2-[3-[[2-[benzenesulfonyl(propan-2-yl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]acetic acid

C25H24F3NO5S — CID 22672061

IUPAC2-[3-[[2-[benzenesulfonyl(propan-2-yl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]acetic acid
SMILESCC(C)N(c1ccc(C(F)(F)F)cc1OCc1cccc(CC(=O)O)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C25H24F3NO5S/c1-17(2)29(35(32,33)21-9-4-3-5-10-21)22-12-11-20(25(26,27)28)15-23(22)34-16-19-8-6-7-18(13-19)14-24(30)31/h3-13,15,17H,14,16H2,1-2H3,(H,30,31)
InChIKeyMWCYKNHVUXOJSM-UHFFFAOYSA-N
MW507.53 g/mol
LogP5.52
Rot. Bonds9

About 2-[3-[[2-[benzenesulfonyl(propan-2-yl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]acetic acid

2-[3-[[2-[benzenesulfonyl(propan-2-yl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]acetic acid (PubChem CID 22672061) has the molecular formula C25H24F3NO5S and a molecular weight of 507.53 g/mol. Its IUPAC name is 2-[3-[[2-[benzenesulfonyl(propan-2-yl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[[2-[benzenesulfonyl(propan-2-yl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]acetic acid
PubChem CID22672061
Molecular FormulaC25H24F3NO5S
Molecular Weight507.53 g/mol
Exact Mass507.13
IUPAC Name2-[3-[[2-[benzenesulfonyl(propan-2-yl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]acetic acid
SMILESCC(C)N(c1ccc(C(F)(F)F)cc1OCc1cccc(CC(=O)O)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C25H24F3NO5S/c1-17(2)29(35(32,33)21-9-4-3-5-10-21)22-12-11-20(25(26,27)28)15-23(22)34-16-19-8-6-7-18(13-19)14-24(30)31/h3-13,15,17H,14,16H2,1-2H3,(H,30,31)
InChIKeyMWCYKNHVUXOJSM-UHFFFAOYSA-N
XLogP5.52
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.53
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-methoxy-N-[2-phenylmethoxy-4-(trifluoromethyl)phenyl]-N-propan-2-ylbenzenesulfonamide
CID 141001977
6-[2-[benzenesulfonyl(propan-2-yl)amino]-5-(trifluoromethyl)phenoxy]hexanoic acid
CID 139818471
4-[[2-[(4-hydroxyphenyl)sulfonyl-propan-2-ylamino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid
CID 22672099
4-[[2-[(4-methylphenyl)sulfonyl-propan-2-ylamino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid
CID 12017694
5-[2-[benzenesulfonyl(propan-2-yl)amino]-5-(trifluoromethyl)phenoxy]hexanoic acid
CID 139818476
3-[4-[[2-[propan-2-yl(propan-2-ylsulfonyl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]propanoic acid
CID 162547898
3-[3-[[2-[benzenesulfonyl(propan-2-yl)amino]-5-methylphenoxy]methyl]phenyl]prop-2-enoic acid
CID 141001980
4-[[2-[benzenesulfonyl(methyl)amino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid;N,N-dimethylformamide
CID 22672174
methoxymethyl 4-[[2-[benzenesulfonyl(methyl)amino]-5-(trifluoromethyl)phenoxy]methyl]benzoate
CID 87204690
4-[[2-[cyclohexylsulfonyl(propan-2-yl)amino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid
CID 22672012
(E)-3-[4-[[2-[benzenesulfonyl(propyl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoic acid
CID 22671983
methyl 4-[[2-[benzenesulfonyl(propan-2-yl)amino]-5-(trifluoromethyl)anilino]methyl]benzoate
CID 22672017

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2-[benzenesulfonyl(propan-2-yl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]acetic acid?
The IUPAC name of 2-[3-[[2-[benzenesulfonyl(propan-2-yl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]acetic acid (CID 22672061) is 2-[3-[[2-[benzenesulfonyl(propan-2-yl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[[2-[benzenesulfonyl(propan-2-yl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]acetic acid?
The canonical SMILES for 2-[3-[[2-[benzenesulfonyl(propan-2-yl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]acetic acid is CC(C)N(c1ccc(C(F)(F)F)cc1OCc1cccc(CC(=O)O)c1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[3-[[2-[benzenesulfonyl(propan-2-yl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]acetic acid?
The InChIKey is MWCYKNHVUXOJSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3NO5S/c1-17(2)29(35(32,33)21-9-4-3-5-10-21)22-12-11-20(25(26,27)28)15-23(22)34-16-19-8-6-7-18(13-19)14-24(30)31/h3-13,15,17H,14,16H2,1-2H3,(H,30,31).
What are the key properties of 2-[3-[[2-[benzenesulfonyl(propan-2-yl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]acetic acid?
2-[3-[[2-[benzenesulfonyl(propan-2-yl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]acetic acid has a molecular weight of 507.53 g/mol, XLogP of 5.52, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[2-[benzenesulfonyl(propan-2-yl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]acetic acid is sourced from PubChem (CID 22672061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).