4-[4-[4-[3-[2-(4-chlorophenyl)-1,5-dimethylpyrrol-3-yl]phenyl]piperazin-1-yl]anilino]sulfanyl-N-phenylsulfanyl-2-(trifluoromethylsulfonyl)aniline

C41H37ClF3N5O2S3 — CID 135266524

About 4-[4-[4-[3-[2-(4-chlorophenyl)-1,5-dimethylpyrrol-3-yl]phenyl]piperazin-1-yl]anilino]sulfanyl-N-phenylsulfanyl-2-(trifluoromethylsulfonyl)aniline

4-[4-[4-[3-[2-(4-chlorophenyl)-1,5-dimethylpyrrol-3-yl]phenyl]piperazin-1-yl]anilino]sulfanyl-N-phenylsulfanyl-2-(trifluoromethylsulfonyl)aniline (PubChem CID 135266524) has the molecular formula C41H37ClF3N5O2S3 and a molecular weight of 820.43 g/mol. Its IUPAC name is 4-[4-[4-[3-[2-(4-chlorophenyl)-1,5-dimethylpyrrol-3-yl]phenyl]piperazin-1-yl]anilino]sulfanyl-N-phenylsulfanyl-2-(trifluoromethylsulfonyl)aniline.

Molecular Properties

• Compound Name: 4-[4-[4-[3-[2-(4-chlorophenyl)-1,5-dimethylpyrrol-3-yl]phenyl]piperazin-1-yl]anilino]sulfanyl-N-phenylsulfanyl-2-(trifluoromethylsulfonyl)aniline
• PubChem CID: 135266524
• Molecular Formula: C41H37ClF3N5O2S3
• Molecular Weight: 820.43 g/mol
• Exact Mass: 819.18
• IUPAC Name: 4-[4-[4-[3-[2-(4-chlorophenyl)-1,5-dimethylpyrrol-3-yl]phenyl]piperazin-1-yl]anilino]sulfanyl-N-phenylsulfanyl-2-(trifluoromethylsulfonyl)aniline
• SMILES: Cc1cc(-c2cccc(N3CCN(c4ccc(NSc5ccc(NSc6ccccc6)c(S(=O)(=O)C(F)(F)F)c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n1C
• InChI: InChI=1S/C41H37ClF3N5O2S3/c1-28-25-37(40(48(28)2)29-11-13-31(42)14-12-29)30-7-6-8-34(26-30)50-23-21-49(22-24-50)33-17-15-32(16-18-33)46-54-36-19-20-38(47-53-35-9-4-3-5-10-35)39(27-36)55(51,52)41(43,44)45/h3-20,25-27,46-47H,21-24H2,1-2H3
• InChIKey: SXCOQSWTBKDHBH-UHFFFAOYSA-N
• XLogP: 11.18
• TPSA: 69.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	820.43
LogP ≤ 5	11.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[3-[2-(4-chlorophenyl)-1,5-dimethylpyrrol-3-yl]phenyl]piperazin-1-yl]anilino]sulfanyl-N-phenylsulfanyl-2-(trifluoromethylsulfonyl)aniline?

The IUPAC name of 4-[4-[4-[3-[2-(4-chlorophenyl)-1,5-dimethylpyrrol-3-yl]phenyl]piperazin-1-yl]anilino]sulfanyl-N-phenylsulfanyl-2-(trifluoromethylsulfonyl)aniline (CID 135266524) is 4-[4-[4-[3-[2-(4-chlorophenyl)-1,5-dimethylpyrrol-3-yl]phenyl]piperazin-1-yl]anilino]sulfanyl-N-phenylsulfanyl-2-(trifluoromethylsulfonyl)aniline.

What is the SMILES notation for 4-[4-[4-[3-[2-(4-chlorophenyl)-1,5-dimethylpyrrol-3-yl]phenyl]piperazin-1-yl]anilino]sulfanyl-N-phenylsulfanyl-2-(trifluoromethylsulfonyl)aniline?

The canonical SMILES for 4-[4-[4-[3-[2-(4-chlorophenyl)-1,5-dimethylpyrrol-3-yl]phenyl]piperazin-1-yl]anilino]sulfanyl-N-phenylsulfanyl-2-(trifluoromethylsulfonyl)aniline is Cc1cc(-c2cccc(N3CCN(c4ccc(NSc5ccc(NSc6ccccc6)c(S(=O)(=O)C(F)(F)F)c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n1C.

What is the InChIKey of 4-[4-[4-[3-[2-(4-chlorophenyl)-1,5-dimethylpyrrol-3-yl]phenyl]piperazin-1-yl]anilino]sulfanyl-N-phenylsulfanyl-2-(trifluoromethylsulfonyl)aniline?

The InChIKey is SXCOQSWTBKDHBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H37ClF3N5O2S3/c1-28-25-37(40(48(28)2)29-11-13-31(42)14-12-29)30-7-6-8-34(26-30)50-23-21-49(22-24-50)33-17-15-32(16-18-33)46-54-36-19-20-38(47-53-35-9-4-3-5-10-35)39(27-36)55(51,52)41(43,44)45/h3-20,25-27,46-47H,21-24H2,1-2H3.

What are the key properties of 4-[4-[4-[3-[2-(4-chlorophenyl)-1,5-dimethylpyrrol-3-yl]phenyl]piperazin-1-yl]anilino]sulfanyl-N-phenylsulfanyl-2-(trifluoromethylsulfonyl)aniline?

4-[4-[4-[3-[2-(4-chlorophenyl)-1,5-dimethylpyrrol-3-yl]phenyl]piperazin-1-yl]anilino]sulfanyl-N-phenylsulfanyl-2-(trifluoromethylsulfonyl)aniline has a molecular weight of 820.43 g/mol, XLogP of 11.18, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[3-[2-(4-chlorophenyl)-1,5-dimethylpyrrol-3-yl]phenyl]piperazin-1-yl]anilino]sulfanyl-N-phenylsulfanyl-2-(trifluoromethylsulfonyl)aniline is sourced from PubChem (CID 135266524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).