(E)-4-[4-[[2-[(4-tert-butylphenyl)methyl]-3,4-dichlorophenyl]sulfonylamino]phenyl]-2-[[3-(trifluoromethyl)phenyl]methyl]but-3-enoic acid

C35H32Cl2F3NO4S — CID 69347155

IUPAC(E)-4-[4-[[2-[(4-tert-butylphenyl)methyl]-3,4-dichlorophenyl]sulfonylamino]phenyl]-2-[[3-(trifluoromethyl)phenyl]methyl]but-3-enoic acid
SMILESCC(C)(C)c1ccc(Cc2c(S(=O)(=O)Nc3ccc(/C=C/C(Cc4cccc(C(F)(F)F)c4)C(=O)O)cc3)ccc(Cl)c2Cl)cc1
InChIInChI=1S/C35H32Cl2F3NO4S/c1-34(2,3)26-13-8-23(9-14-26)21-29-31(18-17-30(36)32(29)37)46(44,45)41-28-15-10-22(11-16-28)7-12-25(33(42)43)19-24-5-4-6-27(20-24)35(38,39)40/h4-18,20,25,41H,19,21H2,1-3H3,(H,42,43)/b12-7+
InChIKeyJKZCAWSTLPXWEP-KPKJPENVSA-N
MW690.61 g/mol
LogP9.66
Rot. Bonds10

About (E)-4-[4-[[2-[(4-tert-butylphenyl)methyl]-3,4-dichlorophenyl]sulfonylamino]phenyl]-2-[[3-(trifluoromethyl)phenyl]methyl]but-3-enoic acid

(E)-4-[4-[[2-[(4-tert-butylphenyl)methyl]-3,4-dichlorophenyl]sulfonylamino]phenyl]-2-[[3-(trifluoromethyl)phenyl]methyl]but-3-enoic acid (PubChem CID 69347155) has the molecular formula C35H32Cl2F3NO4S and a molecular weight of 690.61 g/mol. Its IUPAC name is (E)-4-[4-[[2-[(4-tert-butylphenyl)methyl]-3,4-dichlorophenyl]sulfonylamino]phenyl]-2-[[3-(trifluoromethyl)phenyl]methyl]but-3-enoic acid.

Molecular Properties

Compound Name(E)-4-[4-[[2-[(4-tert-butylphenyl)methyl]-3,4-dichlorophenyl]sulfonylamino]phenyl]-2-[[3-(trifluoromethyl)phenyl]methyl]but-3-enoic acid
PubChem CID69347155
Molecular FormulaC35H32Cl2F3NO4S
Molecular Weight690.61 g/mol
Exact Mass689.14
IUPAC Name(E)-4-[4-[[2-[(4-tert-butylphenyl)methyl]-3,4-dichlorophenyl]sulfonylamino]phenyl]-2-[[3-(trifluoromethyl)phenyl]methyl]but-3-enoic acid
SMILESCC(C)(C)c1ccc(Cc2c(S(=O)(=O)Nc3ccc(/C=C/C(Cc4cccc(C(F)(F)F)c4)C(=O)O)cc3)ccc(Cl)c2Cl)cc1
InChIInChI=1S/C35H32Cl2F3NO4S/c1-34(2,3)26-13-8-23(9-14-26)21-29-31(18-17-30(36)32(29)37)46(44,45)41-28-15-10-22(11-16-28)7-12-25(33(42)43)19-24-5-4-6-27(20-24)35(38,39)40/h4-18,20,25,41H,19,21H2,1-3H3,(H,42,43)/b12-7+
InChIKeyJKZCAWSTLPXWEP-KPKJPENVSA-N
XLogP9.66
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.61
LogP ≤ 59.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

