl)sulfonylamino]propanoic acid
CID 106605107
3-[(3-chloro-4-fluorophenyl)sulfonylamino]propanoic acid
CID 697756
2-N,7-N-dioctadecyl-9-oxofluorene-2,7-disulfonamide
CID 3417830
3-[(2-chloro-4-pyridinyl)sulfonylamino]propanoic acid
CID 61249244
3-[(3-cyano-4-fluorophenyl)sulfonylamino]propanoic acid
CID 63288390
3-[(4-pyridin-4-ylphenyl)sulfonylamino]propanoic acid
CID 110454171
3-[(3-methoxycarbonylphenyl)sulfonylamino]propanoic acid
CID 43093020
3-[[4-(cyanomethyl)phenyl]sulfonylamino]propanoic acid
CID 79185253
2-N,7-N-bis(cyclopentylmethyl)-9-oxofluorene-2,7-disulfonamide
CID 172697362
N-[7-(benzoylsulfamoyl)-9-oxofluoren-2-yl]sulfonylbenzamide
CID 2294379
3-[(2-methoxy-5-methylsulfonylphenyl)sulfonylamino]propanoic acid
CID 120820491

Frequently Asked Questions

What is the IUPAC name of 3-[[7-(2-carboxyethylsulfamoyl)-9-oxofluoren-2-yl]sulfonylamino]propanoic acid?
The IUPAC name of 3-[[7-(2-carboxyethylsulfamoyl)-9-oxofluoren-2-yl]sulfonylamino]propanoic acid (CID 2146033) is 3-[[7-(2-carboxyethylsulfamoyl)-9-oxofluoren-2-yl]sulfonylamino]propanoic acid.
What is the SMILES notation for 3-[[7-(2-carboxyethylsulfamoyl)-9-oxofluoren-2-yl]sulfonylamino]propanoic acid?
The canonical SMILES for 3-[[7-(2-carboxyethylsulfamoyl)-9-oxofluoren-2-yl]sulfonylamino]propanoic acid is O=C(O)CCNS(=O)(=O)c1ccc2c(c1)C(=O)c1cc(S(=O)(=O)NCCC(=O)O)ccc1-2.
What is the InChIKey of 3-[[7-(2-carboxyethylsulfamoyl)-9-oxofluoren-2-yl]sulfonylamino]propanoic acid?
The InChIKey is WKFCSARRFIRMDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O9S2/c22-17(23)5-7-20-31(27,28)11-1-3-13-14-4-2-12(10-16(14)19(26)15(13)9-11)32(29,30)21-8-6-18(24)25/h1-4,9-10,20-21H,5-8H2,(H,22,23)(H,24,25).
What are the key properties of 3-[[7-(2-carboxyethylsulfamoyl)-9-oxofluoren-2-yl]sulfonylamino]propanoic acid?
3-[[7-(2-carboxyethylsulfamoyl)-9-oxofluoren-2-yl]sulfonylamino]propanoic acid has a molecular weight of 482.49 g/mol, XLogP of 0.40, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-(2-carboxyethylsulfamoyl)-9-oxofluoren-2-yl]sulfonylamino]propanoic acid is sourced from PubChem (CID 2146033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).