2-[2-methyl-4-[3-[propyl-[2-(trifluoromethoxy)phenyl]sulfonylamino]propylsulfanyl]phenoxy]acetic acid

C22H26F3NO6S2 — CID 58713174

IUPAC2-[2-methyl-4-[3-[propyl-[2-(trifluoromethoxy)phenyl]sulfonylamino]propylsulfanyl]phenoxy]acetic acid
SMILESCCCN(CCCSc1ccc(OCC(=O)O)c(C)c1)S(=O)(=O)c1ccccc1OC(F)(F)F
InChIInChI=1S/C22H26F3NO6S2/c1-3-11-26(34(29,30)20-8-5-4-7-19(20)32-22(23,24)25)12-6-13-33-17-9-10-18(16(2)14-17)31-15-21(27)28/h4-5,7-10,14H,3,6,11-13,15H2,1-2H3,(H,27,28)
InChIKeyVODYQIZLJWKXDT-UHFFFAOYSA-N
MW521.58 g/mol
LogP4.94
Rot. Bonds13

About 2-[2-methyl-4-[3-[propyl-[2-(trifluoromethoxy)phenyl]sulfonylamino]propylsulfanyl]phenoxy]acetic acid

2-[2-methyl-4-[3-[propyl-[2-(trifluoromethoxy)phenyl]sulfonylamino]propylsulfanyl]phenoxy]acetic acid (PubChem CID 58713174) has the molecular formula C22H26F3NO6S2 and a molecular weight of 521.58 g/mol. Its IUPAC name is 2-[2-methyl-4-[3-[propyl-[2-(trifluoromethoxy)phenyl]sulfonylamino]propylsulfanyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-4-[3-[propyl-[2-(trifluoromethoxy)phenyl]sulfonylamino]propylsulfanyl]phenoxy]acetic acid
PubChem CID58713174
Molecular FormulaC22H26F3NO6S2
Molecular Weight521.58 g/mol
Exact Mass521.12
IUPAC Name2-[2-methyl-4-[3-[propyl-[2-(trifluoromethoxy)phenyl]sulfonylamino]propylsulfanyl]phenoxy]acetic acid
SMILESCCCN(CCCSc1ccc(OCC(=O)O)c(C)c1)S(=O)(=O)c1ccccc1OC(F)(F)F
InChIInChI=1S/C22H26F3NO6S2/c1-3-11-26(34(29,30)20-8-5-4-7-19(20)32-22(23,24)25)12-6-13-33-17-9-10-18(16(2)14-17)31-15-21(27)28/h4-5,7-10,14H,3,6,11-13,15H2,1-2H3,(H,27,28)
InChIKeyVODYQIZLJWKXDT-UHFFFAOYSA-N
XLogP4.94
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.58
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[2-[[4-(2-fluorophenyl)phenyl]sulfonyl-propylamino]ethylsulfanyl]-2-methylphenoxy]acetic acid
CID 58712928
2-[2-methyl-4-[2-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonyl-propylamino]ethylsulfanyl]phenoxy]acetic acid
CID 58712972
N,N-bis(2-methoxyethyl)-2-(trifluoromethoxy)benzenesulfonamide
CID 55512150
2-[4-[2-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl-propylamino]ethylsulfanyl]-2-(1,1-difluoroethyl)phenoxy]acetic acid
CID 162579901
2-[4-[1-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-propylamino]propan-2-ylsulfanyl]-2-methylphenoxy]acetic acid
CID 68745823
2-[4-[2-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl-(3-phenylpropyl)amino]ethylsulfanyl]-2-methylphenoxy]acetic acid
CID 58713137
2-(4-but-2-enylsulfanyl-2-methylphenoxy)acetic acid
CID 141066377
2-[2-methyl-4-[(1S)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]pentyl]sulfanylphenoxy]acetic acid
CID 10480651
2-[4-[1-[[3-chloro-4-(4-fluorophenyl)phenyl]sulfonyl-propylamino]propan-2-ylsulfanyl]-2-methylphenoxy]acetic acid
CID 68743025
2-[2-methyl-4-[2-[(E)-1-(4-phenylphenyl)propylideneamino]oxyethylsulfanyl]phenoxy]acetic acid
CID 87833830
2-[2-methyl-4-[2-(2,4,5-trichlorophenoxy)ethylsulfanyl]phenoxy]acetic acid
CID 22504737
2-[2-methyl-4-[3-[4-[2-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]propoxy]phenoxy]acetic acid
CID 90825522

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-4-[3-[propyl-[2-(trifluoromethoxy)phenyl]sulfonylamino]propylsulfanyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-methyl-4-[3-[propyl-[2-(trifluoromethoxy)phenyl]sulfonylamino]propylsulfanyl]phenoxy]acetic acid (CID 58713174) is 2-[2-methyl-4-[3-[propyl-[2-(trifluoromethoxy)phenyl]sulfonylamino]propylsulfanyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-methyl-4-[3-[propyl-[2-(trifluoromethoxy)phenyl]sulfonylamino]propylsulfanyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-methyl-4-[3-[propyl-[2-(trifluoromethoxy)phenyl]sulfonylamino]propylsulfanyl]phenoxy]acetic acid is CCCN(CCCSc1ccc(OCC(=O)O)c(C)c1)S(=O)(=O)c1ccccc1OC(F)(F)F.
What is the InChIKey of 2-[2-methyl-4-[3-[propyl-[2-(trifluoromethoxy)phenyl]sulfonylamino]propylsulfanyl]phenoxy]acetic acid?
The InChIKey is VODYQIZLJWKXDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3NO6S2/c1-3-11-26(34(29,30)20-8-5-4-7-19(20)32-22(23,24)25)12-6-13-33-17-9-10-18(16(2)14-17)31-15-21(27)28/h4-5,7-10,14H,3,6,11-13,15H2,1-2H3,(H,27,28).
What are the key properties of 2-[2-methyl-4-[3-[propyl-[2-(trifluoromethoxy)phenyl]sulfonylamino]propylsulfanyl]phenoxy]acetic acid?
2-[2-methyl-4-[3-[propyl-[2-(trifluoromethoxy)phenyl]sulfonylamino]propylsulfanyl]phenoxy]acetic acid has a molecular weight of 521.58 g/mol, XLogP of 4.94, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-4-[3-[propyl-[2-(trifluoromethoxy)phenyl]sulfonylamino]propylsulfanyl]phenoxy]acetic acid is sourced from PubChem (CID 58713174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).