4-[4-[(4-tert-butylphenyl)methyl-(3,4-dichlorophenyl)sulfonylamino]phenyl]-4-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]butanoic acid

C35H32Cl2F3NO5S — CID 11534950

IUPAC4-[4-[(4-tert-butylphenyl)methyl-(3,4-dichlorophenyl)sulfonylamino]phenyl]-4-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]butanoic acid
SMILESCC(C)(C)c1ccc(CN(c2ccc(C(=O)CC(Cc3cccc(C(F)(F)F)c3)C(=O)O)cc2)S(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C35H32Cl2F3NO5S/c1-34(2,3)26-11-7-22(8-12-26)21-41(47(45,46)29-15-16-30(36)31(37)20-29)28-13-9-24(10-14-28)32(42)19-25(33(43)44)17-23-5-4-6-27(18-23)35(38,39)40/h4-16,18,20,25H,17,19,21H2,1-3H3,(H,43,44)
InChIKeyZHVOEISMRZJEBY-UHFFFAOYSA-N
MW706.61 g/mol
LogP9.22
Rot. Bonds11

About 4-[4-[(4-tert-butylphenyl)methyl-(3,4-dichlorophenyl)sulfonylamino]phenyl]-4-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]butanoic acid

4-[4-[(4-tert-butylphenyl)methyl-(3,4-dichlorophenyl)sulfonylamino]phenyl]-4-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]butanoic acid (PubChem CID 11534950) has the molecular formula C35H32Cl2F3NO5S and a molecular weight of 706.61 g/mol. Its IUPAC name is 4-[4-[(4-tert-butylphenyl)methyl-(3,4-dichlorophenyl)sulfonylamino]phenyl]-4-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]butanoic acid.

Molecular Properties

Compound Name4-[4-[(4-tert-butylphenyl)methyl-(3,4-dichlorophenyl)sulfonylamino]phenyl]-4-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]butanoic acid
PubChem CID11534950
Molecular FormulaC35H32Cl2F3NO5S
Molecular Weight706.61 g/mol
Exact Mass705.13
IUPAC Name4-[4-[(4-tert-butylphenyl)methyl-(3,4-dichlorophenyl)sulfonylamino]phenyl]-4-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]butanoic acid
SMILESCC(C)(C)c1ccc(CN(c2ccc(C(=O)CC(Cc3cccc(C(F)(F)F)c3)C(=O)O)cc2)S(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C35H32Cl2F3NO5S/c1-34(2,3)26-11-7-22(8-12-26)21-41(47(45,46)29-15-16-30(36)31(37)20-29)28-13-9-24(10-14-28)32(42)19-25(33(43)44)17-23-5-4-6-27(18-23)35(38,39)40/h4-16,18,20,25H,17,19,21H2,1-3H3,(H,43,44)
InChIKeyZHVOEISMRZJEBY-UHFFFAOYSA-N
XLogP9.22
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.61
LogP ≤ 59.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-tert-butylphenyl)methyl-(3,4-dichlorophenyl)sulfonylamino]phenyl]-4-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]butanoic acid?
The IUPAC name of 4-[4-[(4-tert-butylphenyl)methyl-(3,4-dichlorophenyl)sulfonylamino]phenyl]-4-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]butanoic acid (CID 11534950) is 4-[4-[(4-tert-butylphenyl)methyl-(3,4-dichlorophenyl)sulfonylamino]phenyl]-4-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]butanoic acid.
What is the SMILES notation for 4-[4-[(4-tert-butylphenyl)methyl-(3,4-dichlorophenyl)sulfonylamino]phenyl]-4-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]butanoic acid?
The canonical SMILES for 4-[4-[(4-tert-butylphenyl)methyl-(3,4-dichlorophenyl)sulfonylamino]phenyl]-4-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]butanoic acid is CC(C)(C)c1ccc(CN(c2ccc(C(=O)CC(Cc3cccc(C(F)(F)F)c3)C(=O)O)cc2)S(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of 4-[4-[(4-tert-butylphenyl)methyl-(3,4-dichlorophenyl)sulfonylamino]phenyl]-4-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]butanoic acid?
The InChIKey is ZHVOEISMRZJEBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32Cl2F3NO5S/c1-34(2,3)26-11-7-22(8-12-26)21-41(47(45,46)29-15-16-30(36)31(37)20-29)28-13-9-24(10-14-28)32(42)19-25(33(43)44)17-23-5-4-6-27(18-23)35(38,39)40/h4-16,18,20,25H,17,19,21H2,1-3H3,(H,43,44).
What are the key properties of 4-[4-[(4-tert-butylphenyl)methyl-(3,4-dichlorophenyl)sulfonylamino]phenyl]-4-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]butanoic acid?
4-[4-[(4-tert-butylphenyl)methyl-(3,4-dichlorophenyl)sulfonylamino]phenyl]-4-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]butanoic acid has a molecular weight of 706.61 g/mol, XLogP of 9.22, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4-tert-butylphenyl)methyl-(3,4-dichlorophenyl)sulfonylamino]phenyl]-4-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]butanoic acid is sourced from PubChem (CID 11534950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).