5-[[4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]benzenesulfonyl fluoride

C42H45ClFN5O5S3 — CID 131976395

About 5-[[4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]benzenesulfonyl fluoride

5-[[4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]benzenesulfonyl fluoride (PubChem CID 131976395) has the molecular formula C42H45ClFN5O5S3 and a molecular weight of 850.50 g/mol. Its IUPAC name is 5-[[4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]benzenesulfonyl fluoride.

Molecular Properties

• Compound Name: 5-[[4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]benzenesulfonyl fluoride
• PubChem CID: 131976395
• Molecular Formula: C42H45ClFN5O5S3
• Molecular Weight: 850.50 g/mol
• Exact Mass: 849.23
• IUPAC Name: 5-[[4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]benzenesulfonyl fluoride
• SMILES: CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc2)cc1S(=O)(=O)F
• InChI: InChI=1S/C42H45ClFN5O5S3/c1-47(2)23-22-35(30-55-37-9-4-3-5-10-37)45-40-21-20-38(28-41(40)56(44,51)52)57(53,54)46-42(50)32-14-18-36(19-15-32)49-26-24-48(25-27-49)29-33-8-6-7-11-39(33)31-12-16-34(43)17-13-31/h3-21,28,35,45H,22-27,29-30H2,1-2H3,(H,46,50)/t35-/m1/s1
• InChIKey: GZHPQXQWMFEUAD-PGUFJCEWSA-N
• XLogP: 7.63
• TPSA: 119.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	850.50
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]benzenesulfonyl fluoride?

The IUPAC name of 5-[[4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]benzenesulfonyl fluoride (CID 131976395) is 5-[[4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]benzenesulfonyl fluoride.

What is the SMILES notation for 5-[[4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]benzenesulfonyl fluoride?

The canonical SMILES for 5-[[4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]benzenesulfonyl fluoride is CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc2)cc1S(=O)(=O)F.

What is the InChIKey of 5-[[4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]benzenesulfonyl fluoride?

The InChIKey is GZHPQXQWMFEUAD-PGUFJCEWSA-N. The full InChI is InChI=1S/C42H45ClFN5O5S3/c1-47(2)23-22-35(30-55-37-9-4-3-5-10-37)45-40-21-20-38(28-41(40)56(44,51)52)57(53,54)46-42(50)32-14-18-36(19-15-32)49-26-24-48(25-27-49)29-33-8-6-7-11-39(33)31-12-16-34(43)17-13-31/h3-21,28,35,45H,22-27,29-30H2,1-2H3,(H,46,50)/t35-/m1/s1.

What are the key properties of 5-[[4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]benzenesulfonyl fluoride?

5-[[4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]benzenesulfonyl fluoride has a molecular weight of 850.50 g/mol, XLogP of 7.63, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]benzenesulfonyl fluoride is sourced from PubChem (CID 131976395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).