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

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

2-[4-[(4-tert-butylphenyl)methyl-(3,4-dichlorophenyl)sulfonylamino]phenyl]-4-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]butanoic acid (PubChem CID 90865763) has the molecular formula C35H32Cl2F3NO5S and a molecular weight of 706.61 g/mol. Its IUPAC name is 2-[4-[(4-tert-butylphenyl)methyl-(3,4-dichlorophenyl)sulfonylamino]phenyl]-4-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]butanoic acid.

Molecular Properties

Compound Name	2-[4-[(4-tert-butylphenyl)methyl-(3,4-dichlorophenyl)sulfonylamino]phenyl]-4-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]butanoic acid
PubChem CID	90865763
Molecular Formula	C35H32Cl2F3NO5S
Molecular Weight	706.61 g/mol
Exact Mass	705.13
IUPAC Name	2-[4-[(4-tert-butylphenyl)methyl-(3,4-dichlorophenyl)sulfonylamino]phenyl]-4-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]butanoic acid
SMILES	CC(C)(C)c1ccc(CN(c2ccc(C(CC=O)(Cc3cccc(C(F)(F)F)c3)C(=O)O)cc2)S(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1
InChI	InChI=1S/C35H32Cl2F3NO5S/c1-33(2,3)25-9-7-23(8-10-25)22-41(47(45,46)29-15-16-30(36)31(37)20-29)28-13-11-26(12-14-28)34(17-18-42,32(43)44)21-24-5-4-6-27(19-24)35(38,39)40/h4-16,18-20H,17,21-22H2,1-3H3,(H,43,44)
InChIKey	IGDCHQSXNLKURB-UHFFFAOYSA-N
XLogP	8.86
TPSA	91.75 Å²
H-Bond Donors	1
H-Bond Acceptors	4
Rotatable Bonds	11
Heavy Atoms	47
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.61
LogP ≤ 5	8.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-tert-butylphenyl)methyl-(3,4-dichlorophenyl)sulfonylamino]phenyl]-4-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]butanoic acid?

The IUPAC name of 2-[4-[(4-tert-butylphenyl)methyl-(3,4-dichlorophenyl)sulfonylamino]phenyl]-4-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]butanoic acid (CID 90865763) is 2-[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 2-[4-[(4-tert-butylphenyl)methyl-(3,4-dichlorophenyl)sulfonylamino]phenyl]-4-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]butanoic acid?

The canonical SMILES for 2-[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(CC=O)(Cc3cccc(C(F)(F)F)c3)C(=O)O)cc2)S(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1.

What is the InChIKey of 2-[4-[(4-tert-butylphenyl)methyl-(3,4-dichlorophenyl)sulfonylamino]phenyl]-4-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]butanoic acid?

The InChIKey is IGDCHQSXNLKURB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32Cl2F3NO5S/c1-33(2,3)25-9-7-23(8-10-25)22-41(47(45,46)29-15-16-30(36)31(37)20-29)28-13-11-26(12-14-28)34(17-18-42,32(43)44)21-24-5-4-6-27(19-24)35(38,39)40/h4-16,18-20H,17,21-22H2,1-3H3,(H,43,44).

What are the key properties of 2-[4-[(4-tert-butylphenyl)methyl-(3,4-dichlorophenyl)sulfonylamino]phenyl]-4-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]butanoic acid?

2-[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 8.86, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(4-tert-butylphenyl)methyl-(3,4-dichlorophenyl)sulfonylamino]phenyl]-4-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]butanoic acid is sourced from PubChem (CID 90865763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).