2-[3-[4-[[[3-(difluoromethyl)phenyl]methyl-(2,4,6-trimethylphenyl)sulfanylamino]methyl]phenyl]phenyl]sulfanylacetic acid

C32H31F2NO2S2 — CID 142450838

IUPAC2-[3-[4-[[[3-(difluoromethyl)phenyl]methyl-(2,4,6-trimethylphenyl)sulfanylamino]methyl]phenyl]phenyl]sulfanylacetic acid
SMILESCc1cc(C)c(SN(Cc2ccc(-c3cccc(SCC(=O)O)c3)cc2)Cc2cccc(C(F)F)c2)c(C)c1
InChIInChI=1S/C32H31F2NO2S2/c1-21-14-22(2)31(23(3)15-21)39-35(19-25-6-4-8-28(16-25)32(33)34)18-24-10-12-26(13-11-24)27-7-5-9-29(17-27)38-20-30(36)37/h4-17,32H,18-20H2,1-3H3,(H,36,37)
InChIKeyUEVJNKNMNIOHKF-UHFFFAOYSA-N
MW563.74 g/mol
LogP9.10
Rot. Bonds11

About 2-[3-[4-[[[3-(difluoromethyl)phenyl]methyl-(2,4,6-trimethylphenyl)sulfanylamino]methyl]phenyl]phenyl]sulfanylacetic acid

2-[3-[4-[[[3-(difluoromethyl)phenyl]methyl-(2,4,6-trimethylphenyl)sulfanylamino]methyl]phenyl]phenyl]sulfanylacetic acid (PubChem CID 142450838) has the molecular formula C32H31F2NO2S2 and a molecular weight of 563.74 g/mol. Its IUPAC name is 2-[3-[4-[[[3-(difluoromethyl)phenyl]methyl-(2,4,6-trimethylphenyl)sulfanylamino]methyl]phenyl]phenyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[3-[4-[[[3-(difluoromethyl)phenyl]methyl-(2,4,6-trimethylphenyl)sulfanylamino]methyl]phenyl]phenyl]sulfanylacetic acid
PubChem CID142450838
Molecular FormulaC32H31F2NO2S2
Molecular Weight563.74 g/mol
Exact Mass563.18
IUPAC Name2-[3-[4-[[[3-(difluoromethyl)phenyl]methyl-(2,4,6-trimethylphenyl)sulfanylamino]methyl]phenyl]phenyl]sulfanylacetic acid
SMILESCc1cc(C)c(SN(Cc2ccc(-c3cccc(SCC(=O)O)c3)cc2)Cc2cccc(C(F)F)c2)c(C)c1
InChIInChI=1S/C32H31F2NO2S2/c1-21-14-22(2)31(23(3)15-21)39-35(19-25-6-4-8-28(16-25)32(33)34)18-24-10-12-26(13-11-24)27-7-5-9-29(17-27)38-20-30(36)37/h4-17,32H,18-20H2,1-3H3,(H,36,37)
InChIKeyUEVJNKNMNIOHKF-UHFFFAOYSA-N
XLogP9.10
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.74
LogP ≤ 59.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[3-[4-[[[3-(difluoromethyl)phenyl]methyl-(2,4,6-trimethylphenyl)sulfanylamino]methyl]phenyl]phenyl]sulfanylacetic acid with MolForge

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Related Compounds

2-[3-[4-[[(2-methylnaphthalen-1-yl)sulfanyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]phenyl]sulfanylacetic acid
CID 142450931
2,2-difluoro-2-[3-[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-(2,4,6-trimethylphenyl)sulfanylamino]methyl]phenyl]phenyl]acetic acid
CID 142450877
3-[[3-(difluoromethyl)phenyl]methyl-ethylamino]butanoic acid
CID 113329340
3-[3-[4-[(dimethylamino)methyl]phenyl]phenyl]butanoic acid
CID 82543014
2-[N-[[3-(difluoromethyl)phenyl]methyl]anilino]acetic acid
CID 115529550
3-[methyl-[[3-(4-methylphenyl)phenyl]methyl]amino]propanoic acid
CID 122037165
2-[3-[4-[[[3-(trifluoromethyl)phenyl]methyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]phenyl]phenyl]acetic acid
CID 146498758
3-hydroxy-1-[[3-[4-[[(2-methylnaphthalen-1-yl)sulfanyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]sulfanylmethyl]pyridin-4-one
CID 142450936
2-[4-(3-methylphenyl)phenyl]sulfanylpropanoic acid
CID 82045199
1-[3-fluoro-5-[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-(2,4,6-trimethylphenyl)sulfanylamino]methyl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 142451015
S-(2,4,6-trimethylphenyl) (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanethioate
CID 101154776
1-[3-(difluoromethyl)phenyl]propan-2-one;fluoromethane
CID 142914280

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[[[3-(difluoromethyl)phenyl]methyl-(2,4,6-trimethylphenyl)sulfanylamino]methyl]phenyl]phenyl]sulfanylacetic acid?
The IUPAC name of 2-[3-[4-[[[3-(difluoromethyl)phenyl]methyl-(2,4,6-trimethylphenyl)sulfanylamino]methyl]phenyl]phenyl]sulfanylacetic acid (CID 142450838) is 2-[3-[4-[[[3-(difluoromethyl)phenyl]methyl-(2,4,6-trimethylphenyl)sulfanylamino]methyl]phenyl]phenyl]sulfanylacetic acid.
What is the SMILES notation for 2-[3-[4-[[[3-(difluoromethyl)phenyl]methyl-(2,4,6-trimethylphenyl)sulfanylamino]methyl]phenyl]phenyl]sulfanylacetic acid?
The canonical SMILES for 2-[3-[4-[[[3-(difluoromethyl)phenyl]methyl-(2,4,6-trimethylphenyl)sulfanylamino]methyl]phenyl]phenyl]sulfanylacetic acid is Cc1cc(C)c(SN(Cc2ccc(-c3cccc(SCC(=O)O)c3)cc2)Cc2cccc(C(F)F)c2)c(C)c1.
What is the InChIKey of 2-[3-[4-[[[3-(difluoromethyl)phenyl]methyl-(2,4,6-trimethylphenyl)sulfanylamino]methyl]phenyl]phenyl]sulfanylacetic acid?
The InChIKey is UEVJNKNMNIOHKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F2NO2S2/c1-21-14-22(2)31(23(3)15-21)39-35(19-25-6-4-8-28(16-25)32(33)34)18-24-10-12-26(13-11-24)27-7-5-9-29(17-27)38-20-30(36)37/h4-17,32H,18-20H2,1-3H3,(H,36,37).
What are the key properties of 2-[3-[4-[[[3-(difluoromethyl)phenyl]methyl-(2,4,6-trimethylphenyl)sulfanylamino]methyl]phenyl]phenyl]sulfanylacetic acid?
2-[3-[4-[[[3-(difluoromethyl)phenyl]methyl-(2,4,6-trimethylphenyl)sulfanylamino]methyl]phenyl]phenyl]sulfanylacetic acid has a molecular weight of 563.74 g/mol, XLogP of 9.10, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[[[3-(difluoromethyl)phenyl]methyl-(2,4,6-trimethylphenyl)sulfanylamino]methyl]phenyl]phenyl]sulfanylacetic acid is sourced from PubChem (CID 142450838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).