(E)-3-[4-[[2-[benzenesulfonyl(propyl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoic acid

C26H24F3NO5S — CID 22671983

IUPAC(E)-3-[4-[[2-[benzenesulfonyl(propyl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoic acid
SMILESCCCN(c1ccc(C(F)(F)F)cc1OCc1ccc(/C=C/C(=O)O)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C26H24F3NO5S/c1-2-16-30(36(33,34)22-6-4-3-5-7-22)23-14-13-21(26(27,28)29)17-24(23)35-18-20-10-8-19(9-11-20)12-15-25(31)32/h3-15,17H,2,16,18H2,1H3,(H,31,32)/b15-12+
InChIKeyGJPFIFUSSDHWOH-NTCAYCPXSA-N
MW519.54 g/mol
LogP5.99
Rot. Bonds10

About (E)-3-[4-[[2-[benzenesulfonyl(propyl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoic acid

(E)-3-[4-[[2-[benzenesulfonyl(propyl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoic acid (PubChem CID 22671983) has the molecular formula C26H24F3NO5S and a molecular weight of 519.54 g/mol. Its IUPAC name is (E)-3-[4-[[2-[benzenesulfonyl(propyl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[2-[benzenesulfonyl(propyl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoic acid
PubChem CID22671983
Molecular FormulaC26H24F3NO5S
Molecular Weight519.54 g/mol
Exact Mass519.13
IUPAC Name(E)-3-[4-[[2-[benzenesulfonyl(propyl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoic acid
SMILESCCCN(c1ccc(C(F)(F)F)cc1OCc1ccc(/C=C/C(=O)O)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C26H24F3NO5S/c1-2-16-30(36(33,34)22-6-4-3-5-7-22)23-14-13-21(26(27,28)29)17-24(23)35-18-20-10-8-19(9-11-20)12-15-25(31)32/h3-15,17H,2,16,18H2,1H3,(H,31,32)/b15-12+
InChIKeyGJPFIFUSSDHWOH-NTCAYCPXSA-N
XLogP5.99
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.54
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[4-[[2-[2-methylprop-2-enyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoic acid
CID 23106434
(E)-3-[4-[[2-[2-methylpropyl(1,3-thiazol-2-ylsulfonyl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoic acid
CID 10230612
3-[4-[[2-[(5-methylfuran-2-carbonyl)-propan-2-ylamino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoic acid
CID 69206508
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
3-[3-chloro-4-[[2-[2-methylpropyl(pyridin-3-ylsulfonyl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoic acid
CID 66622802
2-[3-[[2-[benzenesulfonyl(propan-2-yl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]acetic acid
CID 22672061
3-[4-[(2-fluorophenoxy)methyl]phenyl]prop-2-enoic acid
CID 76908430
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
4-methoxy-N-[2-phenylmethoxy-4-(trifluoromethyl)phenyl]-N-propan-2-ylbenzenesulfonamide
CID 141001977
3-[3-[[2-[benzenesulfonyl(propan-2-yl)amino]-5-methylphenoxy]methyl]phenyl]prop-2-enoic acid
CID 141001980

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[2-[benzenesulfonyl(propyl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[2-[benzenesulfonyl(propyl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoic acid (CID 22671983) is (E)-3-[4-[[2-[benzenesulfonyl(propyl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[2-[benzenesulfonyl(propyl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[2-[benzenesulfonyl(propyl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoic acid is CCCN(c1ccc(C(F)(F)F)cc1OCc1ccc(/C=C/C(=O)O)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of (E)-3-[4-[[2-[benzenesulfonyl(propyl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoic acid?
The InChIKey is GJPFIFUSSDHWOH-NTCAYCPXSA-N. The full InChI is InChI=1S/C26H24F3NO5S/c1-2-16-30(36(33,34)22-6-4-3-5-7-22)23-14-13-21(26(27,28)29)17-24(23)35-18-20-10-8-19(9-11-20)12-15-25(31)32/h3-15,17H,2,16,18H2,1H3,(H,31,32)/b15-12+.
What are the key properties of (E)-3-[4-[[2-[benzenesulfonyl(propyl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[[2-[benzenesulfonyl(propyl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoic acid has a molecular weight of 519.54 g/mol, XLogP of 5.99, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[2-[benzenesulfonyl(propyl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 22671983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).