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

C35H32Cl2F3NO4S — CID 69347009

IUPAC4-[4-[(4-tert-butylphenyl)methyl-(3,4-dichlorophenyl)sulfonylamino]phenyl]-2-[[3-(trifluoromethyl)phenyl]methyl]but-3-enoic acid
SMILESCC(C)(C)c1ccc(CN(c2ccc(C=CC(Cc3cccc(C(F)(F)F)c3)C(=O)O)cc2)S(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C35H32Cl2F3NO4S/c1-34(2,3)27-13-8-24(9-14-27)22-41(46(44,45)30-17-18-31(36)32(37)21-30)29-15-10-23(11-16-29)7-12-26(33(42)43)19-25-5-4-6-28(20-25)35(38,39)40/h4-18,20-21,26H,19,22H2,1-3H3,(H,42,43)
InChIKeyGNGHNTNXTIJLGQ-UHFFFAOYSA-N
MW690.61 g/mol
LogP9.66
Rot. Bonds10

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

4-[4-[(4-tert-butylphenyl)methyl-(3,4-dichlorophenyl)sulfonylamino]phenyl]-2-[[3-(trifluoromethyl)phenyl]methyl]but-3-enoic acid (PubChem CID 69347009) has the molecular formula C35H32Cl2F3NO4S and a molecular weight of 690.61 g/mol. Its IUPAC name is 4-[4-[(4-tert-butylphenyl)methyl-(3,4-dichlorophenyl)sulfonylamino]phenyl]-2-[[3-(trifluoromethyl)phenyl]methyl]but-3-enoic acid.

Molecular Properties

Compound Name4-[4-[(4-tert-butylphenyl)methyl-(3,4-dichlorophenyl)sulfonylamino]phenyl]-2-[[3-(trifluoromethyl)phenyl]methyl]but-3-enoic acid
PubChem CID69347009
Molecular FormulaC35H32Cl2F3NO4S
Molecular Weight690.61 g/mol
Exact Mass689.14
IUPAC Name4-[4-[(4-tert-butylphenyl)methyl-(3,4-dichlorophenyl)sulfonylamino]phenyl]-2-[[3-(trifluoromethyl)phenyl]methyl]but-3-enoic acid
SMILESCC(C)(C)c1ccc(CN(c2ccc(C=CC(Cc3cccc(C(F)(F)F)c3)C(=O)O)cc2)S(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C35H32Cl2F3NO4S/c1-34(2,3)27-13-8-24(9-14-27)22-41(46(44,45)30-17-18-31(36)32(37)21-30)29-15-10-23(11-16-29)7-12-26(33(42)43)19-25-5-4-6-28(20-25)35(38,39)40/h4-18,20-21,26H,19,22H2,1-3H3,(H,42,43)
InChIKeyGNGHNTNXTIJLGQ-UHFFFAOYSA-N
XLogP9.66
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.61
LogP ≤ 59.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-tert-butylphenyl)methyl-(3,4-dichlorophenyl)sulfonylamino]phenyl]-2-[[3-(trifluoromethyl)phenyl]methyl]but-3-enoic acid?
The IUPAC name of 4-[4-[(4-tert-butylphenyl)methyl-(3,4-dichlorophenyl)sulfonylamino]phenyl]-2-[[3-(trifluoromethyl)phenyl]methyl]but-3-enoic acid (CID 69347009) is 4-[4-[(4-tert-butylphenyl)methyl-(3,4-dichlorophenyl)sulfonylamino]phenyl]-2-[[3-(trifluoromethyl)phenyl]methyl]but-3-enoic acid.
What is the SMILES notation for 4-[4-[(4-tert-butylphenyl)methyl-(3,4-dichlorophenyl)sulfonylamino]phenyl]-2-[[3-(trifluoromethyl)phenyl]methyl]but-3-enoic acid?
The canonical SMILES for 4-[4-[(4-tert-butylphenyl)methyl-(3,4-dichlorophenyl)sulfonylamino]phenyl]-2-[[3-(trifluoromethyl)phenyl]methyl]but-3-enoic acid is CC(C)(C)c1ccc(CN(c2ccc(C=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]-2-[[3-(trifluoromethyl)phenyl]methyl]but-3-enoic acid?
The InChIKey is GNGHNTNXTIJLGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32Cl2F3NO4S/c1-34(2,3)27-13-8-24(9-14-27)22-41(46(44,45)30-17-18-31(36)32(37)21-30)29-15-10-23(11-16-29)7-12-26(33(42)43)19-25-5-4-6-28(20-25)35(38,39)40/h4-18,20-21,26H,19,22H2,1-3H3,(H,42,43).
What are the key properties of 4-[4-[(4-tert-butylphenyl)methyl-(3,4-dichlorophenyl)sulfonylamino]phenyl]-2-[[3-(trifluoromethyl)phenyl]methyl]but-3-enoic acid?
4-[4-[(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, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4-tert-butylphenyl)methyl-(3,4-dichlorophenyl)sulfonylamino]phenyl]-2-[[3-(trifluoromethyl)phenyl]methyl]but-3-enoic acid is sourced from PubChem (CID 69347009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).