2-[3-[2-[(4-chlorophenyl)sulfonyl-octylamino]ethyl]phenoxy]acetic acid

C24H32ClNO5S — CID 67938057

IUPAC2-[3-[2-[(4-chlorophenyl)sulfonyl-octylamino]ethyl]phenoxy]acetic acid
SMILESCCCCCCCCN(CCc1cccc(OCC(=O)O)c1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C24H32ClNO5S/c1-2-3-4-5-6-7-16-26(32(29,30)23-13-11-21(25)12-14-23)17-15-20-9-8-10-22(18-20)31-19-24(27)28/h8-14,18H,2-7,15-17,19H2,1H3,(H,27,28)
InChIKeyFOACBXLIKJXYEC-UHFFFAOYSA-N
MW482.04 g/mol
LogP5.40
Rot. Bonds15

About 2-[3-[2-[(4-chlorophenyl)sulfonyl-octylamino]ethyl]phenoxy]acetic acid

2-[3-[2-[(4-chlorophenyl)sulfonyl-octylamino]ethyl]phenoxy]acetic acid (PubChem CID 67938057) has the molecular formula C24H32ClNO5S and a molecular weight of 482.04 g/mol. Its IUPAC name is 2-[3-[2-[(4-chlorophenyl)sulfonyl-octylamino]ethyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[2-[(4-chlorophenyl)sulfonyl-octylamino]ethyl]phenoxy]acetic acid
PubChem CID67938057
Molecular FormulaC24H32ClNO5S
Molecular Weight482.04 g/mol
Exact Mass481.17
IUPAC Name2-[3-[2-[(4-chlorophenyl)sulfonyl-octylamino]ethyl]phenoxy]acetic acid
SMILESCCCCCCCCN(CCc1cccc(OCC(=O)O)c1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C24H32ClNO5S/c1-2-3-4-5-6-7-16-26(32(29,30)23-13-11-21(25)12-14-23)17-15-20-9-8-10-22(18-20)31-19-24(27)28/h8-14,18H,2-7,15-17,19H2,1H3,(H,27,28)
InChIKeyFOACBXLIKJXYEC-UHFFFAOYSA-N
XLogP5.40
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.04
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N,N-dihexylbenzenesulfonamide
CID 3310777
2-[3-[[(4-methylphenyl)sulfonyl-[2-(4-sulfamoylphenyl)ethyl]amino]methyl]phenoxy]acetic acid
CID 177380864
2-[3-[[(4-tert-butylphenyl)sulfonyl-[2-(4-sulfamoylphenyl)ethyl]amino]methyl]phenoxy]acetic acid
CID 177380868
2-[3-[[(2,5-dichlorophenyl)sulfonyl-[2-(4-sulfamoylphenyl)ethyl]amino]methyl]phenoxy]acetic acid
CID 177380869
2-[4-[benzyl(propyl)sulfamoyl]phenoxy]acetic acid
CID 113222280
3-[(4-chlorophenyl)sulfonyl-pentylamino]-N-hydroxypropanamide
CID 142683275
2-[3-(3-methylsulfonyloxypropyl)phenoxy]acetic acid
CID 87488256
2-[3-(7-tert-butylsulfonylheptyl)phenoxy]acetic acid
CID 158703910
3-[3-[(4-chlorophenyl)sulfonyl-methylamino]propoxy]benzoic acid
CID 14917015
2-[3-(2-hydroxyethyl)phenoxy]acetic acid
CID 19830841
2-[3-[(4-chlorophenyl)sulfonylamino]phenoxy]acetic acid
CID 17341772
2-[3-(14-iodotetradecyl)phenoxy]acetic acid
CID 118534007

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[(4-chlorophenyl)sulfonyl-octylamino]ethyl]phenoxy]acetic acid?
The IUPAC name of 2-[3-[2-[(4-chlorophenyl)sulfonyl-octylamino]ethyl]phenoxy]acetic acid (CID 67938057) is 2-[3-[2-[(4-chlorophenyl)sulfonyl-octylamino]ethyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[2-[(4-chlorophenyl)sulfonyl-octylamino]ethyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[2-[(4-chlorophenyl)sulfonyl-octylamino]ethyl]phenoxy]acetic acid is CCCCCCCCN(CCc1cccc(OCC(=O)O)c1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[3-[2-[(4-chlorophenyl)sulfonyl-octylamino]ethyl]phenoxy]acetic acid?
The InChIKey is FOACBXLIKJXYEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32ClNO5S/c1-2-3-4-5-6-7-16-26(32(29,30)23-13-11-21(25)12-14-23)17-15-20-9-8-10-22(18-20)31-19-24(27)28/h8-14,18H,2-7,15-17,19H2,1H3,(H,27,28).
What are the key properties of 2-[3-[2-[(4-chlorophenyl)sulfonyl-octylamino]ethyl]phenoxy]acetic acid?
2-[3-[2-[(4-chlorophenyl)sulfonyl-octylamino]ethyl]phenoxy]acetic acid has a molecular weight of 482.04 g/mol, XLogP of 5.40, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[(4-chlorophenyl)sulfonyl-octylamino]ethyl]phenoxy]acetic acid is sourced from PubChem (CID 67938057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).