{6-Chloro-3-methyl-4-[4-(2-trifluoromethyl-benzenesulfonylamino)-phenyl]-naphthalen-2-yl}-acetic acid
CID 71711647
(E)-4-[4-[(3,4-dichlorophenyl)sulfonyl-[(4-propan-2-ylphenyl)methyl]amino]phenyl]-2-[[3-(trifluoromethyl)phenyl]methyl]but-3-enoic acid
CID 11542068
(E)-4-[4-[(4-tert-butylphenyl)methyl-(3,4-dichlorophenyl)sulfonylamino]phenyl]-2-[[3-(trifluoromethyl)phenyl]methyl]but-3-enoic acid
CID 11549323
4-[4-[(4-Tert-butylphenyl)methyl-(3,4-dichlorophenyl)sulfonylamino]phenyl]-2-[[3-(trifluoromethyl)phenyl]methyl]but-3-enoic acid
CID 69347009
4-[4-[(3,4-Dichlorophenyl)sulfonyl-[(4-propan-2-ylphenyl)methyl]amino]phenyl]-2-[[3-(trifluoromethyl)phenyl]methyl]but-3-enoic acid
CID 69614482
2-Benzyl-4-[3-[[3,4-dichloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]phenyl]sulfonylamino]phenyl]-4-oxobutanoic acid
CID 87928864
2-Benzyl-4-[4-[[3,4-dichloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]phenyl]sulfonylamino]phenyl]-4-oxobutanoic acid
CID 87928972

Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-[[2-[(4-tert-butylphenyl)methyl]-3,4-dichlorophenyl]sulfonylamino]phenyl]-2-[[3-(trifluoromethyl)phenyl]methyl]but-3-enoic acid?
The IUPAC name of (E)-4-[4-[[2-[(4-tert-butylphenyl)methyl]-3,4-dichlorophenyl]sulfonylamino]phenyl]-2-[[3-(trifluoromethyl)phenyl]methyl]but-3-enoic acid (CID 69347155) is (E)-4-[4-[[2-[(4-tert-butylphenyl)methyl]-3,4-dichlorophenyl]sulfonylamino]phenyl]-2-[[3-(trifluoromethyl)phenyl]methyl]but-3-enoic acid.
What is the SMILES notation for (E)-4-[4-[[2-[(4-tert-butylphenyl)methyl]-3,4-dichlorophenyl]sulfonylamino]phenyl]-2-[[3-(trifluoromethyl)phenyl]methyl]but-3-enoic acid?
The canonical SMILES for (E)-4-[4-[[2-[(4-tert-butylphenyl)methyl]-3,4-dichlorophenyl]sulfonylamino]phenyl]-2-[[3-(trifluoromethyl)phenyl]methyl]but-3-enoic acid is CC(C)(C)c1ccc(Cc2c(S(=O)(=O)Nc3ccc(/C=C/C(Cc4cccc(C(F)(F)F)c4)C(=O)O)cc3)ccc(Cl)c2Cl)cc1.
What is the InChIKey of (E)-4-[4-[[2-[(4-tert-butylphenyl)methyl]-3,4-dichlorophenyl]sulfonylamino]phenyl]-2-[[3-(trifluoromethyl)phenyl]methyl]but-3-enoic acid?
The InChIKey is JKZCAWSTLPXWEP-KPKJPENVSA-N. The full InChI is InChI=1S/C35H32Cl2F3NO4S/c1-34(2,3)26-13-8-23(9-14-26)21-29-31(18-17-30(36)32(29)37)46(44,45)41-28-15-10-22(11-16-28)7-12-25(33(42)43)19-24-5-4-6-27(20-24)35(38,39)40/h4-18,20,25,41H,19,21H2,1-3H3,(H,42,43)/b12-7+.
What are the key properties of (E)-4-[4-[[2-[(4-tert-butylphenyl)methyl]-3,4-dichlorophenyl]sulfonylamino]phenyl]-2-[[3-(trifluoromethyl)phenyl]methyl]but-3-enoic acid?
(E)-4-[4-[[2-[(4-tert-butylphenyl)methyl]-3,4-dichlorophenyl]sulfonylamino]phenyl]-2-[[3-(trifluoromethyl)phenyl]methyl]but-3-enoic acid has a molecular weight of 690.61 g/mol, XLogP of 9.66, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-[[2-[(4-tert-butylphenyl)methyl]-3,4-dichlorophenyl]sulfonylamino]phenyl]-2-[[3-(trifluoromethyl)phenyl]methyl]but-3-enoic acid is sourced from PubChem (CID 69347155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).