6-[2-[benzenesulfonyl(propan-2-yl)amino]-5-(trifluoromethyl)phenoxy]hexanoic acid

C22H26F3NO5S — CID 139818471

IUPAC6-[2-[benzenesulfonyl(propan-2-yl)amino]-5-(trifluoromethyl)phenoxy]hexanoic acid
SMILESCC(C)N(c1ccc(C(F)(F)F)cc1OCCCCCC(=O)O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H26F3NO5S/c1-16(2)26(32(29,30)18-9-5-3-6-10-18)19-13-12-17(22(23,24)25)15-20(19)31-14-8-4-7-11-21(27)28/h3,5-6,9-10,12-13,15-16H,4,7-8,11,14H2,1-2H3,(H,27,28)
InChIKeyBZKOFJOAFCYRLB-UHFFFAOYSA-N
MW473.51 g/mol
LogP5.33
Rot. Bonds11

About 6-[2-[benzenesulfonyl(propan-2-yl)amino]-5-(trifluoromethyl)phenoxy]hexanoic acid

6-[2-[benzenesulfonyl(propan-2-yl)amino]-5-(trifluoromethyl)phenoxy]hexanoic acid (PubChem CID 139818471) has the molecular formula C22H26F3NO5S and a molecular weight of 473.51 g/mol. Its IUPAC name is 6-[2-[benzenesulfonyl(propan-2-yl)amino]-5-(trifluoromethyl)phenoxy]hexanoic acid.

Molecular Properties

Compound Name6-[2-[benzenesulfonyl(propan-2-yl)amino]-5-(trifluoromethyl)phenoxy]hexanoic acid
PubChem CID139818471
Molecular FormulaC22H26F3NO5S
Molecular Weight473.51 g/mol
Exact Mass473.15
IUPAC Name6-[2-[benzenesulfonyl(propan-2-yl)amino]-5-(trifluoromethyl)phenoxy]hexanoic acid
SMILESCC(C)N(c1ccc(C(F)(F)F)cc1OCCCCCC(=O)O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H26F3NO5S/c1-16(2)26(32(29,30)18-9-5-3-6-10-18)19-13-12-17(22(23,24)25)15-20(19)31-14-8-4-7-11-21(27)28/h3,5-6,9-10,12-13,15-16H,4,7-8,11,14H2,1-2H3,(H,27,28)
InChIKeyBZKOFJOAFCYRLB-UHFFFAOYSA-N
XLogP5.33
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.51
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[2-[benzenesulfonyl(propan-2-yl)amino]-5-(trifluoromethyl)phenoxy]hexanoic acid
CID 139818476
2-[3-[[2-[benzenesulfonyl(propan-2-yl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]acetic acid
CID 22672061
4-methoxy-N-[2-phenylmethoxy-4-(trifluoromethyl)phenyl]-N-propan-2-ylbenzenesulfonamide
CID 141001977
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
3-[4-[[2-[propan-2-yl(propan-2-ylsulfonyl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]propanoic acid
CID 162547898
4-[(E)-2-[2-[benzenesulfonyl(propan-2-yl)amino]-5-(trifluoromethyl)phenyl]ethenyl]benzoic acid
CID 12017709
methyl 4-[[2-[benzenesulfonyl(propan-2-yl)amino]-5-(trifluoromethyl)anilino]methyl]benzoate
CID 22672017
4-[2-[2-fluoro-4-(trifluoromethyl)phenyl]phenoxy]butanoic acid
CID 166342781
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
9-[2-(3-carboxypropoxy)phenoxy]nonanoic acid
CID 18795798

Frequently Asked Questions

What is the IUPAC name of 6-[2-[benzenesulfonyl(propan-2-yl)amino]-5-(trifluoromethyl)phenoxy]hexanoic acid?
The IUPAC name of 6-[2-[benzenesulfonyl(propan-2-yl)amino]-5-(trifluoromethyl)phenoxy]hexanoic acid (CID 139818471) is 6-[2-[benzenesulfonyl(propan-2-yl)amino]-5-(trifluoromethyl)phenoxy]hexanoic acid.
What is the SMILES notation for 6-[2-[benzenesulfonyl(propan-2-yl)amino]-5-(trifluoromethyl)phenoxy]hexanoic acid?
The canonical SMILES for 6-[2-[benzenesulfonyl(propan-2-yl)amino]-5-(trifluoromethyl)phenoxy]hexanoic acid is CC(C)N(c1ccc(C(F)(F)F)cc1OCCCCCC(=O)O)S(=O)(=O)c1ccccc1.
What is the InChIKey of 6-[2-[benzenesulfonyl(propan-2-yl)amino]-5-(trifluoromethyl)phenoxy]hexanoic acid?
The InChIKey is BZKOFJOAFCYRLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3NO5S/c1-16(2)26(32(29,30)18-9-5-3-6-10-18)19-13-12-17(22(23,24)25)15-20(19)31-14-8-4-7-11-21(27)28/h3,5-6,9-10,12-13,15-16H,4,7-8,11,14H2,1-2H3,(H,27,28).
What are the key properties of 6-[2-[benzenesulfonyl(propan-2-yl)amino]-5-(trifluoromethyl)phenoxy]hexanoic acid?
6-[2-[benzenesulfonyl(propan-2-yl)amino]-5-(trifluoromethyl)phenoxy]hexanoic acid has a molecular weight of 473.51 g/mol, XLogP of 5.33, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[benzenesulfonyl(propan-2-yl)amino]-5-(trifluoromethyl)phenoxy]hexanoic acid is sourced from PubChem (CID 139818471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).