4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-4-oxo-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylbenzamide

C45H48ClN5O6S3 — CID 131975564

About 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-4-oxo-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylbenzamide

4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-4-oxo-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylbenzamide (PubChem CID 131975564) has the molecular formula C45H48ClN5O6S3 and a molecular weight of 886.56 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-4-oxo-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylbenzamide.

Molecular Properties

• Compound Name: 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-4-oxo-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylbenzamide
• PubChem CID: 131975564
• Molecular Formula: C45H48ClN5O6S3
• Molecular Weight: 886.56 g/mol
• Exact Mass: 885.25
• IUPAC Name: 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-4-oxo-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylbenzamide
• SMILES: Cc1cc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc2)ccc1N[C@@H](CSc1ccccc1)CC(=O)N1CCS(=O)(=O)CC1
• InChI: InChI=1S/C45H48ClN5O6S3/c1-33-29-41(19-20-43(33)47-38(32-58-40-8-3-2-4-9-40)30-44(52)51-25-27-59(54,55)28-26-51)60(56,57)48-45(53)35-13-17-39(18-14-35)50-23-21-49(22-24-50)31-36-7-5-6-10-42(36)34-11-15-37(46)16-12-34/h2-20,29,38,47H,21-28,30-32H2,1H3,(H,48,53)/t38-/m1/s1
• InChIKey: FDSMFXRUHRCHSJ-KXQOOQHDSA-N
• XLogP: 6.98
• TPSA: 136.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	886.56
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-4-oxo-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylbenzamide?

The IUPAC name of 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-4-oxo-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylbenzamide (CID 131975564) is 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-4-oxo-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylbenzamide.

What is the SMILES notation for 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-4-oxo-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylbenzamide?

The canonical SMILES for 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-4-oxo-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylbenzamide is Cc1cc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc2)ccc1N[C@@H](CSc1ccccc1)CC(=O)N1CCS(=O)(=O)CC1.

What is the InChIKey of 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-4-oxo-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylbenzamide?

The InChIKey is FDSMFXRUHRCHSJ-KXQOOQHDSA-N. The full InChI is InChI=1S/C45H48ClN5O6S3/c1-33-29-41(19-20-43(33)47-38(32-58-40-8-3-2-4-9-40)30-44(52)51-25-27-59(54,55)28-26-51)60(56,57)48-45(53)35-13-17-39(18-14-35)50-23-21-49(22-24-50)31-36-7-5-6-10-42(36)34-11-15-37(46)16-12-34/h2-20,29,38,47H,21-28,30-32H2,1H3,(H,48,53)/t38-/m1/s1.

What are the key properties of 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-4-oxo-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylbenzamide?

4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-4-oxo-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylbenzamide has a molecular weight of 886.56 g/mol, XLogP of 6.98, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-4-oxo-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylbenzamide is sourced from PubChem (CID 131975564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).