5-amino-4-[3-(2-methylphenyl)phenyl]sulfonylthiophene-2-carboximidamide;2,2,2-trifluoroacetic acid

C20H18F3N3O4S2 — CID 135828204

IUPAC5-amino-4-[3-(2-methylphenyl)phenyl]sulfonylthiophene-2-carboximidamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)c1cc(S(=O)(=O)c2cccc(-c3ccccc3C)c2)c(N)s1
InChIInChI=1S/C18H17N3O2S2.C2HF3O2/c1-11-5-2-3-8-14(11)12-6-4-7-13(9-12)25(22,23)16-10-15(17(19)20)24-18(16)21;3-2(4,5)1(6)7/h2-10H,21H2,1H3,(H3,19,20);(H,6,7)
InChIKeySDXDPMBIEANQGT-UHFFFAOYSA-N
MW485.51 g/mol
LogP4.06
Rot. Bonds4

About 5-amino-4-[3-(2-methylphenyl)phenyl]sulfonylthiophene-2-carboximidamide;2,2,2-trifluoroacetic acid

5-amino-4-[3-(2-methylphenyl)phenyl]sulfonylthiophene-2-carboximidamide;2,2,2-trifluoroacetic acid (PubChem CID 135828204) has the molecular formula C20H18F3N3O4S2 and a molecular weight of 485.51 g/mol. Its IUPAC name is 5-amino-4-[3-(2-methylphenyl)phenyl]sulfonylthiophene-2-carboximidamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-amino-4-[3-(2-methylphenyl)phenyl]sulfonylthiophene-2-carboximidamide;2,2,2-trifluoroacetic acid
PubChem CID135828204
Molecular FormulaC20H18F3N3O4S2
Molecular Weight485.51 g/mol
Exact Mass485.07
IUPAC Name5-amino-4-[3-(2-methylphenyl)phenyl]sulfonylthiophene-2-carboximidamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)c1cc(S(=O)(=O)c2cccc(-c3ccccc3C)c2)c(N)s1
InChIInChI=1S/C18H17N3O2S2.C2HF3O2/c1-11-5-2-3-8-14(11)12-6-4-7-13(9-12)25(22,23)16-10-15(17(19)20)24-18(16)21;3-2(4,5)1(6)7/h2-10H,21H2,1H3,(H3,19,20);(H,6,7)
InChIKeySDXDPMBIEANQGT-UHFFFAOYSA-N
XLogP4.06
TPSA147.33 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.51
LogP ≤ 54.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

CID 10394854
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CID 10439835
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CID 18536901
CID 18536901
CID 21886031
CID 21886031
CID 21886034
CID 21886034
CID 21886038
CID 21886038
CID 21886084
CID 21886084
CID 21886087
CID 21886087
CID 21886100
CID 21886100
CID 21886126
CID 21886126
CID 21886226
CID 21886226
CID 21886252
CID 21886252

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-[3-(2-methylphenyl)phenyl]sulfonylthiophene-2-carboximidamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-amino-4-[3-(2-methylphenyl)phenyl]sulfonylthiophene-2-carboximidamide;2,2,2-trifluoroacetic acid (CID 135828204) is 5-amino-4-[3-(2-methylphenyl)phenyl]sulfonylthiophene-2-carboximidamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-amino-4-[3-(2-methylphenyl)phenyl]sulfonylthiophene-2-carboximidamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-amino-4-[3-(2-methylphenyl)phenyl]sulfonylthiophene-2-carboximidamide;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=C(\N)c1cc(S(=O)(=O)c2cccc(-c3ccccc3C)c2)c(N)s1.
What is the InChIKey of 5-amino-4-[3-(2-methylphenyl)phenyl]sulfonylthiophene-2-carboximidamide;2,2,2-trifluoroacetic acid?
The InChIKey is SDXDPMBIEANQGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2S2.C2HF3O2/c1-11-5-2-3-8-14(11)12-6-4-7-13(9-12)25(22,23)16-10-15(17(19)20)24-18(16)21;3-2(4,5)1(6)7/h2-10H,21H2,1H3,(H3,19,20);(H,6,7).
What are the key properties of 5-amino-4-[3-(2-methylphenyl)phenyl]sulfonylthiophene-2-carboximidamide;2,2,2-trifluoroacetic acid?
5-amino-4-[3-(2-methylphenyl)phenyl]sulfonylthiophene-2-carboximidamide;2,2,2-trifluoroacetic acid has a molecular weight of 485.51 g/mol, XLogP of 4.06, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-[3-(2-methylphenyl)phenyl]sulfonylthiophene-2-carboximidamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 135828204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).