6-[[2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenoxy]-2-fluoroacetyl]amino]hexanoic acid

C22H26ClFN2O6S — CID 67864995

IUPAC6-[[2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenoxy]-2-fluoroacetyl]amino]hexanoic acid
SMILESO=C(O)CCCCCNC(=O)C(F)Oc1ccc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H26ClFN2O6S/c23-17-7-11-19(12-8-17)33(30,31)26-15-13-16-5-9-18(10-6-16)32-21(24)22(29)25-14-3-1-2-4-20(27)28/h5-12,21,26H,1-4,13-15H2,(H,25,29)(H,27,28)
InChIKeyPAGXOCPPBCUWDL-UHFFFAOYSA-N
MW500.98 g/mol
LogP3.30
Rot. Bonds14

About 6-[[2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenoxy]-2-fluoroacetyl]amino]hexanoic acid

6-[[2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenoxy]-2-fluoroacetyl]amino]hexanoic acid (PubChem CID 67864995) 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]phenoxy]-2-fluoroacetyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-[[2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenoxy]-2-fluoroacetyl]amino]hexanoic acid
PubChem CID67864995
Molecular FormulaC22H26ClFN2O6S
Molecular Weight500.98 g/mol
Exact Mass500.12
IUPAC Name6-[[2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenoxy]-2-fluoroacetyl]amino]hexanoic acid
SMILESO=C(O)CCCCCNC(=O)C(F)Oc1ccc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H26ClFN2O6S/c23-17-7-11-19(12-8-17)33(30,31)26-15-13-16-5-9-18(10-6-16)32-21(24)22(29)25-14-3-1-2-4-20(27)28/h5-12,21,26H,1-4,13-15H2,(H,25,29)(H,27,28)
InChIKeyPAGXOCPPBCUWDL-UHFFFAOYSA-N
XLogP3.30
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 ≤ 53.30
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]phenoxy]-2-fluoroacetyl]amino]hexanoic acid?
The IUPAC name of 6-[[2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenoxy]-2-fluoroacetyl]amino]hexanoic acid (CID 67864995) is 6-[[2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenoxy]-2-fluoroacetyl]amino]hexanoic acid.
What is the SMILES notation for 6-[[2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenoxy]-2-fluoroacetyl]amino]hexanoic acid?
The canonical SMILES for 6-[[2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenoxy]-2-fluoroacetyl]amino]hexanoic acid is O=C(O)CCCCCNC(=O)C(F)Oc1ccc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 6-[[2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenoxy]-2-fluoroacetyl]amino]hexanoic acid?
The InChIKey is PAGXOCPPBCUWDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClFN2O6S/c23-17-7-11-19(12-8-17)33(30,31)26-15-13-16-5-9-18(10-6-16)32-21(24)22(29)25-14-3-1-2-4-20(27)28/h5-12,21,26H,1-4,13-15H2,(H,25,29)(H,27,28).
What are the key properties of 6-[[2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenoxy]-2-fluoroacetyl]amino]hexanoic acid?
6-[[2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenoxy]-2-fluoroacetyl]amino]hexanoic acid has a molecular weight of 500.98 g/mol, XLogP of 3.30, 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]phenoxy]-2-fluoroacetyl]amino]hexanoic acid is sourced from PubChem (CID 67864995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).