N-[2-amino-4-[(5-morpholin-4-yl-1-phenylsulfanylpentan-2-yl)amino]-5-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzamide

C48H58ClF3N6O6S3 — CID 138467296

About N-[2-amino-4-[(5-morpholin-4-yl-1-phenylsulfanylpentan-2-yl)amino]-5-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzamide

N-[2-amino-4-[(5-morpholin-4-yl-1-phenylsulfanylpentan-2-yl)amino]-5-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzamide (PubChem CID 138467296) has the molecular formula C48H58ClF3N6O6S3 and a molecular weight of 1003.68 g/mol. Its IUPAC name is N-[2-amino-4-[(5-morpholin-4-yl-1-phenylsulfanylpentan-2-yl)amino]-5-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzamide.

Molecular Properties

• Compound Name: N-[2-amino-4-[(5-morpholin-4-yl-1-phenylsulfanylpentan-2-yl)amino]-5-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzamide
• PubChem CID: 138467296
• Molecular Formula: C48H58ClF3N6O6S3
• Molecular Weight: 1003.68 g/mol
• Exact Mass: 1002.32
• IUPAC Name: N-[2-amino-4-[(5-morpholin-4-yl-1-phenylsulfanylpentan-2-yl)amino]-5-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzamide
• SMILES: CC1(C)CCC(c2ccc(Cl)cc2)=C(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4cc(S(=O)(=O)C(F)(F)F)c(NC(CCCN5CCOCC5)CSc5ccccc5)cc4N)cc3)CC2)C1
• InChI: InChI=1S/C48H58ClF3N6O6S3/c1-47(2)19-18-41(34-10-14-37(49)15-11-34)36(31-47)32-57-21-23-58(24-22-57)39-16-12-35(13-17-39)46(59)55-67(62,63)44-30-45(66(60,61)48(50,51)52)43(29-42(44)53)54-38(33-65-40-8-4-3-5-9-40)7-6-20-56-25-27-64-28-26-56/h3-5,8-17,29-30,38,54H,6-7,18-28,31-33,53H2,1-2H3,(H,55,59)
• InChIKey: JYIZABNYAWERHO-UHFFFAOYSA-N
• XLogP: 8.81
• TPSA: 154.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1003.68
LogP ≤ 5	8.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-amino-4-[(5-morpholin-4-yl-1-phenylsulfanylpentan-2-yl)amino]-5-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzamide?

The IUPAC name of N-[2-amino-4-[(5-morpholin-4-yl-1-phenylsulfanylpentan-2-yl)amino]-5-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzamide (CID 138467296) is N-[2-amino-4-[(5-morpholin-4-yl-1-phenylsulfanylpentan-2-yl)amino]-5-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzamide.

What is the SMILES notation for N-[2-amino-4-[(5-morpholin-4-yl-1-phenylsulfanylpentan-2-yl)amino]-5-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzamide?

The canonical SMILES for N-[2-amino-4-[(5-morpholin-4-yl-1-phenylsulfanylpentan-2-yl)amino]-5-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzamide is CC1(C)CCC(c2ccc(Cl)cc2)=C(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4cc(S(=O)(=O)C(F)(F)F)c(NC(CCCN5CCOCC5)CSc5ccccc5)cc4N)cc3)CC2)C1.

What is the InChIKey of N-[2-amino-4-[(5-morpholin-4-yl-1-phenylsulfanylpentan-2-yl)amino]-5-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzamide?

The InChIKey is JYIZABNYAWERHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H58ClF3N6O6S3/c1-47(2)19-18-41(34-10-14-37(49)15-11-34)36(31-47)32-57-21-23-58(24-22-57)39-16-12-35(13-17-39)46(59)55-67(62,63)44-30-45(66(60,61)48(50,51)52)43(29-42(44)53)54-38(33-65-40-8-4-3-5-9-40)7-6-20-56-25-27-64-28-26-56/h3-5,8-17,29-30,38,54H,6-7,18-28,31-33,53H2,1-2H3,(H,55,59).

What are the key properties of N-[2-amino-4-[(5-morpholin-4-yl-1-phenylsulfanylpentan-2-yl)amino]-5-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzamide?

N-[2-amino-4-[(5-morpholin-4-yl-1-phenylsulfanylpentan-2-yl)amino]-5-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzamide has a molecular weight of 1003.68 g/mol, XLogP of 8.81, 17 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-amino-4-[(5-morpholin-4-yl-1-phenylsulfanylpentan-2-yl)amino]-5-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzamide is sourced from PubChem (CID 138467296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).