6-bromo-2-hydroxynaphthalene-1-carbaldehyde;tert-butyl 4-methylsulfonylpiperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-hydroxy-6-(4-methylsulfonylpiperazin-1-yl)naphthalene-1-carbaldehyde;1-methylsulfonylpiperazine

C51H75BrN8O14S3 — CID 159736039

About 6-bromo-2-hydroxynaphthalene-1-carbaldehyde;tert-butyl 4-methylsulfonylpiperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-hydroxy-6-(4-methylsulfonylpiperazin-1-yl)naphthalene-1-carbaldehyde;1-methylsulfonylpiperazine

6-bromo-2-hydroxynaphthalene-1-carbaldehyde;tert-butyl 4-methylsulfonylpiperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-hydroxy-6-(4-methylsulfonylpiperazin-1-yl)naphthalene-1-carbaldehyde;1-methylsulfonylpiperazine (PubChem CID 159736039) has the molecular formula C51H75BrN8O14S3 and a molecular weight of 1200.31 g/mol. Its IUPAC name is 6-bromo-2-hydroxynaphthalene-1-carbaldehyde;tert-butyl 4-methylsulfonylpiperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-hydroxy-6-(4-methylsulfonylpiperazin-1-yl)naphthalene-1-carbaldehyde;1-methylsulfonylpiperazine.

Molecular Properties

• Compound Name: 6-bromo-2-hydroxynaphthalene-1-carbaldehyde;tert-butyl 4-methylsulfonylpiperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-hydroxy-6-(4-methylsulfonylpiperazin-1-yl)naphthalene-1-carbaldehyde;1-methylsulfonylpiperazine
• PubChem CID: 159736039
• Molecular Formula: C51H75BrN8O14S3
• Molecular Weight: 1200.31 g/mol
• Exact Mass: 1198.37
• IUPAC Name: 6-bromo-2-hydroxynaphthalene-1-carbaldehyde;tert-butyl 4-methylsulfonylpiperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-hydroxy-6-(4-methylsulfonylpiperazin-1-yl)naphthalene-1-carbaldehyde;1-methylsulfonylpiperazine
• SMILES: CC(C)(C)OC(=O)N1CCN(S(C)(=O)=O)CC1.CC(C)(C)OC(=O)N1CCNCC1.CS(=O)(=O)N1CCN(c2ccc3c(C=O)c(O)ccc3c2)CC1.CS(=O)(=O)N1CCNCC1.O=Cc1c(O)ccc2cc(Br)ccc12
• InChI: InChI=1S/C16H18N2O4S.C11H7BrO2.C10H20N2O4S.C9H18N2O2.C5H12N2O2S/c1-23(21,22)18-8-6-17(7-9-18)13-3-4-14-12(10-13)2-5-16(20)15(14)11-19;12-8-2-3-9-7(5-8)1-4-11(14)10(9)6-13;1-10(2,3)16-9(13)11-5-7-12(8-6-11)17(4,14)15;1-9(2,3)13-8(12)11-6-4-10-5-7-11;1-10(8,9)7-4-2-6-3-5-7/h2-5,10-11,20H,6-9H2,1H3;1-6,14H;5-8H2,1-4H3;10H,4-7H2,1-3H3;6H,2-5H2,1H3
• InChIKey: NBVWCQBKMUGQCM-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 273.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 6
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1200.31
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-hydroxynaphthalene-1-carbaldehyde;tert-butyl 4-methylsulfonylpiperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-hydroxy-6-(4-methylsulfonylpiperazin-1-yl)naphthalene-1-carbaldehyde;1-methylsulfonylpiperazine?

The IUPAC name of 6-bromo-2-hydroxynaphthalene-1-carbaldehyde;tert-butyl 4-methylsulfonylpiperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-hydroxy-6-(4-methylsulfonylpiperazin-1-yl)naphthalene-1-carbaldehyde;1-methylsulfonylpiperazine (CID 159736039) is 6-bromo-2-hydroxynaphthalene-1-carbaldehyde;tert-butyl 4-methylsulfonylpiperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-hydroxy-6-(4-methylsulfonylpiperazin-1-yl)naphthalene-1-carbaldehyde;1-methylsulfonylpiperazine.

What is the SMILES notation for 6-bromo-2-hydroxynaphthalene-1-carbaldehyde;tert-butyl 4-methylsulfonylpiperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-hydroxy-6-(4-methylsulfonylpiperazin-1-yl)naphthalene-1-carbaldehyde;1-methylsulfonylpiperazine?

The canonical SMILES for 6-bromo-2-hydroxynaphthalene-1-carbaldehyde;tert-butyl 4-methylsulfonylpiperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-hydroxy-6-(4-methylsulfonylpiperazin-1-yl)naphthalene-1-carbaldehyde;1-methylsulfonylpiperazine is CC(C)(C)OC(=O)N1CCN(S(C)(=O)=O)CC1.CC(C)(C)OC(=O)N1CCNCC1.CS(=O)(=O)N1CCN(c2ccc3c(C=O)c(O)ccc3c2)CC1.CS(=O)(=O)N1CCNCC1.O=Cc1c(O)ccc2cc(Br)ccc12.

What is the InChIKey of 6-bromo-2-hydroxynaphthalene-1-carbaldehyde;tert-butyl 4-methylsulfonylpiperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-hydroxy-6-(4-methylsulfonylpiperazin-1-yl)naphthalene-1-carbaldehyde;1-methylsulfonylpiperazine?

The InChIKey is NBVWCQBKMUGQCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4S.C11H7BrO2.C10H20N2O4S.C9H18N2O2.C5H12N2O2S/c1-23(21,22)18-8-6-17(7-9-18)13-3-4-14-12(10-13)2-5-16(20)15(14)11-19;12-8-2-3-9-7(5-8)1-4-11(14)10(9)6-13;1-10(2,3)16-9(13)11-5-7-12(8-6-11)17(4,14)15;1-9(2,3)13-8(12)11-6-4-10-5-7-11;1-10(8,9)7-4-2-6-3-5-7/h2-5,10-11,20H,6-9H2,1H3;1-6,14H;5-8H2,1-4H3;10H,4-7H2,1-3H3;6H,2-5H2,1H3.

What are the key properties of 6-bromo-2-hydroxynaphthalene-1-carbaldehyde;tert-butyl 4-methylsulfonylpiperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-hydroxy-6-(4-methylsulfonylpiperazin-1-yl)naphthalene-1-carbaldehyde;1-methylsulfonylpiperazine?

6-bromo-2-hydroxynaphthalene-1-carbaldehyde;tert-butyl 4-methylsulfonylpiperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-hydroxy-6-(4-methylsulfonylpiperazin-1-yl)naphthalene-1-carbaldehyde;1-methylsulfonylpiperazine has a molecular weight of 1200.31 g/mol, XLogP of 4.74, 6 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-2-hydroxynaphthalene-1-carbaldehyde;tert-butyl 4-methylsulfonylpiperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-hydroxy-6-(4-methylsulfonylpiperazin-1-yl)naphthalene-1-carbaldehyde;1-methylsulfonylpiperazine is sourced from PubChem (CID 159736039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).