1-(2-bromo-4-methoxyphenyl)sulfonyl-3-(chloromethyl)indole;piperazine

C20H23BrClN3O3S — CID 159695313

IUPAC1-(2-bromo-4-methoxyphenyl)sulfonyl-3-(chloromethyl)indole;piperazine
SMILESC1CNCCN1.COc1ccc(S(=O)(=O)n2cc(CCl)c3ccccc32)c(Br)c1
InChIInChI=1S/C16H13BrClNO3S.C4H10N2/c1-22-12-6-7-16(14(17)8-12)23(20,21)19-10-11(9-18)13-4-2-3-5-15(13)19;1-2-6-4-3-5-1/h2-8,10H,9H2,1H3;5-6H,1-4H2
InChIKeyMWXXEJXSPUUSFF-UHFFFAOYSA-N
MW500.85 g/mol
LogP3.57
Rot. Bonds4

About 1-(2-bromo-4-methoxyphenyl)sulfonyl-3-(chloromethyl)indole;piperazine

1-(2-bromo-4-methoxyphenyl)sulfonyl-3-(chloromethyl)indole;piperazine (PubChem CID 159695313) has the molecular formula C20H23BrClN3O3S and a molecular weight of 500.85 g/mol. Its IUPAC name is 1-(2-bromo-4-methoxyphenyl)sulfonyl-3-(chloromethyl)indole;piperazine.

Molecular Properties

Compound Name1-(2-bromo-4-methoxyphenyl)sulfonyl-3-(chloromethyl)indole;piperazine
PubChem CID159695313
Molecular FormulaC20H23BrClN3O3S
Molecular Weight500.85 g/mol
Exact Mass499.03
IUPAC Name1-(2-bromo-4-methoxyphenyl)sulfonyl-3-(chloromethyl)indole;piperazine
SMILESC1CNCCN1.COc1ccc(S(=O)(=O)n2cc(CCl)c3ccccc32)c(Br)c1
InChIInChI=1S/C16H13BrClNO3S.C4H10N2/c1-22-12-6-7-16(14(17)8-12)23(20,21)19-10-11(9-18)13-4-2-3-5-15(13)19;1-2-6-4-3-5-1/h2-8,10H,9H2,1H3;5-6H,1-4H2
InChIKeyMWXXEJXSPUUSFF-UHFFFAOYSA-N
XLogP3.57
TPSA72.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.85
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-methoxyphenyl)sulfonyl-3-(chloromethyl)indole;piperazine?
The IUPAC name of 1-(2-bromo-4-methoxyphenyl)sulfonyl-3-(chloromethyl)indole;piperazine (CID 159695313) is 1-(2-bromo-4-methoxyphenyl)sulfonyl-3-(chloromethyl)indole;piperazine.
What is the SMILES notation for 1-(2-bromo-4-methoxyphenyl)sulfonyl-3-(chloromethyl)indole;piperazine?
The canonical SMILES for 1-(2-bromo-4-methoxyphenyl)sulfonyl-3-(chloromethyl)indole;piperazine is C1CNCCN1.COc1ccc(S(=O)(=O)n2cc(CCl)c3ccccc32)c(Br)c1.
What is the InChIKey of 1-(2-bromo-4-methoxyphenyl)sulfonyl-3-(chloromethyl)indole;piperazine?
The InChIKey is MWXXEJXSPUUSFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrClNO3S.C4H10N2/c1-22-12-6-7-16(14(17)8-12)23(20,21)19-10-11(9-18)13-4-2-3-5-15(13)19;1-2-6-4-3-5-1/h2-8,10H,9H2,1H3;5-6H,1-4H2.
What are the key properties of 1-(2-bromo-4-methoxyphenyl)sulfonyl-3-(chloromethyl)indole;piperazine?
1-(2-bromo-4-methoxyphenyl)sulfonyl-3-(chloromethyl)indole;piperazine has a molecular weight of 500.85 g/mol, XLogP of 3.57, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-methoxyphenyl)sulfonyl-3-(chloromethyl)indole;piperazine is sourced from PubChem (CID 159695313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).