N-[4-[[(2R)-6-amino-1-phenylsulfanylhexan-2-yl]amino]-3-methylphenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide

C43H48ClN5O3S2 — CID 131976237

About N-[4-[[(2R)-6-amino-1-phenylsulfanylhexan-2-yl]amino]-3-methylphenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide

N-[4-[[(2R)-6-amino-1-phenylsulfanylhexan-2-yl]amino]-3-methylphenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide (PubChem CID 131976237) has the molecular formula C43H48ClN5O3S2 and a molecular weight of 782.48 g/mol. Its IUPAC name is N-[4-[[(2R)-6-amino-1-phenylsulfanylhexan-2-yl]amino]-3-methylphenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide.

Molecular Properties

• Compound Name: N-[4-[[(2R)-6-amino-1-phenylsulfanylhexan-2-yl]amino]-3-methylphenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide
• PubChem CID: 131976237
• Molecular Formula: C43H48ClN5O3S2
• Molecular Weight: 782.48 g/mol
• Exact Mass: 781.29
• IUPAC Name: N-[4-[[(2R)-6-amino-1-phenylsulfanylhexan-2-yl]amino]-3-methylphenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide
• SMILES: Cc1cc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc2)ccc1N[C@H](CCCCN)CSc1ccccc1
• InChI: InChI=1S/C43H48ClN5O3S2/c1-32-29-40(22-23-42(32)46-37(10-7-8-24-45)31-53-39-11-3-2-4-12-39)54(51,52)47-43(50)34-16-20-38(21-17-34)49-27-25-48(26-28-49)30-35-9-5-6-13-41(35)33-14-18-36(44)19-15-33/h2-6,9,11-23,29,37,46H,7-8,10,24-28,30-31,45H2,1H3,(H,47,50)/t37-/m1/s1
• InChIKey: XLNLOGKUUXNXHG-DIPNUNPCSA-N
• XLogP: 8.46
• TPSA: 107.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.48
LogP ≤ 5	8.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(2R)-6-amino-1-phenylsulfanylhexan-2-yl]amino]-3-methylphenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide?

The IUPAC name of N-[4-[[(2R)-6-amino-1-phenylsulfanylhexan-2-yl]amino]-3-methylphenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide (CID 131976237) is N-[4-[[(2R)-6-amino-1-phenylsulfanylhexan-2-yl]amino]-3-methylphenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide.

What is the SMILES notation for N-[4-[[(2R)-6-amino-1-phenylsulfanylhexan-2-yl]amino]-3-methylphenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide?

The canonical SMILES for N-[4-[[(2R)-6-amino-1-phenylsulfanylhexan-2-yl]amino]-3-methylphenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide is Cc1cc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc2)ccc1N[C@H](CCCCN)CSc1ccccc1.

What is the InChIKey of N-[4-[[(2R)-6-amino-1-phenylsulfanylhexan-2-yl]amino]-3-methylphenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide?

The InChIKey is XLNLOGKUUXNXHG-DIPNUNPCSA-N. The full InChI is InChI=1S/C43H48ClN5O3S2/c1-32-29-40(22-23-42(32)46-37(10-7-8-24-45)31-53-39-11-3-2-4-12-39)54(51,52)47-43(50)34-16-20-38(21-17-34)49-27-25-48(26-28-49)30-35-9-5-6-13-41(35)33-14-18-36(44)19-15-33/h2-6,9,11-23,29,37,46H,7-8,10,24-28,30-31,45H2,1H3,(H,47,50)/t37-/m1/s1.

What are the key properties of N-[4-[[(2R)-6-amino-1-phenylsulfanylhexan-2-yl]amino]-3-methylphenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide?

N-[4-[[(2R)-6-amino-1-phenylsulfanylhexan-2-yl]amino]-3-methylphenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide has a molecular weight of 782.48 g/mol, XLogP of 8.46, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[(2R)-6-amino-1-phenylsulfanylhexan-2-yl]amino]-3-methylphenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide is sourced from PubChem (CID 131976237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).