N-[3-[chloro(difluoro)methyl]sulfonyl-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonyl-4-[2-[[2-(4-chlorophenyl)-4,4-diethylcyclohexen-1-yl]methylamino]ethylamino]benzamide

C45H55Cl2F2N5O5S3 — CID 131976398

About N-[3-[chloro(difluoro)methyl]sulfonyl-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonyl-4-[2-[[2-(4-chlorophenyl)-4,4-diethylcyclohexen-1-yl]methylamino]ethylamino]benzamide

N-[3-[chloro(difluoro)methyl]sulfonyl-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonyl-4-[2-[[2-(4-chlorophenyl)-4,4-diethylcyclohexen-1-yl]methylamino]ethylamino]benzamide (PubChem CID 131976398) has the molecular formula C45H55Cl2F2N5O5S3 and a molecular weight of 951.07 g/mol. Its IUPAC name is N-[3-[chloro(difluoro)methyl]sulfonyl-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonyl-4-[2-[[2-(4-chlorophenyl)-4,4-diethylcyclohexen-1-yl]methylamino]ethylamino]benzamide.

Molecular Properties

• Compound Name: N-[3-[chloro(difluoro)methyl]sulfonyl-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonyl-4-[2-[[2-(4-chlorophenyl)-4,4-diethylcyclohexen-1-yl]methylamino]ethylamino]benzamide
• PubChem CID: 131976398
• Molecular Formula: C45H55Cl2F2N5O5S3
• Molecular Weight: 951.07 g/mol
• Exact Mass: 949.27
• IUPAC Name: N-[3-[chloro(difluoro)methyl]sulfonyl-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonyl-4-[2-[[2-(4-chlorophenyl)-4,4-diethylcyclohexen-1-yl]methylamino]ethylamino]benzamide
• SMILES: CCC1(CC)CCC(CNCCNc2ccc(C(=O)NS(=O)(=O)c3ccc(N[C@H](CCN(C)C)CSc4ccccc4)c(S(=O)(=O)C(F)(F)Cl)c3)cc2)=C(c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C45H55Cl2F2N5O5S3/c1-5-44(6-2)24-22-34(40(29-44)32-12-16-35(46)17-13-32)30-50-25-26-51-36-18-14-33(15-19-36)43(55)53-62(58,59)39-20-21-41(42(28-39)61(56,57)45(47,48)49)52-37(23-27-54(3)4)31-60-38-10-8-7-9-11-38/h7-21,28,37,50-52H,5-6,22-27,29-31H2,1-4H3,(H,53,55)/t37-/m1/s1
• InChIKey: KZDGEZVMNSNXNN-DIPNUNPCSA-N
• XLogP: 9.99
• TPSA: 136.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	951.07
LogP ≤ 5	9.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[chloro(difluoro)methyl]sulfonyl-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonyl-4-[2-[[2-(4-chlorophenyl)-4,4-diethylcyclohexen-1-yl]methylamino]ethylamino]benzamide?

The IUPAC name of N-[3-[chloro(difluoro)methyl]sulfonyl-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonyl-4-[2-[[2-(4-chlorophenyl)-4,4-diethylcyclohexen-1-yl]methylamino]ethylamino]benzamide (CID 131976398) is N-[3-[chloro(difluoro)methyl]sulfonyl-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonyl-4-[2-[[2-(4-chlorophenyl)-4,4-diethylcyclohexen-1-yl]methylamino]ethylamino]benzamide.

What is the SMILES notation for N-[3-[chloro(difluoro)methyl]sulfonyl-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonyl-4-[2-[[2-(4-chlorophenyl)-4,4-diethylcyclohexen-1-yl]methylamino]ethylamino]benzamide?

The canonical SMILES for N-[3-[chloro(difluoro)methyl]sulfonyl-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonyl-4-[2-[[2-(4-chlorophenyl)-4,4-diethylcyclohexen-1-yl]methylamino]ethylamino]benzamide is CCC1(CC)CCC(CNCCNc2ccc(C(=O)NS(=O)(=O)c3ccc(N[C@H](CCN(C)C)CSc4ccccc4)c(S(=O)(=O)C(F)(F)Cl)c3)cc2)=C(c2ccc(Cl)cc2)C1.

What is the InChIKey of N-[3-[chloro(difluoro)methyl]sulfonyl-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonyl-4-[2-[[2-(4-chlorophenyl)-4,4-diethylcyclohexen-1-yl]methylamino]ethylamino]benzamide?

The InChIKey is KZDGEZVMNSNXNN-DIPNUNPCSA-N. The full InChI is InChI=1S/C45H55Cl2F2N5O5S3/c1-5-44(6-2)24-22-34(40(29-44)32-12-16-35(46)17-13-32)30-50-25-26-51-36-18-14-33(15-19-36)43(55)53-62(58,59)39-20-21-41(42(28-39)61(56,57)45(47,48)49)52-37(23-27-54(3)4)31-60-38-10-8-7-9-11-38/h7-21,28,37,50-52H,5-6,22-27,29-31H2,1-4H3,(H,53,55)/t37-/m1/s1.

What are the key properties of N-[3-[chloro(difluoro)methyl]sulfonyl-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonyl-4-[2-[[2-(4-chlorophenyl)-4,4-diethylcyclohexen-1-yl]methylamino]ethylamino]benzamide?

N-[3-[chloro(difluoro)methyl]sulfonyl-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonyl-4-[2-[[2-(4-chlorophenyl)-4,4-diethylcyclohexen-1-yl]methylamino]ethylamino]benzamide has a molecular weight of 951.07 g/mol, XLogP of 9.99, 22 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[chloro(difluoro)methyl]sulfonyl-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonyl-4-[2-[[2-(4-chlorophenyl)-4,4-diethylcyclohexen-1-yl]methylamino]ethylamino]benzamide is sourced from PubChem (CID 131976398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).