4-bromo-5-[[5-chloro-3-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridinyl]oxy]-1-(cyclopropylmethyl)benzotriazole;2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-5-chloropyridine-3-carbaldehyde;1-methylsulfonylpiperazine

C42H48Br2Cl2N12O7S2 — CID 159500876

About 4-bromo-5-[[5-chloro-3-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridinyl]oxy]-1-(cyclopropylmethyl)benzotriazole;2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-5-chloropyridine-3-carbaldehyde;1-methylsulfonylpiperazine

4-bromo-5-[[5-chloro-3-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridinyl]oxy]-1-(cyclopropylmethyl)benzotriazole;2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-5-chloropyridine-3-carbaldehyde;1-methylsulfonylpiperazine (PubChem CID 159500876) has the molecular formula C42H48Br2Cl2N12O7S2 and a molecular weight of 1127.77 g/mol. Its IUPAC name is 4-bromo-5-[[5-chloro-3-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridinyl]oxy]-1-(cyclopropylmethyl)benzotriazole;2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-5-chloropyridine-3-carbaldehyde;1-methylsulfonylpiperazine.

Molecular Properties

• Compound Name: 4-bromo-5-[[5-chloro-3-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridinyl]oxy]-1-(cyclopropylmethyl)benzotriazole;2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-5-chloropyridine-3-carbaldehyde;1-methylsulfonylpiperazine
• PubChem CID: 159500876
• Molecular Formula: C42H48Br2Cl2N12O7S2
• Molecular Weight: 1127.77 g/mol
• Exact Mass: 1124.10
• IUPAC Name: 4-bromo-5-[[5-chloro-3-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridinyl]oxy]-1-(cyclopropylmethyl)benzotriazole;2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-5-chloropyridine-3-carbaldehyde;1-methylsulfonylpiperazine
• SMILES: CS(=O)(=O)N1CCN(Cc2cc(Cl)cnc2Oc2ccc3c(nnn3CC3CC3)c2Br)CC1.CS(=O)(=O)N1CCNCC1.O=Cc1cc(Cl)cnc1Oc1ccc2c(nnn2CC2CC2)c1Br
• InChI: InChI=1S/C21H24BrClN6O3S.C16H12BrClN4O2.C5H12N2O2S/c1-33(30,31)28-8-6-27(7-9-28)13-15-10-16(23)11-24-21(15)32-18-5-4-17-20(19(18)22)25-26-29(17)12-14-2-3-14;17-14-13(24-16-10(8-23)5-11(18)6-19-16)4-3-12-15(14)20-21-22(12)7-9-1-2-9;1-10(8,9)7-4-2-6-3-5-7/h4-5,10-11,14H,2-3,6-9,12-13H2,1H3;3-6,8-9H,1-2,7H2;6H,2-5H2,1H3
• InChIKey: LZJIBOUVTVIVKF-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 212.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1127.77
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	1
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 4-bromo-5-[[5-chloro-3-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridinyl]oxy]-1-(cyclopropylmethyl)benzotriazole;2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-5-chloropyridine-3-carbaldehyde;1-methylsulfonylpiperazine?

The IUPAC name of 4-bromo-5-[[5-chloro-3-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridinyl]oxy]-1-(cyclopropylmethyl)benzotriazole;2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-5-chloropyridine-3-carbaldehyde;1-methylsulfonylpiperazine (CID 159500876) is 4-bromo-5-[[5-chloro-3-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridinyl]oxy]-1-(cyclopropylmethyl)benzotriazole;2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-5-chloropyridine-3-carbaldehyde;1-methylsulfonylpiperazine.

What is the SMILES notation for 4-bromo-5-[[5-chloro-3-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridinyl]oxy]-1-(cyclopropylmethyl)benzotriazole;2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-5-chloropyridine-3-carbaldehyde;1-methylsulfonylpiperazine?

The canonical SMILES for 4-bromo-5-[[5-chloro-3-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridinyl]oxy]-1-(cyclopropylmethyl)benzotriazole;2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-5-chloropyridine-3-carbaldehyde;1-methylsulfonylpiperazine is CS(=O)(=O)N1CCN(Cc2cc(Cl)cnc2Oc2ccc3c(nnn3CC3CC3)c2Br)CC1.CS(=O)(=O)N1CCNCC1.O=Cc1cc(Cl)cnc1Oc1ccc2c(nnn2CC2CC2)c1Br.

What is the InChIKey of 4-bromo-5-[[5-chloro-3-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridinyl]oxy]-1-(cyclopropylmethyl)benzotriazole;2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-5-chloropyridine-3-carbaldehyde;1-methylsulfonylpiperazine?

The InChIKey is LZJIBOUVTVIVKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrClN6O3S.C16H12BrClN4O2.C5H12N2O2S/c1-33(30,31)28-8-6-27(7-9-28)13-15-10-16(23)11-24-21(15)32-18-5-4-17-20(19(18)22)25-26-29(17)12-14-2-3-14;17-14-13(24-16-10(8-23)5-11(18)6-19-16)4-3-12-15(14)20-21-22(12)7-9-1-2-9;1-10(8,9)7-4-2-6-3-5-7/h4-5,10-11,14H,2-3,6-9,12-13H2,1H3;3-6,8-9H,1-2,7H2;6H,2-5H2,1H3.

What are the key properties of 4-bromo-5-[[5-chloro-3-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridinyl]oxy]-1-(cyclopropylmethyl)benzotriazole;2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-5-chloropyridine-3-carbaldehyde;1-methylsulfonylpiperazine?

4-bromo-5-[[5-chloro-3-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridinyl]oxy]-1-(cyclopropylmethyl)benzotriazole;2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-5-chloropyridine-3-carbaldehyde;1-methylsulfonylpiperazine has a molecular weight of 1127.77 g/mol, XLogP of 6.63, 13 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-5-[[5-chloro-3-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridinyl]oxy]-1-(cyclopropylmethyl)benzotriazole;2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-5-chloropyridine-3-carbaldehyde;1-methylsulfonylpiperazine is sourced from PubChem (CID 159500876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).