[4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoyl]-[3-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-4-(trifluoromethylsulfonyl)phenyl]sulfonylazanium

C47H56ClF3N5O6S3+ — CID 156727246

About [4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoyl]-[3-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-4-(trifluoromethylsulfonyl)phenyl]sulfonylazanium

[4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoyl]-[3-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-4-(trifluoromethylsulfonyl)phenyl]sulfonylazanium (PubChem CID 156727246) has the molecular formula C47H56ClF3N5O6S3+ and a molecular weight of 975.64 g/mol. Its IUPAC name is [4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoyl]-[3-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-4-(trifluoromethylsulfonyl)phenyl]sulfonylazanium.

Molecular Properties

• Compound Name: [4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoyl]-[3-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-4-(trifluoromethylsulfonyl)phenyl]sulfonylazanium
• PubChem CID: 156727246
• Molecular Formula: C47H56ClF3N5O6S3+
• Molecular Weight: 975.64 g/mol
• Exact Mass: 974.30
• IUPAC Name: [4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoyl]-[3-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-4-(trifluoromethylsulfonyl)phenyl]sulfonylazanium
• SMILES: CC1(C)CCC(c2ccc(Cl)cc2)=C(CN2CCN(c3ccc(C(=O)[NH2+]S(=O)(=O)c4ccc(S(=O)(=O)C(F)(F)F)c(N[C@H](CCN5CCOCC5)CSc5ccccc5)c4)cc3)CC2)C1
• InChI: InChI=1S/C47H55ClF3N5O6S3/c1-46(2)20-18-42(34-8-12-37(48)13-9-34)36(31-46)32-55-22-24-56(25-23-55)39-14-10-35(11-15-39)45(57)53-65(60,61)41-16-17-44(64(58,59)47(49,50)51)43(30-41)52-38(19-21-54-26-28-62-29-27-54)33-63-40-6-4-3-5-7-40/h3-17,30,38,52H,18-29,31-33H2,1-2H3,(H,53,57)/p+1/t38-/m1/s1
• InChIKey: UBAXUVXKBAJWIM-KXQOOQHDSA-O
• XLogP: 7.81
• TPSA: 132.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	975.64
LogP ≤ 5	7.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoyl]-[3-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-4-(trifluoromethylsulfonyl)phenyl]sulfonylazanium?

The IUPAC name of [4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoyl]-[3-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-4-(trifluoromethylsulfonyl)phenyl]sulfonylazanium (CID 156727246) is [4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoyl]-[3-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-4-(trifluoromethylsulfonyl)phenyl]sulfonylazanium.

What is the SMILES notation for [4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoyl]-[3-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-4-(trifluoromethylsulfonyl)phenyl]sulfonylazanium?

The canonical SMILES for [4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoyl]-[3-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-4-(trifluoromethylsulfonyl)phenyl]sulfonylazanium is CC1(C)CCC(c2ccc(Cl)cc2)=C(CN2CCN(c3ccc(C(=O)[NH2+]S(=O)(=O)c4ccc(S(=O)(=O)C(F)(F)F)c(N[C@H](CCN5CCOCC5)CSc5ccccc5)c4)cc3)CC2)C1.

What is the InChIKey of [4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoyl]-[3-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-4-(trifluoromethylsulfonyl)phenyl]sulfonylazanium?

The InChIKey is UBAXUVXKBAJWIM-KXQOOQHDSA-O. The full InChI is InChI=1S/C47H55ClF3N5O6S3/c1-46(2)20-18-42(34-8-12-37(48)13-9-34)36(31-46)32-55-22-24-56(25-23-55)39-14-10-35(11-15-39)45(57)53-65(60,61)41-16-17-44(64(58,59)47(49,50)51)43(30-41)52-38(19-21-54-26-28-62-29-27-54)33-63-40-6-4-3-5-7-40/h3-17,30,38,52H,18-29,31-33H2,1-2H3,(H,53,57)/p+1/t38-/m1/s1.

What are the key properties of [4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoyl]-[3-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-4-(trifluoromethylsulfonyl)phenyl]sulfonylazanium?

[4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoyl]-[3-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-4-(trifluoromethylsulfonyl)phenyl]sulfonylazanium has a molecular weight of 975.64 g/mol, XLogP of 7.81, 16 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoyl]-[3-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-4-(trifluoromethylsulfonyl)phenyl]sulfonylazanium is sourced from PubChem (CID 156727246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).