6-[[2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-fluorophenoxy]acetyl]amino]hexanoic acid

C22H26ClFN2O6S — CID 15714021

IUPAC6-[[2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-fluorophenoxy]acetyl]amino]hexanoic acid
SMILESO=C(O)CCCCCNC(=O)COc1ccc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc1F
InChIInChI=1S/C22H26ClFN2O6S/c23-17-6-8-18(9-7-17)33(30,31)26-13-11-16-5-10-20(19(24)14-16)32-15-21(27)25-12-3-1-2-4-22(28)29/h5-10,14,26H,1-4,11-13,15H2,(H,25,27)(H,28,29)
InChIKeyBJDQRAJFCPCCIF-UHFFFAOYSA-N
MW500.98 g/mol
LogP3.14
Rot. Bonds14

About 6-[[2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-fluorophenoxy]acetyl]amino]hexanoic acid

6-[[2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-fluorophenoxy]acetyl]amino]hexanoic acid (PubChem CID 15714021) has the molecular formula C22H26ClFN2O6S and a molecular weight of 500.98 g/mol. Its IUPAC name is 6-[[2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-fluorophenoxy]acetyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-[[2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-fluorophenoxy]acetyl]amino]hexanoic acid
PubChem CID15714021
Molecular FormulaC22H26ClFN2O6S
Molecular Weight500.98 g/mol
Exact Mass500.12
IUPAC Name6-[[2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-fluorophenoxy]acetyl]amino]hexanoic acid
SMILESO=C(O)CCCCCNC(=O)COc1ccc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc1F
InChIInChI=1S/C22H26ClFN2O6S/c23-17-6-8-18(9-7-17)33(30,31)26-13-11-16-5-10-20(19(24)14-16)32-15-21(27)25-12-3-1-2-4-22(28)29/h5-10,14,26H,1-4,11-13,15H2,(H,25,27)(H,28,29)
InChIKeyBJDQRAJFCPCCIF-UHFFFAOYSA-N
XLogP3.14
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.98
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[[2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-fluorophenoxy]acetyl]amino]hexanoic acid?
The IUPAC name of 6-[[2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-fluorophenoxy]acetyl]amino]hexanoic acid (CID 15714021) is 6-[[2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-fluorophenoxy]acetyl]amino]hexanoic acid.
What is the SMILES notation for 6-[[2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-fluorophenoxy]acetyl]amino]hexanoic acid?
The canonical SMILES for 6-[[2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-fluorophenoxy]acetyl]amino]hexanoic acid is O=C(O)CCCCCNC(=O)COc1ccc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc1F.
What is the InChIKey of 6-[[2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-fluorophenoxy]acetyl]amino]hexanoic acid?
The InChIKey is BJDQRAJFCPCCIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClFN2O6S/c23-17-6-8-18(9-7-17)33(30,31)26-13-11-16-5-10-20(19(24)14-16)32-15-21(27)25-12-3-1-2-4-22(28)29/h5-10,14,26H,1-4,11-13,15H2,(H,25,27)(H,28,29).
What are the key properties of 6-[[2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-fluorophenoxy]acetyl]amino]hexanoic acid?
6-[[2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-fluorophenoxy]acetyl]amino]hexanoic acid has a molecular weight of 500.98 g/mol, XLogP of 3.14, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-fluorophenoxy]acetyl]amino]hexanoic acid is sourced from PubChem (CID 15714021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).