1-(3-bromo-5-chloro-2-methoxyphenyl)sulfonyl-4-methylpiperazine

C12H16BrClN2O3S — CID 31673105

IUPAC1-(3-bromo-5-chloro-2-methoxyphenyl)sulfonyl-4-methylpiperazine
SMILESCOc1c(Br)cc(Cl)cc1S(=O)(=O)N1CCN(C)CC1
InChIInChI=1S/C12H16BrClN2O3S/c1-15-3-5-16(6-4-15)20(17,18)11-8-9(14)7-10(13)12(11)19-2/h7-8H,3-6H2,1-2H3
InChIKeyHGNBALXAPOWWEX-UHFFFAOYSA-N
MW383.70 g/mol
LogP2.05
Rot. Bonds3

About 1-(3-bromo-5-chloro-2-methoxyphenyl)sulfonyl-4-methylpiperazine

1-(3-bromo-5-chloro-2-methoxyphenyl)sulfonyl-4-methylpiperazine (PubChem CID 31673105) has the molecular formula C12H16BrClN2O3S and a molecular weight of 383.70 g/mol. Its IUPAC name is 1-(3-bromo-5-chloro-2-methoxyphenyl)sulfonyl-4-methylpiperazine.

Molecular Properties

Compound Name1-(3-bromo-5-chloro-2-methoxyphenyl)sulfonyl-4-methylpiperazine
PubChem CID31673105
Molecular FormulaC12H16BrClN2O3S
Molecular Weight383.70 g/mol
Exact Mass381.98
IUPAC Name1-(3-bromo-5-chloro-2-methoxyphenyl)sulfonyl-4-methylpiperazine
SMILESCOc1c(Br)cc(Cl)cc1S(=O)(=O)N1CCN(C)CC1
InChIInChI=1S/C12H16BrClN2O3S/c1-15-3-5-16(6-4-15)20(17,18)11-8-9(14)7-10(13)12(11)19-2/h7-8H,3-6H2,1-2H3
InChIKeyHGNBALXAPOWWEX-UHFFFAOYSA-N
XLogP2.05
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.70
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-5-chloro-2-methoxyphenyl)sulfonyl-4-methylpiperazine?
The IUPAC name of 1-(3-bromo-5-chloro-2-methoxyphenyl)sulfonyl-4-methylpiperazine (CID 31673105) is 1-(3-bromo-5-chloro-2-methoxyphenyl)sulfonyl-4-methylpiperazine.
What is the SMILES notation for 1-(3-bromo-5-chloro-2-methoxyphenyl)sulfonyl-4-methylpiperazine?
The canonical SMILES for 1-(3-bromo-5-chloro-2-methoxyphenyl)sulfonyl-4-methylpiperazine is COc1c(Br)cc(Cl)cc1S(=O)(=O)N1CCN(C)CC1.
What is the InChIKey of 1-(3-bromo-5-chloro-2-methoxyphenyl)sulfonyl-4-methylpiperazine?
The InChIKey is HGNBALXAPOWWEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrClN2O3S/c1-15-3-5-16(6-4-15)20(17,18)11-8-9(14)7-10(13)12(11)19-2/h7-8H,3-6H2,1-2H3.
What are the key properties of 1-(3-bromo-5-chloro-2-methoxyphenyl)sulfonyl-4-methylpiperazine?
1-(3-bromo-5-chloro-2-methoxyphenyl)sulfonyl-4-methylpiperazine has a molecular weight of 383.70 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-5-chloro-2-methoxyphenyl)sulfonyl-4-methylpiperazine is sourced from PubChem (CID 31673105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).