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

C48H55N5O6S2 — CID 172832634

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

4-[(2-methyl-1-phenylsulfanylpropan-2-yl)amino]-3-nitro-2-[4-[4-[(2-phenylphenyl)methyl]-4-(2-piperidin-1-ylethoxy)piperidin-1-yl]benzoyl]benzenesulfonamide (PubChem CID 172832634) has the molecular formula C48H55N5O6S2 and a molecular weight of 862.13 g/mol. Its IUPAC name is 4-[(2-methyl-1-phenylsulfanylpropan-2-yl)amino]-3-nitro-2-[4-[4-[(2-phenylphenyl)methyl]-4-(2-piperidin-1-ylethoxy)piperidin-1-yl]benzoyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[(2-methyl-1-phenylsulfanylpropan-2-yl)amino]-3-nitro-2-[4-[4-[(2-phenylphenyl)methyl]-4-(2-piperidin-1-ylethoxy)piperidin-1-yl]benzoyl]benzenesulfonamide
• PubChem CID: 172832634
• Molecular Formula: C48H55N5O6S2
• Molecular Weight: 862.13 g/mol
• Exact Mass: 861.36
• IUPAC Name: 4-[(2-methyl-1-phenylsulfanylpropan-2-yl)amino]-3-nitro-2-[4-[4-[(2-phenylphenyl)methyl]-4-(2-piperidin-1-ylethoxy)piperidin-1-yl]benzoyl]benzenesulfonamide
• SMILES: CC(C)(CSc1ccccc1)Nc1ccc(S(N)(=O)=O)c(C(=O)c2ccc(N3CCC(Cc4ccccc4-c4ccccc4)(OCCN4CCCCC4)CC3)cc2)c1[N+](=O)[O-]
• InChI: InChI=1S/C48H55N5O6S2/c1-47(2,35-60-40-17-8-4-9-18-40)50-42-24-25-43(61(49,57)58)44(45(42)53(55)56)46(54)37-20-22-39(23-21-37)52-30-26-48(27-31-52,59-33-32-51-28-12-5-13-29-51)34-38-16-10-11-19-41(38)36-14-6-3-7-15-36/h3-4,6-11,14-25,50H,5,12-13,26-35H2,1-2H3,(H2,49,57,58)
• InChIKey: VSHJWWJISZGKBP-UHFFFAOYSA-N
• XLogP: 9.21
• TPSA: 148.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	862.13
LogP ≤ 5	9.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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 4-[(2-methyl-1-phenylsulfanylpropan-2-yl)amino]-3-nitro-2-[4-[4-[(2-phenylphenyl)methyl]-4-(2-piperidin-1-ylethoxy)piperidin-1-yl]benzoyl]benzenesulfonamide?

The IUPAC name of 4-[(2-methyl-1-phenylsulfanylpropan-2-yl)amino]-3-nitro-2-[4-[4-[(2-phenylphenyl)methyl]-4-(2-piperidin-1-ylethoxy)piperidin-1-yl]benzoyl]benzenesulfonamide (CID 172832634) is 4-[(2-methyl-1-phenylsulfanylpropan-2-yl)amino]-3-nitro-2-[4-[4-[(2-phenylphenyl)methyl]-4-(2-piperidin-1-ylethoxy)piperidin-1-yl]benzoyl]benzenesulfonamide.

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

The canonical SMILES for 4-[(2-methyl-1-phenylsulfanylpropan-2-yl)amino]-3-nitro-2-[4-[4-[(2-phenylphenyl)methyl]-4-(2-piperidin-1-ylethoxy)piperidin-1-yl]benzoyl]benzenesulfonamide is CC(C)(CSc1ccccc1)Nc1ccc(S(N)(=O)=O)c(C(=O)c2ccc(N3CCC(Cc4ccccc4-c4ccccc4)(OCCN4CCCCC4)CC3)cc2)c1[N+](=O)[O-].

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

The InChIKey is VSHJWWJISZGKBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H55N5O6S2/c1-47(2,35-60-40-17-8-4-9-18-40)50-42-24-25-43(61(49,57)58)44(45(42)53(55)56)46(54)37-20-22-39(23-21-37)52-30-26-48(27-31-52,59-33-32-51-28-12-5-13-29-51)34-38-16-10-11-19-41(38)36-14-6-3-7-15-36/h3-4,6-11,14-25,50H,5,12-13,26-35H2,1-2H3,(H2,49,57,58).

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

4-[(2-methyl-1-phenylsulfanylpropan-2-yl)amino]-3-nitro-2-[4-[4-[(2-phenylphenyl)methyl]-4-(2-piperidin-1-ylethoxy)piperidin-1-yl]benzoyl]benzenesulfonamide has a molecular weight of 862.13 g/mol, XLogP of 9.21, 17 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2-methyl-1-phenylsulfanylpropan-2-yl)amino]-3-nitro-2-[4-[4-[(2-phenylphenyl)methyl]-4-(2-piperidin-1-ylethoxy)piperidin-1-yl]benzoyl]benzenesulfonamide is sourced from PubChem (CID 172832634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).