2-[4-[1-[[3-chloro-4-(4-fluorophenyl)phenyl]sulfonyl-propylamino]propan-2-ylsulfanyl]-2-methylphenoxy]acetic acid

C27H29ClFNO5S2 — CID 68743025

IUPAC2-[4-[1-[[3-chloro-4-(4-fluorophenyl)phenyl]sulfonyl-propylamino]propan-2-ylsulfanyl]-2-methylphenoxy]acetic acid
SMILESCCCN(CC(C)Sc1ccc(OCC(=O)O)c(C)c1)S(=O)(=O)c1ccc(-c2ccc(F)cc2)c(Cl)c1
InChIInChI=1S/C27H29ClFNO5S2/c1-4-13-30(16-19(3)36-22-9-12-26(18(2)14-22)35-17-27(31)32)37(33,34)23-10-11-24(25(28)15-23)20-5-7-21(29)8-6-20/h5-12,14-15,19H,4,13,16-17H2,1-3H3,(H,31,32)
InChIKeySPQFCHRSNXRFKU-UHFFFAOYSA-N
MW566.12 g/mol
LogP6.50
Rot. Bonds12

About 2-[4-[1-[[3-chloro-4-(4-fluorophenyl)phenyl]sulfonyl-propylamino]propan-2-ylsulfanyl]-2-methylphenoxy]acetic acid

2-[4-[1-[[3-chloro-4-(4-fluorophenyl)phenyl]sulfonyl-propylamino]propan-2-ylsulfanyl]-2-methylphenoxy]acetic acid (PubChem CID 68743025) has the molecular formula C27H29ClFNO5S2 and a molecular weight of 566.12 g/mol. Its IUPAC name is 2-[4-[1-[[3-chloro-4-(4-fluorophenyl)phenyl]sulfonyl-propylamino]propan-2-ylsulfanyl]-2-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[1-[[3-chloro-4-(4-fluorophenyl)phenyl]sulfonyl-propylamino]propan-2-ylsulfanyl]-2-methylphenoxy]acetic acid
PubChem CID68743025
Molecular FormulaC27H29ClFNO5S2
Molecular Weight566.12 g/mol
Exact Mass565.12
IUPAC Name2-[4-[1-[[3-chloro-4-(4-fluorophenyl)phenyl]sulfonyl-propylamino]propan-2-ylsulfanyl]-2-methylphenoxy]acetic acid
SMILESCCCN(CC(C)Sc1ccc(OCC(=O)O)c(C)c1)S(=O)(=O)c1ccc(-c2ccc(F)cc2)c(Cl)c1
InChIInChI=1S/C27H29ClFNO5S2/c1-4-13-30(16-19(3)36-22-9-12-26(18(2)14-22)35-17-27(31)32)37(33,34)23-10-11-24(25(28)15-23)20-5-7-21(29)8-6-20/h5-12,14-15,19H,4,13,16-17H2,1-3H3,(H,31,32)
InChIKeySPQFCHRSNXRFKU-UHFFFAOYSA-N
XLogP6.50
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.12
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[4-[1-[[3-chloro-4-(4-fluorophenyl)phenyl]sulfonyl-propylamino]propan-2-ylsulfanyl]-2-methylphenoxy]acetic acid with MolForge

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Related Compounds

2-[4-[1-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-propylamino]propan-2-ylsulfanyl]-2-methylphenoxy]acetic acid
CID 68745823
2-[4-[2-[[4-(2-fluorophenyl)phenyl]sulfonyl-propylamino]ethylsulfanyl]-2-methylphenoxy]acetic acid
CID 58712928
ethyl 2-[4-[(2R)-1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl-propylamino]propan-2-yl]sulfanyl-2-methylphenoxy]acetate
CID 58713207
2-[2-methyl-4-[(2R)-1-[propyl-[4-(trifluoromethyl)phenyl]sulfanylamino]propan-2-yl]sulfanylphenoxy]acetic acid
CID 89104383
ethyl 2-[2-methyl-4-[(2R)-1-[[3-methyl-5-(trifluoromethyl)-1-benzothiophen-2-yl]sulfonyl-propylamino]propan-2-yl]sulfanylphenoxy]acetate
CID 58713127
2-[2-methyl-4-[3-[propyl-[2-(trifluoromethoxy)phenyl]sulfonylamino]propylsulfanyl]phenoxy]acetic acid
CID 58713174
4-ethoxy-N-(2-hydroxyethyl)-3-methyl-N-propylbenzenesulfonamide
CID 61425664
3-[(4-ethoxy-3-methylphenyl)sulfonyl-ethylamino]propanoic acid
CID 61010738
2-[4-[1-[3-(4-fluorophenyl)-2-methylphenyl]pentoxy]-2-methylphenoxy]acetic acid
CID 11743745
2-[2-methyl-4-[(1S)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]pentyl]sulfanylphenoxy]acetic acid
CID 10480651
2-[2-methyl-4-[2-(2,4,5-trichlorophenoxy)ethylsulfanyl]phenoxy]acetic acid
CID 22504737
2-methyl-3-[(4-methylphenyl)sulfonyl-propylamino]propanoic acid
CID 82326517

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[[3-chloro-4-(4-fluorophenyl)phenyl]sulfonyl-propylamino]propan-2-ylsulfanyl]-2-methylphenoxy]acetic acid?
The IUPAC name of 2-[4-[1-[[3-chloro-4-(4-fluorophenyl)phenyl]sulfonyl-propylamino]propan-2-ylsulfanyl]-2-methylphenoxy]acetic acid (CID 68743025) is 2-[4-[1-[[3-chloro-4-(4-fluorophenyl)phenyl]sulfonyl-propylamino]propan-2-ylsulfanyl]-2-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[1-[[3-chloro-4-(4-fluorophenyl)phenyl]sulfonyl-propylamino]propan-2-ylsulfanyl]-2-methylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[1-[[3-chloro-4-(4-fluorophenyl)phenyl]sulfonyl-propylamino]propan-2-ylsulfanyl]-2-methylphenoxy]acetic acid is CCCN(CC(C)Sc1ccc(OCC(=O)O)c(C)c1)S(=O)(=O)c1ccc(-c2ccc(F)cc2)c(Cl)c1.
What is the InChIKey of 2-[4-[1-[[3-chloro-4-(4-fluorophenyl)phenyl]sulfonyl-propylamino]propan-2-ylsulfanyl]-2-methylphenoxy]acetic acid?
The InChIKey is SPQFCHRSNXRFKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClFNO5S2/c1-4-13-30(16-19(3)36-22-9-12-26(18(2)14-22)35-17-27(31)32)37(33,34)23-10-11-24(25(28)15-23)20-5-7-21(29)8-6-20/h5-12,14-15,19H,4,13,16-17H2,1-3H3,(H,31,32).
What are the key properties of 2-[4-[1-[[3-chloro-4-(4-fluorophenyl)phenyl]sulfonyl-propylamino]propan-2-ylsulfanyl]-2-methylphenoxy]acetic acid?
2-[4-[1-[[3-chloro-4-(4-fluorophenyl)phenyl]sulfonyl-propylamino]propan-2-ylsulfanyl]-2-methylphenoxy]acetic acid has a molecular weight of 566.12 g/mol, XLogP of 6.50, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-[[3-chloro-4-(4-fluorophenyl)phenyl]sulfonyl-propylamino]propan-2-ylsulfanyl]-2-methylphenoxy]acetic acid is sourced from PubChem (CID 68743025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).