N-[[(2S)-6-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]-N-[(2-methylpropan-2-yl)oxy]formamide

C31H36ClN3O5S — CID 87955279

About N-[[(2S)-6-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]-N-[(2-methylpropan-2-yl)oxy]formamide

N-[[(2S)-6-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]-N-[(2-methylpropan-2-yl)oxy]formamide (PubChem CID 87955279) has the molecular formula C31H36ClN3O5S and a molecular weight of 598.17 g/mol. Its IUPAC name is N-[[(2S)-6-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]-N-[(2-methylpropan-2-yl)oxy]formamide.

Molecular Properties

• Compound Name: N-[[(2S)-6-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]-N-[(2-methylpropan-2-yl)oxy]formamide
• PubChem CID: 87955279
• Molecular Formula: C31H36ClN3O5S
• Molecular Weight: 598.17 g/mol
• Exact Mass: 597.21
• IUPAC Name: N-[[(2S)-6-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]-N-[(2-methylpropan-2-yl)oxy]formamide
• SMILES: CC(C)(C)ON(C=O)C[C@H]1CCc2cc(C(=O)N3CCN(S(=O)(=O)c4ccc5cc(Cl)ccc5c4)CC3)ccc2C1
• InChI: InChI=1S/C31H36ClN3O5S/c1-31(2,3)40-34(21-36)20-22-4-5-24-17-27(7-6-23(24)16-22)30(37)33-12-14-35(15-13-33)41(38,39)29-11-9-25-18-28(32)10-8-26(25)19-29/h6-11,17-19,21-22H,4-5,12-16,20H2,1-3H3/t22-/m0/s1
• InChIKey: YQGDBKDSYNRBAX-QFIPXVFZSA-N
• XLogP: 4.93
• TPSA: 87.23 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.17
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-6-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]-N-[(2-methylpropan-2-yl)oxy]formamide?

The IUPAC name of N-[[(2S)-6-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]-N-[(2-methylpropan-2-yl)oxy]formamide (CID 87955279) is N-[[(2S)-6-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]-N-[(2-methylpropan-2-yl)oxy]formamide.

What is the SMILES notation for N-[[(2S)-6-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]-N-[(2-methylpropan-2-yl)oxy]formamide?

The canonical SMILES for N-[[(2S)-6-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]-N-[(2-methylpropan-2-yl)oxy]formamide is CC(C)(C)ON(C=O)C[C@H]1CCc2cc(C(=O)N3CCN(S(=O)(=O)c4ccc5cc(Cl)ccc5c4)CC3)ccc2C1.

What is the InChIKey of N-[[(2S)-6-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]-N-[(2-methylpropan-2-yl)oxy]formamide?

The InChIKey is YQGDBKDSYNRBAX-QFIPXVFZSA-N. The full InChI is InChI=1S/C31H36ClN3O5S/c1-31(2,3)40-34(21-36)20-22-4-5-24-17-27(7-6-23(24)16-22)30(37)33-12-14-35(15-13-33)41(38,39)29-11-9-25-18-28(32)10-8-26(25)19-29/h6-11,17-19,21-22H,4-5,12-16,20H2,1-3H3/t22-/m0/s1.

What are the key properties of N-[[(2S)-6-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]-N-[(2-methylpropan-2-yl)oxy]formamide?

N-[[(2S)-6-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]-N-[(2-methylpropan-2-yl)oxy]formamide has a molecular weight of 598.17 g/mol, XLogP of 4.93, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2S)-6-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]-N-[(2-methylpropan-2-yl)oxy]formamide is sourced from PubChem (CID 87955279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).