N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]hexanamide

C31H40N4O4S — CID 98394961

About N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]hexanamide

N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]hexanamide (PubChem CID 98394961) has the molecular formula C31H40N4O4S and a molecular weight of 564.75 g/mol. Its IUPAC name is N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]hexanamide.

Molecular Properties

• Compound Name: N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]hexanamide
• PubChem CID: 98394961
• Molecular Formula: C31H40N4O4S
• Molecular Weight: 564.75 g/mol
• Exact Mass: 564.28
• IUPAC Name: N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]hexanamide
• SMILES: CCCCCC(=O)Nc1ccc(N2CCN(c3ccccc3OC)CC2)c(S(=O)(=O)N[C@H](C)c2ccccc2)c1
• InChI: InChI=1S/C31H40N4O4S/c1-4-5-7-16-31(36)32-26-17-18-28(30(23-26)40(37,38)33-24(2)25-12-8-6-9-13-25)35-21-19-34(20-22-35)27-14-10-11-15-29(27)39-3/h6,8-15,17-18,23-24,33H,4-5,7,16,19-22H2,1-3H3,(H,32,36)/t24-/m1/s1
• InChIKey: ZELRNTIIOKNTTP-XMMPIXPASA-N
• XLogP: 5.58
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.75
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]hexanamide?

The IUPAC name of N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]hexanamide (CID 98394961) is N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]hexanamide.

What is the SMILES notation for N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]hexanamide?

The canonical SMILES for N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]hexanamide is CCCCCC(=O)Nc1ccc(N2CCN(c3ccccc3OC)CC2)c(S(=O)(=O)N[C@H](C)c2ccccc2)c1.

What is the InChIKey of N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]hexanamide?

The InChIKey is ZELRNTIIOKNTTP-XMMPIXPASA-N. The full InChI is InChI=1S/C31H40N4O4S/c1-4-5-7-16-31(36)32-26-17-18-28(30(23-26)40(37,38)33-24(2)25-12-8-6-9-13-25)35-21-19-34(20-22-35)27-14-10-11-15-29(27)39-3/h6,8-15,17-18,23-24,33H,4-5,7,16,19-22H2,1-3H3,(H,32,36)/t24-/m1/s1.

What are the key properties of N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]hexanamide?

N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]hexanamide has a molecular weight of 564.75 g/mol, XLogP of 5.58, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]hexanamide is sourced from PubChem (CID 98394961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).