3-nitro-2-[4-[4-[(2-phenylphenyl)methyl]piperazin-1-yl]benzoyl]-4-[[(2S)-1-phenylsulfanylpropan-2-yl]amino]benzenesulfonamide

C39H39N5O5S2 — CID 172756576

About 3-nitro-2-[4-[4-[(2-phenylphenyl)methyl]piperazin-1-yl]benzoyl]-4-[[(2S)-1-phenylsulfanylpropan-2-yl]amino]benzenesulfonamide

3-nitro-2-[4-[4-[(2-phenylphenyl)methyl]piperazin-1-yl]benzoyl]-4-[[(2S)-1-phenylsulfanylpropan-2-yl]amino]benzenesulfonamide (PubChem CID 172756576) has the molecular formula C39H39N5O5S2 and a molecular weight of 721.91 g/mol. Its IUPAC name is 3-nitro-2-[4-[4-[(2-phenylphenyl)methyl]piperazin-1-yl]benzoyl]-4-[[(2S)-1-phenylsulfanylpropan-2-yl]amino]benzenesulfonamide.

Molecular Properties

• Compound Name: 3-nitro-2-[4-[4-[(2-phenylphenyl)methyl]piperazin-1-yl]benzoyl]-4-[[(2S)-1-phenylsulfanylpropan-2-yl]amino]benzenesulfonamide
• PubChem CID: 172756576
• Molecular Formula: C39H39N5O5S2
• Molecular Weight: 721.91 g/mol
• Exact Mass: 721.24
• IUPAC Name: 3-nitro-2-[4-[4-[(2-phenylphenyl)methyl]piperazin-1-yl]benzoyl]-4-[[(2S)-1-phenylsulfanylpropan-2-yl]amino]benzenesulfonamide
• SMILES: C[C@@H](CSc1ccccc1)Nc1ccc(S(N)(=O)=O)c(C(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccccc4)CC3)cc2)c1[N+](=O)[O-]
• InChI: InChI=1S/C39H39N5O5S2/c1-28(27-50-33-13-6-3-7-14-33)41-35-20-21-36(51(40,48)49)37(38(35)44(46)47)39(45)30-16-18-32(19-17-30)43-24-22-42(23-25-43)26-31-12-8-9-15-34(31)29-10-4-2-5-11-29/h2-21,28,41H,22-27H2,1H3,(H2,40,48,49)/t28-/m0/s1
• InChIKey: LCKAMXRSJOQART-NDEPHWFRSA-N
• XLogP: 7.06
• TPSA: 138.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.91
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-nitro-2-[4-[4-[(2-phenylphenyl)methyl]piperazin-1-yl]benzoyl]-4-[[(2S)-1-phenylsulfanylpropan-2-yl]amino]benzenesulfonamide?

The IUPAC name of 3-nitro-2-[4-[4-[(2-phenylphenyl)methyl]piperazin-1-yl]benzoyl]-4-[[(2S)-1-phenylsulfanylpropan-2-yl]amino]benzenesulfonamide (CID 172756576) is 3-nitro-2-[4-[4-[(2-phenylphenyl)methyl]piperazin-1-yl]benzoyl]-4-[[(2S)-1-phenylsulfanylpropan-2-yl]amino]benzenesulfonamide.

What is the SMILES notation for 3-nitro-2-[4-[4-[(2-phenylphenyl)methyl]piperazin-1-yl]benzoyl]-4-[[(2S)-1-phenylsulfanylpropan-2-yl]amino]benzenesulfonamide?

The canonical SMILES for 3-nitro-2-[4-[4-[(2-phenylphenyl)methyl]piperazin-1-yl]benzoyl]-4-[[(2S)-1-phenylsulfanylpropan-2-yl]amino]benzenesulfonamide is C[C@@H](CSc1ccccc1)Nc1ccc(S(N)(=O)=O)c(C(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccccc4)CC3)cc2)c1[N+](=O)[O-].

What is the InChIKey of 3-nitro-2-[4-[4-[(2-phenylphenyl)methyl]piperazin-1-yl]benzoyl]-4-[[(2S)-1-phenylsulfanylpropan-2-yl]amino]benzenesulfonamide?

The InChIKey is LCKAMXRSJOQART-NDEPHWFRSA-N. The full InChI is InChI=1S/C39H39N5O5S2/c1-28(27-50-33-13-6-3-7-14-33)41-35-20-21-36(51(40,48)49)37(38(35)44(46)47)39(45)30-16-18-32(19-17-30)43-24-22-42(23-25-43)26-31-12-8-9-15-34(31)29-10-4-2-5-11-29/h2-21,28,41H,22-27H2,1H3,(H2,40,48,49)/t28-/m0/s1.

What are the key properties of 3-nitro-2-[4-[4-[(2-phenylphenyl)methyl]piperazin-1-yl]benzoyl]-4-[[(2S)-1-phenylsulfanylpropan-2-yl]amino]benzenesulfonamide?

3-nitro-2-[4-[4-[(2-phenylphenyl)methyl]piperazin-1-yl]benzoyl]-4-[[(2S)-1-phenylsulfanylpropan-2-yl]amino]benzenesulfonamide has a molecular weight of 721.91 g/mol, XLogP of 7.06, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-nitro-2-[4-[4-[(2-phenylphenyl)methyl]piperazin-1-yl]benzoyl]-4-[[(2S)-1-phenylsulfanylpropan-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 172756576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).