5-(4-chlorophenyl)-1,2-dimethyl-4-[5-[4-[4-[[4-(phenylsulfanylamino)-5-(trifluoromethylsulfonyl)cyclohexa-1,5-dien-1-yl]sulfanylamino]phenyl]piperazin-1-yl]cyclohexa-1,5-dien-1-yl]pyrrole-3-carboxylic acid

C42H41ClF3N5O4S3 — CID 138494052

About 5-(4-chlorophenyl)-1,2-dimethyl-4-[5-[4-[4-[[4-(phenylsulfanylamino)-5-(trifluoromethylsulfonyl)cyclohexa-1,5-dien-1-yl]sulfanylamino]phenyl]piperazin-1-yl]cyclohexa-1,5-dien-1-yl]pyrrole-3-carboxylic acid

5-(4-chlorophenyl)-1,2-dimethyl-4-[5-[4-[4-[[4-(phenylsulfanylamino)-5-(trifluoromethylsulfonyl)cyclohexa-1,5-dien-1-yl]sulfanylamino]phenyl]piperazin-1-yl]cyclohexa-1,5-dien-1-yl]pyrrole-3-carboxylic acid (PubChem CID 138494052) has the molecular formula C42H41ClF3N5O4S3 and a molecular weight of 868.47 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-1,2-dimethyl-4-[5-[4-[4-[[4-(phenylsulfanylamino)-5-(trifluoromethylsulfonyl)cyclohexa-1,5-dien-1-yl]sulfanylamino]phenyl]piperazin-1-yl]cyclohexa-1,5-dien-1-yl]pyrrole-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-(4-chlorophenyl)-1,2-dimethyl-4-[5-[4-[4-[[4-(phenylsulfanylamino)-5-(trifluoromethylsulfonyl)cyclohexa-1,5-dien-1-yl]sulfanylamino]phenyl]piperazin-1-yl]cyclohexa-1,5-dien-1-yl]pyrrole-3-carboxylic acid
• PubChem CID: 138494052
• Molecular Formula: C42H41ClF3N5O4S3
• Molecular Weight: 868.47 g/mol
• Exact Mass: 867.20
• IUPAC Name: 5-(4-chlorophenyl)-1,2-dimethyl-4-[5-[4-[4-[[4-(phenylsulfanylamino)-5-(trifluoromethylsulfonyl)cyclohexa-1,5-dien-1-yl]sulfanylamino]phenyl]piperazin-1-yl]cyclohexa-1,5-dien-1-yl]pyrrole-3-carboxylic acid
• SMILES: Cc1c(C(=O)O)c(C2=CCCC(N3CCN(c4ccc(NSC5=CCC(NSc6ccccc6)C(S(=O)(=O)C(F)(F)F)=C5)cc4)CC3)=C2)c(-c2ccc(Cl)cc2)n1C
• InChI: InChI=1S/C42H41ClF3N5O4S3/c1-27-38(41(52)53)39(40(49(27)2)28-11-13-30(43)14-12-28)29-7-6-8-33(25-29)51-23-21-50(22-24-51)32-17-15-31(16-18-32)47-57-35-19-20-36(48-56-34-9-4-3-5-10-34)37(26-35)58(54,55)42(44,45)46/h3-5,7,9-19,25-26,36,47-48H,6,8,20-24H2,1-2H3,(H,52,53)
• InChIKey: PWIHOEWQLVFDQJ-UHFFFAOYSA-N
• XLogP: 10.07
• TPSA: 106.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	868.47
LogP ≤ 5	10.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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 5-(4-chlorophenyl)-1,2-dimethyl-4-[5-[4-[4-[[4-(phenylsulfanylamino)-5-(trifluoromethylsulfonyl)cyclohexa-1,5-dien-1-yl]sulfanylamino]phenyl]piperazin-1-yl]cyclohexa-1,5-dien-1-yl]pyrrole-3-carboxylic acid?

