4-[5-[N-(2,5-dichlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]thiophen-2-yl]-2-methylsulfonylbenzoic acid

C22H15Cl2F3N2O4S2 — CID 91512469

IUPAC4-[5-[N-(2,5-dichlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]thiophen-2-yl]-2-methylsulfonylbenzoic acid
SMILES[H]/N=C(/C/C(=N\c1cc(Cl)ccc1Cl)c1ccc(-c2ccc(C(=O)O)c(S(C)(=O)=O)c2)s1)C(F)(F)F
InChIInChI=1S/C22H15Cl2F3N2O4S2/c1-35(32,33)19-8-11(2-4-13(19)21(30)31)17-6-7-18(34-17)16(10-20(28)22(25,26)27)29-15-9-12(23)3-5-14(15)24/h2-9,28H,10H2,1H3,(H,30,31)/b28-20-,29-16+
InChIKeyZAQQFAWFDDNMHR-HLBCPYSRSA-N
MW563.41 g/mol
LogP6.92
Rot. Bonds7

About 4-[5-[N-(2,5-dichlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]thiophen-2-yl]-2-methylsulfonylbenzoic acid

4-[5-[N-(2,5-dichlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]thiophen-2-yl]-2-methylsulfonylbenzoic acid (PubChem CID 91512469) has the molecular formula C22H15Cl2F3N2O4S2 and a molecular weight of 563.41 g/mol. Its IUPAC name is 4-[5-[N-(2,5-dichlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]thiophen-2-yl]-2-methylsulfonylbenzoic acid.

Molecular Properties

Compound Name4-[5-[N-(2,5-dichlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]thiophen-2-yl]-2-methylsulfonylbenzoic acid
PubChem CID91512469
Molecular FormulaC22H15Cl2F3N2O4S2
Molecular Weight563.41 g/mol
Exact Mass561.98
IUPAC Name4-[5-[N-(2,5-dichlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]thiophen-2-yl]-2-methylsulfonylbenzoic acid
SMILES[H]/N=C(/C/C(=N\c1cc(Cl)ccc1Cl)c1ccc(-c2ccc(C(=O)O)c(S(C)(=O)=O)c2)s1)C(F)(F)F
InChIInChI=1S/C22H15Cl2F3N2O4S2/c1-35(32,33)19-8-11(2-4-13(19)21(30)31)17-6-7-18(34-17)16(10-20(28)22(25,26)27)29-15-9-12(23)3-5-14(15)24/h2-9,28H,10H2,1H3,(H,30,31)/b28-20-,29-16+
InChIKeyZAQQFAWFDDNMHR-HLBCPYSRSA-N
XLogP6.92
TPSA107.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.41
LogP ≤ 56.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 4-[5-[N-(2,5-dichlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]thiophen-2-yl]-2-methylsulfonylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-[5-[5-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]thiophen-2-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 91411372
4-(2-chlorophenyl)imino-2-imino-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-1-piperidin-1-ylbutan-1-one
CID 91383956
4-[5-(3-tert-butylsulfonylphenyl)thiophen-2-yl]-4-(2,5-dichlorophenyl)imino-1,1,1-trifluoro-N-methylbut-2-en-2-amine
CID 173499532
3-N-[(5-chlorothiophen-2-yl)methyl]-4,4,4-trifluoro-1-[5-(3-methylsulfonylphenyl)thiophen-2-yl]butane-1,3-diimine
CID 90952968
4-(2,5-dichlorophenyl)-2-(trifluoromethyl)benzoic acid
CID 107333223
4-fluoro-2-methylsulfonylbenzoic acid
CID 54524852
4-[[1-(2,5-dimethylphenyl)-4,4,4-trifluoro-3-iminobutylidene]amino]benzenesulfinate
CID 123998783
4,4,4-trifluoro-1-[4-(3-methylsulfonylphenyl)phenyl]-1-N-[3-(trifluoromethyl)-2-pyridinyl]butane-1,3-diimine
CID 91013933
2-methylsulfanylethyl 4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]benzoate
CID 91278625
2-chloro-5-(methylsulfamoyl)-4-(trifluoromethyl)benzoic acid
CID 154231211
5-(3-methylsulfonylphenyl)thiophene-2-carboxylic acid
CID 53486055
(Z)-1,1,1-trifluoro-4-hydroxy-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]but-3-en-2-one
CID 59632486

Frequently Asked Questions

What is the IUPAC name of 4-[5-[N-(2,5-dichlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]thiophen-2-yl]-2-methylsulfonylbenzoic acid?
The IUPAC name of 4-[5-[N-(2,5-dichlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]thiophen-2-yl]-2-methylsulfonylbenzoic acid (CID 91512469) is 4-[5-[N-(2,5-dichlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]thiophen-2-yl]-2-methylsulfonylbenzoic acid.
What is the SMILES notation for 4-[5-[N-(2,5-dichlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]thiophen-2-yl]-2-methylsulfonylbenzoic acid?
The canonical SMILES for 4-[5-[N-(2,5-dichlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]thiophen-2-yl]-2-methylsulfonylbenzoic acid is [H]/N=C(/C/C(=N\c1cc(Cl)ccc1Cl)c1ccc(-c2ccc(C(=O)O)c(S(C)(=O)=O)c2)s1)C(F)(F)F.
What is the InChIKey of 4-[5-[N-(2,5-dichlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]thiophen-2-yl]-2-methylsulfonylbenzoic acid?
The InChIKey is ZAQQFAWFDDNMHR-HLBCPYSRSA-N. The full InChI is InChI=1S/C22H15Cl2F3N2O4S2/c1-35(32,33)19-8-11(2-4-13(19)21(30)31)17-6-7-18(34-17)16(10-20(28)22(25,26)27)29-15-9-12(23)3-5-14(15)24/h2-9,28H,10H2,1H3,(H,30,31)/b28-20-,29-16+.
What are the key properties of 4-[5-[N-(2,5-dichlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]thiophen-2-yl]-2-methylsulfonylbenzoic acid?
4-[5-[N-(2,5-dichlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]thiophen-2-yl]-2-methylsulfonylbenzoic acid has a molecular weight of 563.41 g/mol, XLogP of 6.92, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[N-(2,5-dichlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]thiophen-2-yl]-2-methylsulfonylbenzoic acid is sourced from PubChem (CID 91512469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).