N-[(4-chlorophenyl)-methylidene-oxo-λ6-sulfanyl]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-sulfonamide

C16H13ClF3N3O3S3 — CID 155549433

About N-[(4-chlorophenyl)-methylidene-oxo-λ6-sulfanyl]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-sulfonamide

N-[(4-chlorophenyl)-methylidene-oxo-λ6-sulfanyl]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-sulfonamide (PubChem CID 155549433) has the molecular formula C16H13ClF3N3O3S3 and a molecular weight of 483.95 g/mol. Its IUPAC name is N-[(4-chlorophenyl)-methylidene-oxo-λ6-sulfanyl]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-sulfonamide.

Molecular Properties

• Compound Name: N-[(4-chlorophenyl)-methylidene-oxo-λ6-sulfanyl]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-sulfonamide
• PubChem CID: 155549433
• Molecular Formula: C16H13ClF3N3O3S3
• Molecular Weight: 483.95 g/mol
• Exact Mass: 482.98
• IUPAC Name: N-[(4-chlorophenyl)-methylidene-oxo-λ6-sulfanyl]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-sulfonamide
• SMILES: C=S(=O)(NS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)n(C)n2)s1)c1ccc(Cl)cc1
• InChI: InChI=1S/C16H13ClF3N3O3S3/c1-23-14(16(18,19)20)9-12(21-23)13-7-8-15(27-13)29(25,26)22-28(2,24)11-5-3-10(17)4-6-11/h3-9H,2H2,1H3,(H,22,24)
• InChIKey: TVQOLHYHZVJGFX-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 81.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.95
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)-methylidene-oxo-λ6-sulfanyl]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-sulfonamide?

The IUPAC name of N-[(4-chlorophenyl)-methylidene-oxo-λ6-sulfanyl]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-sulfonamide (CID 155549433) is N-[(4-chlorophenyl)-methylidene-oxo-λ6-sulfanyl]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-sulfonamide.

What is the SMILES notation for N-[(4-chlorophenyl)-methylidene-oxo-λ6-sulfanyl]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-sulfonamide?

The canonical SMILES for N-[(4-chlorophenyl)-methylidene-oxo-λ6-sulfanyl]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-sulfonamide is C=S(=O)(NS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)n(C)n2)s1)c1ccc(Cl)cc1.

What is the InChIKey of N-[(4-chlorophenyl)-methylidene-oxo-λ6-sulfanyl]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-sulfonamide?

The InChIKey is TVQOLHYHZVJGFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF3N3O3S3/c1-23-14(16(18,19)20)9-12(21-23)13-7-8-15(27-13)29(25,26)22-28(2,24)11-5-3-10(17)4-6-11/h3-9H,2H2,1H3,(H,22,24).

What are the key properties of N-[(4-chlorophenyl)-methylidene-oxo-λ6-sulfanyl]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-sulfonamide?

N-[(4-chlorophenyl)-methylidene-oxo-λ6-sulfanyl]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-sulfonamide has a molecular weight of 483.95 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-chlorophenyl)-methylidene-oxo-λ6-sulfanyl]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-sulfonamide is sourced from PubChem (CID 155549433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).