3-chloro-N-[3-[4-chloro-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-2,6-dimethylthieno[2,3-b]pyridin-4-yl]benzenesulfonamide

C22H17Cl2F3N2O2S2 — CID 147080439

About 3-chloro-N-[3-[4-chloro-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-2,6-dimethylthieno[2,3-b]pyridin-4-yl]benzenesulfonamide

3-chloro-N-[3-[4-chloro-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-2,6-dimethylthieno[2,3-b]pyridin-4-yl]benzenesulfonamide (PubChem CID 147080439) has the molecular formula C22H17Cl2F3N2O2S2 and a molecular weight of 533.42 g/mol. Its IUPAC name is 3-chloro-N-[3-[4-chloro-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-2,6-dimethylthieno[2,3-b]pyridin-4-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: 3-chloro-N-[3-[4-chloro-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-2,6-dimethylthieno[2,3-b]pyridin-4-yl]benzenesulfonamide
• PubChem CID: 147080439
• Molecular Formula: C22H17Cl2F3N2O2S2
• Molecular Weight: 533.42 g/mol
• Exact Mass: 532.01
• IUPAC Name: 3-chloro-N-[3-[4-chloro-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-2,6-dimethylthieno[2,3-b]pyridin-4-yl]benzenesulfonamide
• SMILES: Cc1cc(NS(=O)(=O)c2cccc(Cl)c2)c2c(C3=CCC(Cl)C(C(F)(F)F)=C3)c(C)sc2n1
• InChI: InChI=1S/C22H17Cl2F3N2O2S2/c1-11-8-18(29-33(30,31)15-5-3-4-14(23)10-15)20-19(12(2)32-21(20)28-11)13-6-7-17(24)16(9-13)22(25,26)27/h3-6,8-10,17H,7H2,1-2H3,(H,28,29)
• InChIKey: BGUOKVSJEHBUTP-UHFFFAOYSA-N
• XLogP: 7.25
• TPSA: 59.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.42
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[3-[4-chloro-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-2,6-dimethylthieno[2,3-b]pyridin-4-yl]benzenesulfonamide?

The IUPAC name of 3-chloro-N-[3-[4-chloro-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-2,6-dimethylthieno[2,3-b]pyridin-4-yl]benzenesulfonamide (CID 147080439) is 3-chloro-N-[3-[4-chloro-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-2,6-dimethylthieno[2,3-b]pyridin-4-yl]benzenesulfonamide.

What is the SMILES notation for 3-chloro-N-[3-[4-chloro-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-2,6-dimethylthieno[2,3-b]pyridin-4-yl]benzenesulfonamide?

The canonical SMILES for 3-chloro-N-[3-[4-chloro-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-2,6-dimethylthieno[2,3-b]pyridin-4-yl]benzenesulfonamide is Cc1cc(NS(=O)(=O)c2cccc(Cl)c2)c2c(C3=CCC(Cl)C(C(F)(F)F)=C3)c(C)sc2n1.

What is the InChIKey of 3-chloro-N-[3-[4-chloro-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-2,6-dimethylthieno[2,3-b]pyridin-4-yl]benzenesulfonamide?

The InChIKey is BGUOKVSJEHBUTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2F3N2O2S2/c1-11-8-18(29-33(30,31)15-5-3-4-14(23)10-15)20-19(12(2)32-21(20)28-11)13-6-7-17(24)16(9-13)22(25,26)27/h3-6,8-10,17H,7H2,1-2H3,(H,28,29).

What are the key properties of 3-chloro-N-[3-[4-chloro-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-2,6-dimethylthieno[2,3-b]pyridin-4-yl]benzenesulfonamide?

3-chloro-N-[3-[4-chloro-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-2,6-dimethylthieno[2,3-b]pyridin-4-yl]benzenesulfonamide has a molecular weight of 533.42 g/mol, XLogP of 7.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[3-[4-chloro-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-2,6-dimethylthieno[2,3-b]pyridin-4-yl]benzenesulfonamide is sourced from PubChem (CID 147080439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).