The IUPAC name of 5-(4-chlorophenyl)-1,2-dimethyl-4-[5-[4-[4-[[4-(phenylsulfanylamino)-5-(trifluoromethylsulfonyl)cyclohexa-1,5-dien-1-yl]sulfanylamino]phenyl]piperazin-1-yl]cyclohexa-1,5-dien-1-yl]pyrrole-3-carboxylic acid (CID 138494052) is 5-(4-chlorophenyl)-1,2-dimethyl-4-[5-[4-[4-[[4-(phenylsulfanylamino)-5-(trifluoromethylsulfonyl)cyclohexa-1,5-dien-1-yl]sulfanylamino]phenyl]piperazin-1-yl]cyclohexa-1,5-dien-1-yl]pyrrole-3-carboxylic acid.

What is the SMILES notation for 5-(4-chlorophenyl)-1,2-dimethyl-4-[5-[4-[4-[[4-(phenylsulfanylamino)-5-(trifluoromethylsulfonyl)cyclohexa-1,5-dien-1-yl]sulfanylamino]phenyl]piperazin-1-yl]cyclohexa-1,5-dien-1-yl]pyrrole-3-carboxylic acid?

The canonical SMILES for 5-(4-chlorophenyl)-1,2-dimethyl-4-[5-[4-[4-[[4-(phenylsulfanylamino)-5-(trifluoromethylsulfonyl)cyclohexa-1,5-dien-1-yl]sulfanylamino]phenyl]piperazin-1-yl]cyclohexa-1,5-dien-1-yl]pyrrole-3-carboxylic acid is Cc1c(C(=O)O)c(C2=CCCC(N3CCN(c4ccc(NSC5=CCC(NSc6ccccc6)C(S(=O)(=O)C(F)(F)F)=C5)cc4)CC3)=C2)c(-c2ccc(Cl)cc2)n1C.

What is the InChIKey of 5-(4-chlorophenyl)-1,2-dimethyl-4-[5-[4-[4-[[4-(phenylsulfanylamino)-5-(trifluoromethylsulfonyl)cyclohexa-1,5-dien-1-yl]sulfanylamino]phenyl]piperazin-1-yl]cyclohexa-1,5-dien-1-yl]pyrrole-3-carboxylic acid?

The InChIKey is PWIHOEWQLVFDQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H41ClF3N5O4S3/c1-27-38(41(52)53)39(40(49(27)2)28-11-13-30(43)14-12-28)29-7-6-8-33(25-29)51-23-21-50(22-24-51)32-17-15-31(16-18-32)47-57-35-19-20-36(48-56-34-9-4-3-5-10-34)37(26-35)58(54,55)42(44,45)46/h3-5,7,9-19,25-26,36,47-48H,6,8,20-24H2,1-2H3,(H,52,53).

What are the key properties of 5-(4-chlorophenyl)-1,2-dimethyl-4-[5-[4-[4-[[4-(phenylsulfanylamino)-5-(trifluoromethylsulfonyl)cyclohexa-1,5-dien-1-yl]sulfanylamino]phenyl]piperazin-1-yl]cyclohexa-1,5-dien-1-yl]pyrrole-3-carboxylic acid?

5-(4-chlorophenyl)-1,2-dimethyl-4-[5-[4-[4-[[4-(phenylsulfanylamino)-5-(trifluoromethylsulfonyl)cyclohexa-1,5-dien-1-yl]sulfanylamino]phenyl]piperazin-1-yl]cyclohexa-1,5-dien-1-yl]pyrrole-3-carboxylic acid has a molecular weight of 868.47 g/mol, XLogP of 10.07, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-chlorophenyl)-1,2-dimethyl-4-[5-[4-[4-[[4-(phenylsulfanylamino)-5-(trifluoromethylsulfonyl)cyclohexa-1,5-dien-1-yl]sulfanylamino]phenyl]piperazin-1-yl]cyclohexa-1,5-dien-1-yl]pyrrole-3-carboxylic acid is sourced from PubChem (CID 138494052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).