5-methylsulfanyl-4-[3-[2-methyl-4-(trifluoromethylsulfonylamino)phenyl]phenyl]sulfonylthiophene-2-carboximidamide

C20H18F3N3O4S4 — CID 21057158

IUPAC5-methylsulfanyl-4-[3-[2-methyl-4-(trifluoromethylsulfonylamino)phenyl]phenyl]sulfonylthiophene-2-carboximidamide
SMILES[H]/N=C(\N)c1cc(S(=O)(=O)c2cccc(-c3ccc(NS(=O)(=O)C(F)(F)F)cc3C)c2)c(SC)s1
InChIInChI=1S/C20H18F3N3O4S4/c1-11-8-13(26-34(29,30)20(21,22)23)6-7-15(11)12-4-3-5-14(9-12)33(27,28)17-10-16(18(24)25)32-19(17)31-2/h3-10,26H,1-2H3,(H3,24,25)
InChIKeyKCMUHMKUQWYCBL-UHFFFAOYSA-N
MW549.64 g/mol
LogP4.82
Rot. Bonds7

About 5-methylsulfanyl-4-[3-[2-methyl-4-(trifluoromethylsulfonylamino)phenyl]phenyl]sulfonylthiophene-2-carboximidamide

5-methylsulfanyl-4-[3-[2-methyl-4-(trifluoromethylsulfonylamino)phenyl]phenyl]sulfonylthiophene-2-carboximidamide (PubChem CID 21057158) has the molecular formula C20H18F3N3O4S4 and a molecular weight of 549.64 g/mol. Its IUPAC name is 5-methylsulfanyl-4-[3-[2-methyl-4-(trifluoromethylsulfonylamino)phenyl]phenyl]sulfonylthiophene-2-carboximidamide.

Molecular Properties

Compound Name5-methylsulfanyl-4-[3-[2-methyl-4-(trifluoromethylsulfonylamino)phenyl]phenyl]sulfonylthiophene-2-carboximidamide
PubChem CID21057158
Molecular FormulaC20H18F3N3O4S4
Molecular Weight549.64 g/mol
Exact Mass549.01
IUPAC Name5-methylsulfanyl-4-[3-[2-methyl-4-(trifluoromethylsulfonylamino)phenyl]phenyl]sulfonylthiophene-2-carboximidamide
SMILES[H]/N=C(\N)c1cc(S(=O)(=O)c2cccc(-c3ccc(NS(=O)(=O)C(F)(F)F)cc3C)c2)c(SC)s1
InChIInChI=1S/C20H18F3N3O4S4/c1-11-8-13(26-34(29,30)20(21,22)23)6-7-15(11)12-4-3-5-14(9-12)33(27,28)17-10-16(18(24)25)32-19(17)31-2/h3-10,26H,1-2H3,(H3,24,25)
InChIKeyKCMUHMKUQWYCBL-UHFFFAOYSA-N
XLogP4.82
TPSA130.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.64
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-methylsulfanyl-4-[3-[2-methyl-4-(trifluoromethylsulfonylamino)phenyl]phenyl]sulfonylthiophene-2-carboximidamide 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

4-[3-(2-Amino-6-methylphenyl)phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide
CID 21057067
4-[3-[2-Amino-4-(diaminomethylideneamino)-6-methylphenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;2,2,2-trifluoroacetic acid
CID 10349792
4-[3-[4-(Diaminomethylideneamino)-2-methylphenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;2,2,2-trifluoroacetic acid
CID 10394854
4-[3-[4-[[Amino-(methoxyamino)methylidene]amino]-2-methylphenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;2,2,2-trifluoroacetic acid
CID 10439835
4-[3-(2-Aminophenyl)phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;2,2,2-trifluoroacetic acid
CID 21886034
4-[3-[2-(Methanesulfonamido)-6-methylphenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;2,2,2-trifluoroacetic acid
CID 21886252
5-Methylsulfanyl-4-(2'-methyl-4'-trifluoromethanesulfonylamino-biphenyl-3-sulfonyl)-thiophene-2-carboxamidine trifluoroacetate
CID 21886275
4-[3-(3-Aminophenyl)phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;2,2,2-trifluoroacetic acid
CID 21886289
4-[3-(2-Amino-6-methylphenyl)phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;2,2,2-trifluoroacetic acid
CID 21886296
4-[3-[2-(Methanesulfonamido)phenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;2,2,2-trifluoroacetic acid
CID 21886413
2-[2-[4-[3-(5-Carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonylphenyl]-3-methylanilino]-2-oxoethyl]sulfanylacetamide;2,2,2-trifluoroacetic acid
CID 21886494
4-[4-Amino-3-(2-methylphenyl)phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;2,2,2-trifluoroacetic acid
CID 21886698

Frequently Asked Questions

What is the IUPAC name of 5-methylsulfanyl-4-[3-[2-methyl-4-(trifluoromethylsulfonylamino)phenyl]phenyl]sulfonylthiophene-2-carboximidamide?
The IUPAC name of 5-methylsulfanyl-4-[3-[2-methyl-4-(trifluoromethylsulfonylamino)phenyl]phenyl]sulfonylthiophene-2-carboximidamide (CID 21057158) is 5-methylsulfanyl-4-[3-[2-methyl-4-(trifluoromethylsulfonylamino)phenyl]phenyl]sulfonylthiophene-2-carboximidamide.
What is the SMILES notation for 5-methylsulfanyl-4-[3-[2-methyl-4-(trifluoromethylsulfonylamino)phenyl]phenyl]sulfonylthiophene-2-carboximidamide?
The canonical SMILES for 5-methylsulfanyl-4-[3-[2-methyl-4-(trifluoromethylsulfonylamino)phenyl]phenyl]sulfonylthiophene-2-carboximidamide is [H]/N=C(\N)c1cc(S(=O)(=O)c2cccc(-c3ccc(NS(=O)(=O)C(F)(F)F)cc3C)c2)c(SC)s1.
What is the InChIKey of 5-methylsulfanyl-4-[3-[2-methyl-4-(trifluoromethylsulfonylamino)phenyl]phenyl]sulfonylthiophene-2-carboximidamide?
The InChIKey is KCMUHMKUQWYCBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O4S4/c1-11-8-13(26-34(29,30)20(21,22)23)6-7-15(11)12-4-3-5-14(9-12)33(27,28)17-10-16(18(24)25)32-19(17)31-2/h3-10,26H,1-2H3,(H3,24,25).
What are the key properties of 5-methylsulfanyl-4-[3-[2-methyl-4-(trifluoromethylsulfonylamino)phenyl]phenyl]sulfonylthiophene-2-carboximidamide?
5-methylsulfanyl-4-[3-[2-methyl-4-(trifluoromethylsulfonylamino)phenyl]phenyl]sulfonylthiophene-2-carboximidamide has a molecular weight of 549.64 g/mol, XLogP of 4.82, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfanyl-4-[3-[2-methyl-4-(trifluoromethylsulfonylamino)phenyl]phenyl]sulfonylthiophene-2-carboximidamide is sourced from PubChem (CID 21057158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).