4-[[2-[(4-hydroxyphenyl)sulfonyl-propan-2-ylamino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid

C24H22F3NO6S — CID 22672099

IUPAC4-[[2-[(4-hydroxyphenyl)sulfonyl-propan-2-ylamino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid
SMILESCC(C)N(c1ccc(C(F)(F)F)cc1OCc1ccc(C(=O)O)cc1)S(=O)(=O)c1ccc(O)cc1
InChIInChI=1S/C24H22F3NO6S/c1-15(2)28(35(32,33)20-10-8-19(29)9-11-20)21-12-7-18(24(25,26)27)13-22(21)34-14-16-3-5-17(6-4-16)23(30)31/h3-13,15,29H,14H2,1-2H3,(H,30,31)
InChIKeyXPKOCCHLBAFVLG-UHFFFAOYSA-N
MW509.50 g/mol
LogP5.29
Rot. Bonds8

About 4-[[2-[(4-hydroxyphenyl)sulfonyl-propan-2-ylamino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid

4-[[2-[(4-hydroxyphenyl)sulfonyl-propan-2-ylamino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid (PubChem CID 22672099) has the molecular formula C24H22F3NO6S and a molecular weight of 509.50 g/mol. Its IUPAC name is 4-[[2-[(4-hydroxyphenyl)sulfonyl-propan-2-ylamino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-[(4-hydroxyphenyl)sulfonyl-propan-2-ylamino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid
PubChem CID22672099
Molecular FormulaC24H22F3NO6S
Molecular Weight509.50 g/mol
Exact Mass509.11
IUPAC Name4-[[2-[(4-hydroxyphenyl)sulfonyl-propan-2-ylamino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid
SMILESCC(C)N(c1ccc(C(F)(F)F)cc1OCc1ccc(C(=O)O)cc1)S(=O)(=O)c1ccc(O)cc1
InChIInChI=1S/C24H22F3NO6S/c1-15(2)28(35(32,33)20-10-8-19(29)9-11-20)21-12-7-18(24(25,26)27)13-22(21)34-14-16-3-5-17(6-4-16)23(30)31/h3-13,15,29H,14H2,1-2H3,(H,30,31)
InChIKeyXPKOCCHLBAFVLG-UHFFFAOYSA-N
XLogP5.29
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.50
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[2-[(4-methylphenyl)sulfonyl-propan-2-ylamino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid
CID 12017694
4-methoxy-N-[2-phenylmethoxy-4-(trifluoromethyl)phenyl]-N-propan-2-ylbenzenesulfonamide
CID 141001977
4-[[2-[cyclohexylsulfonyl(propan-2-yl)amino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid
CID 22672012
2-[3-[[2-[benzenesulfonyl(propan-2-yl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]acetic acid
CID 22672061
4-[[2-[benzenesulfonyl(methyl)amino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid;N,N-dimethylformamide
CID 22672174
4-[[2-[furan-2-ylsulfonyl(propan-2-yl)amino]-4-(trifluoromethyl)phenoxy]methyl]benzoic acid
CID 22672154
3-[4-[[2-[propan-2-yl(propan-2-ylsulfonyl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]propanoic acid
CID 162547898
6-[2-[benzenesulfonyl(propan-2-yl)amino]-5-(trifluoromethyl)phenoxy]hexanoic acid
CID 139818471
4-[[5-methyl-2-[methylsulfonyl(propan-2-yl)amino]phenoxy]methyl]benzoic acid
CID 22672084
methoxymethyl 4-[[2-[benzenesulfonyl(methyl)amino]-5-(trifluoromethyl)phenoxy]methyl]benzoate
CID 87204690
4-[(E)-2-[2-[benzenesulfonyl(propan-2-yl)amino]-5-(trifluoromethyl)phenyl]ethenyl]benzoic acid
CID 12017709
5-[2-[benzenesulfonyl(propan-2-yl)amino]-5-(trifluoromethyl)phenoxy]hexanoic acid
CID 139818476

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(4-hydroxyphenyl)sulfonyl-propan-2-ylamino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[2-[(4-hydroxyphenyl)sulfonyl-propan-2-ylamino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid (CID 22672099) is 4-[[2-[(4-hydroxyphenyl)sulfonyl-propan-2-ylamino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-[(4-hydroxyphenyl)sulfonyl-propan-2-ylamino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[2-[(4-hydroxyphenyl)sulfonyl-propan-2-ylamino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid is CC(C)N(c1ccc(C(F)(F)F)cc1OCc1ccc(C(=O)O)cc1)S(=O)(=O)c1ccc(O)cc1.
What is the InChIKey of 4-[[2-[(4-hydroxyphenyl)sulfonyl-propan-2-ylamino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid?
The InChIKey is XPKOCCHLBAFVLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3NO6S/c1-15(2)28(35(32,33)20-10-8-19(29)9-11-20)21-12-7-18(24(25,26)27)13-22(21)34-14-16-3-5-17(6-4-16)23(30)31/h3-13,15,29H,14H2,1-2H3,(H,30,31).
What are the key properties of 4-[[2-[(4-hydroxyphenyl)sulfonyl-propan-2-ylamino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid?
4-[[2-[(4-hydroxyphenyl)sulfonyl-propan-2-ylamino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid has a molecular weight of 509.50 g/mol, XLogP of 5.29, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(4-hydroxyphenyl)sulfonyl-propan-2-ylamino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid is sourced from PubChem (CID 22672099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).