3-[[2-[1-(N-(4-chlorophenyl)sulfanyl-2,5-difluoroanilino)ethyl]-5-fluorophenyl]methylsulfanyl]propanoic acid

C24H21ClF3NO2S2 — CID 142014124

IUPAC3-[[2-[1-(N-(4-chlorophenyl)sulfanyl-2,5-difluoroanilino)ethyl]-5-fluorophenyl]methylsulfanyl]propanoic acid
SMILESCC(c1ccc(F)cc1CSCCC(=O)O)N(Sc1ccc(Cl)cc1)c1cc(F)ccc1F
InChIInChI=1S/C24H21ClF3NO2S2/c1-15(21-8-4-18(26)12-16(21)14-32-11-10-24(30)31)29(23-13-19(27)5-9-22(23)28)33-20-6-2-17(25)3-7-20/h2-9,12-13,15H,10-11,14H2,1H3,(H,30,31)
InChIKeyXCUYSQWUWBORBQ-UHFFFAOYSA-N
MW512.02 g/mol
LogP7.74
Rot. Bonds10

About 3-[[2-[1-(N-(4-chlorophenyl)sulfanyl-2,5-difluoroanilino)ethyl]-5-fluorophenyl]methylsulfanyl]propanoic acid

3-[[2-[1-(N-(4-chlorophenyl)sulfanyl-2,5-difluoroanilino)ethyl]-5-fluorophenyl]methylsulfanyl]propanoic acid (PubChem CID 142014124) has the molecular formula C24H21ClF3NO2S2 and a molecular weight of 512.02 g/mol. Its IUPAC name is 3-[[2-[1-(N-(4-chlorophenyl)sulfanyl-2,5-difluoroanilino)ethyl]-5-fluorophenyl]methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[[2-[1-(N-(4-chlorophenyl)sulfanyl-2,5-difluoroanilino)ethyl]-5-fluorophenyl]methylsulfanyl]propanoic acid
PubChem CID142014124
Molecular FormulaC24H21ClF3NO2S2
Molecular Weight512.02 g/mol
Exact Mass511.07
IUPAC Name3-[[2-[1-(N-(4-chlorophenyl)sulfanyl-2,5-difluoroanilino)ethyl]-5-fluorophenyl]methylsulfanyl]propanoic acid
SMILESCC(c1ccc(F)cc1CSCCC(=O)O)N(Sc1ccc(Cl)cc1)c1cc(F)ccc1F
InChIInChI=1S/C24H21ClF3NO2S2/c1-15(21-8-4-18(26)12-16(21)14-32-11-10-24(30)31)29(23-13-19(27)5-9-22(23)28)33-20-6-2-17(25)3-7-20/h2-9,12-13,15H,10-11,14H2,1H3,(H,30,31)
InChIKeyXCUYSQWUWBORBQ-UHFFFAOYSA-N
XLogP7.74
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.02
LogP ≤ 57.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[1-(N-(4-chlorophenyl)sulfanyl-2,5-difluoroanilino)ethyl]phenyl]-1-thiomorpholin-4-ylbutan-1-one;fluoromethane
CID 142014136
3-[(5-fluoro-2-methylphenyl)methylsulfanyl]propanoic acid
CID 105369880
N-[1-[2-(aminomethyl)phenyl]ethyl]-N-(4-chlorophenyl)sulfanyl-2,5-difluoroaniline;methanimidamide
CID 142014030
4-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-5-fluorophenyl]butanoic acid
CID 23401859
3-[(4-fluoro-2-methylphenyl)methylsulfanyl]propanoic acid
CID 114345698
4-(2,5-difluorophenyl)-4-(dimethylamino)butanoic acid
CID 82386520
3-[(2-fluorophenyl)methylsulfanyl]propanoic acid
CID 3239663
3-[[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-5-fluorophenyl]methylsulfonyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 22275191
4-(4-chlorophenyl)sulfanylpentanoic acid
CID 62213263
6-[(4-chloro-2-fluorophenyl)methylsulfanyl]hexanoic acid
CID 117098066
3-[(2-chloro-5-fluorophenyl)methylsulfanyl]-2-methylpropanoic acid
CID 102615124
2-amino-4-[(2,4-difluorophenyl)methylsulfanyl]butanoic acid
CID 62197014

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[1-(N-(4-chlorophenyl)sulfanyl-2,5-difluoroanilino)ethyl]-5-fluorophenyl]methylsulfanyl]propanoic acid?
The IUPAC name of 3-[[2-[1-(N-(4-chlorophenyl)sulfanyl-2,5-difluoroanilino)ethyl]-5-fluorophenyl]methylsulfanyl]propanoic acid (CID 142014124) is 3-[[2-[1-(N-(4-chlorophenyl)sulfanyl-2,5-difluoroanilino)ethyl]-5-fluorophenyl]methylsulfanyl]propanoic acid.
What is the SMILES notation for 3-[[2-[1-(N-(4-chlorophenyl)sulfanyl-2,5-difluoroanilino)ethyl]-5-fluorophenyl]methylsulfanyl]propanoic acid?
The canonical SMILES for 3-[[2-[1-(N-(4-chlorophenyl)sulfanyl-2,5-difluoroanilino)ethyl]-5-fluorophenyl]methylsulfanyl]propanoic acid is CC(c1ccc(F)cc1CSCCC(=O)O)N(Sc1ccc(Cl)cc1)c1cc(F)ccc1F.
What is the InChIKey of 3-[[2-[1-(N-(4-chlorophenyl)sulfanyl-2,5-difluoroanilino)ethyl]-5-fluorophenyl]methylsulfanyl]propanoic acid?
The InChIKey is XCUYSQWUWBORBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF3NO2S2/c1-15(21-8-4-18(26)12-16(21)14-32-11-10-24(30)31)29(23-13-19(27)5-9-22(23)28)33-20-6-2-17(25)3-7-20/h2-9,12-13,15H,10-11,14H2,1H3,(H,30,31).
What are the key properties of 3-[[2-[1-(N-(4-chlorophenyl)sulfanyl-2,5-difluoroanilino)ethyl]-5-fluorophenyl]methylsulfanyl]propanoic acid?
3-[[2-[1-(N-(4-chlorophenyl)sulfanyl-2,5-difluoroanilino)ethyl]-5-fluorophenyl]methylsulfanyl]propanoic acid has a molecular weight of 512.02 g/mol, XLogP of 7.74, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[1-(N-(4-chlorophenyl)sulfanyl-2,5-difluoroanilino)ethyl]-5-fluorophenyl]methylsulfanyl]propanoic acid is sourced from PubChem (CID 142014124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).