2-[4-[3-[[5-(4-fluorophenyl)thiophen-2-yl]sulfonyl-propylamino]propyl]phenoxy]-2-methylpropanoic acid

C26H30FNO5S2 — CID 58713213

IUPAC2-[4-[3-[[5-(4-fluorophenyl)thiophen-2-yl]sulfonyl-propylamino]propyl]phenoxy]-2-methylpropanoic acid
SMILESCCCN(CCCc1ccc(OC(C)(C)C(=O)O)cc1)S(=O)(=O)c1ccc(-c2ccc(F)cc2)s1
InChIInChI=1S/C26H30FNO5S2/c1-4-17-28(18-5-6-19-7-13-22(14-8-19)33-26(2,3)25(29)30)35(31,32)24-16-15-23(34-24)20-9-11-21(27)12-10-20/h7-16H,4-6,17-18H2,1-3H3,(H,29,30)
InChIKeyQQFIXFPLIKENRG-UHFFFAOYSA-N
MW519.66 g/mol
LogP5.83
Rot. Bonds12

About 2-[4-[3-[[5-(4-fluorophenyl)thiophen-2-yl]sulfonyl-propylamino]propyl]phenoxy]-2-methylpropanoic acid

2-[4-[3-[[5-(4-fluorophenyl)thiophen-2-yl]sulfonyl-propylamino]propyl]phenoxy]-2-methylpropanoic acid (PubChem CID 58713213) has the molecular formula C26H30FNO5S2 and a molecular weight of 519.66 g/mol. Its IUPAC name is 2-[4-[3-[[5-(4-fluorophenyl)thiophen-2-yl]sulfonyl-propylamino]propyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[3-[[5-(4-fluorophenyl)thiophen-2-yl]sulfonyl-propylamino]propyl]phenoxy]-2-methylpropanoic acid
PubChem CID58713213
Molecular FormulaC26H30FNO5S2
Molecular Weight519.66 g/mol
Exact Mass519.15
IUPAC Name2-[4-[3-[[5-(4-fluorophenyl)thiophen-2-yl]sulfonyl-propylamino]propyl]phenoxy]-2-methylpropanoic acid
SMILESCCCN(CCCc1ccc(OC(C)(C)C(=O)O)cc1)S(=O)(=O)c1ccc(-c2ccc(F)cc2)s1
InChIInChI=1S/C26H30FNO5S2/c1-4-17-28(18-5-6-19-7-13-22(14-8-19)33-26(2,3)25(29)30)35(31,32)24-16-15-23(34-24)20-9-11-21(27)12-10-20/h7-16H,4-6,17-18H2,1-3H3,(H,29,30)
InChIKeyQQFIXFPLIKENRG-UHFFFAOYSA-N
XLogP5.83
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.66
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[4-[3-[[5-(4-fluorophenyl)thiophen-2-yl]sulfonyl-propylamino]propyl]phenoxy]-2-methylpropanoic acid with MolForge

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Related Compounds

2-methyl-2-[4-[3-[[5-(2-methylsulfanylpyrimidin-4-yl)thiophen-2-yl]sulfonyl-propylamino]propyl]phenoxy]propanoic acid
CID 58713293
2-[4-[3-[(3-bromophenyl)sulfonyl-propylamino]propyl]phenoxy]-2-methylpropanoic acid
CID 58713313
2-methyl-2-[4-[3-[naphthalen-2-ylsulfonyl(pentyl)amino]propyl]phenoxy]propanoic acid
CID 58713380
2-[4-[2-[5-(4-fluorophenyl)pyrimidin-2-yl]oxyethyl]phenoxy]-2-methylpropanoic acid
CID 24754074
2-[4-[3-[(2,6-dimethoxyphenyl)carbamoyl-heptylamino]propyl]phenoxy]-2-methylpropanoic acid
CID 67686088
2-[4-[2-[(5-ethylpyrimidin-2-yl)-[(4-fluorophenyl)methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid
CID 10238266
2-(4-fluorophenoxy)-N-(2-hydroxyethyl)-2-methyl-N-propylpropanamide
CID 60656685
3-[4-[3-[(4-phenylphenyl)sulfonyl-propylamino]propyl]phenyl]propanoic acid
CID 58712936
2-[4-[2-[butyl-(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoic acid
CID 10645655
2-[4-[3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfinyl-propylamino]propyl]phenoxy]-2-methylpropanoic acid
CID 71146179
4-(4-fluorophenyl)-N,N-dipropylbutanamide
CID 110297678
2-[3-[4-[[amino-[(4-methylphenyl)methyl]carbamoyl]-propylamino]pent-4-enyl]phenoxy]-2-methylpropanoic acid
CID 89293737

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[[5-(4-fluorophenyl)thiophen-2-yl]sulfonyl-propylamino]propyl]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[3-[[5-(4-fluorophenyl)thiophen-2-yl]sulfonyl-propylamino]propyl]phenoxy]-2-methylpropanoic acid (CID 58713213) is 2-[4-[3-[[5-(4-fluorophenyl)thiophen-2-yl]sulfonyl-propylamino]propyl]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[3-[[5-(4-fluorophenyl)thiophen-2-yl]sulfonyl-propylamino]propyl]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[3-[[5-(4-fluorophenyl)thiophen-2-yl]sulfonyl-propylamino]propyl]phenoxy]-2-methylpropanoic acid is CCCN(CCCc1ccc(OC(C)(C)C(=O)O)cc1)S(=O)(=O)c1ccc(-c2ccc(F)cc2)s1.
What is the InChIKey of 2-[4-[3-[[5-(4-fluorophenyl)thiophen-2-yl]sulfonyl-propylamino]propyl]phenoxy]-2-methylpropanoic acid?
The InChIKey is QQFIXFPLIKENRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FNO5S2/c1-4-17-28(18-5-6-19-7-13-22(14-8-19)33-26(2,3)25(29)30)35(31,32)24-16-15-23(34-24)20-9-11-21(27)12-10-20/h7-16H,4-6,17-18H2,1-3H3,(H,29,30).
What are the key properties of 2-[4-[3-[[5-(4-fluorophenyl)thiophen-2-yl]sulfonyl-propylamino]propyl]phenoxy]-2-methylpropanoic acid?
2-[4-[3-[[5-(4-fluorophenyl)thiophen-2-yl]sulfonyl-propylamino]propyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 519.66 g/mol, XLogP of 5.83, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[[5-(4-fluorophenyl)thiophen-2-yl]sulfonyl-propylamino]propyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 58713213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).