N-[3-[chloro(difluoro)methyl]sulfonyl-4-[[(2R)-4-(diethylamino)-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide

C45H49Cl2F2N5O5S3 — CID 87325893

About N-[3-[chloro(difluoro)methyl]sulfonyl-4-[[(2R)-4-(diethylamino)-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide

N-[3-[chloro(difluoro)methyl]sulfonyl-4-[[(2R)-4-(diethylamino)-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide (PubChem CID 87325893) has the molecular formula C45H49Cl2F2N5O5S3 and a molecular weight of 945.02 g/mol. Its IUPAC name is N-[3-[chloro(difluoro)methyl]sulfonyl-4-[[(2R)-4-(diethylamino)-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide.

Molecular Properties

• Compound Name: N-[3-[chloro(difluoro)methyl]sulfonyl-4-[[(2R)-4-(diethylamino)-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide
• PubChem CID: 87325893
• Molecular Formula: C45H49Cl2F2N5O5S3
• Molecular Weight: 945.02 g/mol
• Exact Mass: 943.22
• IUPAC Name: N-[3-[chloro(difluoro)methyl]sulfonyl-4-[[(2R)-4-(diethylamino)-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide
• SMILES: CCN(CC)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc2)cc1S(=O)(=O)C(F)(F)Cl
• InChI: InChI=1S/C45H49Cl2F2N5O5S3/c1-3-52(4-2)25-24-37(32-60-39-11-6-5-7-12-39)50-42-23-22-40(30-43(42)61(56,57)45(47,48)49)62(58,59)51-44(55)34-16-20-38(21-17-34)54-28-26-53(27-29-54)31-35-10-8-9-13-41(35)33-14-18-36(46)19-15-33/h5-23,30,37,50H,3-4,24-29,31-32H2,1-2H3,(H,51,55)/t37-/m1/s1
• InChIKey: DPBQJRPSGOUKPY-DIPNUNPCSA-N
• XLogP: 9.32
• TPSA: 119.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	945.02
LogP ≤ 5	9.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'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-(diethylamino)-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide?

The IUPAC name of N-[3-[chloro(difluoro)methyl]sulfonyl-4-[[(2R)-4-(diethylamino)-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide (CID 87325893) is N-[3-[chloro(difluoro)methyl]sulfonyl-4-[[(2R)-4-(diethylamino)-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide.

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

The canonical SMILES for N-[3-[chloro(difluoro)methyl]sulfonyl-4-[[(2R)-4-(diethylamino)-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide is CCN(CC)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc2)cc1S(=O)(=O)C(F)(F)Cl.

What is the InChIKey of N-[3-[chloro(difluoro)methyl]sulfonyl-4-[[(2R)-4-(diethylamino)-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide?

The InChIKey is DPBQJRPSGOUKPY-DIPNUNPCSA-N. The full InChI is InChI=1S/C45H49Cl2F2N5O5S3/c1-3-52(4-2)25-24-37(32-60-39-11-6-5-7-12-39)50-42-23-22-40(30-43(42)61(56,57)45(47,48)49)62(58,59)51-44(55)34-16-20-38(21-17-34)54-28-26-53(27-29-54)31-35-10-8-9-13-41(35)33-14-18-36(46)19-15-33/h5-23,30,37,50H,3-4,24-29,31-32H2,1-2H3,(H,51,55)/t37-/m1/s1.

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

N-[3-[chloro(difluoro)methyl]sulfonyl-4-[[(2R)-4-(diethylamino)-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide has a molecular weight of 945.02 g/mol, XLogP of 9.32, 19 rotatable bonds, 2 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-(diethylamino)-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide is sourced from PubChem (CID 87325893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).