1-(2-bromo-4,5-dimethoxyphenyl)sulfonyl-4-methylpiperazine

C13H19BrN2O4S — CID 1184066

IUPAC1-(2-bromo-4,5-dimethoxyphenyl)sulfonyl-4-methylpiperazine
SMILESCOc1cc(Br)c(S(=O)(=O)N2CCN(C)CC2)cc1OC
InChIInChI=1S/C13H19BrN2O4S/c1-15-4-6-16(7-5-15)21(17,18)13-9-12(20-3)11(19-2)8-10(13)14/h8-9H,4-7H2,1-3H3
InChIKeyOULYVUBZEAYAEI-UHFFFAOYSA-N
MW379.28 g/mol
LogP1.40
Rot. Bonds4

About 1-(2-bromo-4,5-dimethoxyphenyl)sulfonyl-4-methylpiperazine

1-(2-bromo-4,5-dimethoxyphenyl)sulfonyl-4-methylpiperazine (PubChem CID 1184066) has the molecular formula C13H19BrN2O4S and a molecular weight of 379.28 g/mol. Its IUPAC name is 1-(2-bromo-4,5-dimethoxyphenyl)sulfonyl-4-methylpiperazine.

Molecular Properties

Compound Name1-(2-bromo-4,5-dimethoxyphenyl)sulfonyl-4-methylpiperazine
PubChem CID1184066
Molecular FormulaC13H19BrN2O4S
Molecular Weight379.28 g/mol
Exact Mass378.02
IUPAC Name1-(2-bromo-4,5-dimethoxyphenyl)sulfonyl-4-methylpiperazine
SMILESCOc1cc(Br)c(S(=O)(=O)N2CCN(C)CC2)cc1OC
InChIInChI=1S/C13H19BrN2O4S/c1-15-4-6-16(7-5-15)21(17,18)13-9-12(20-3)11(19-2)8-10(13)14/h8-9H,4-7H2,1-3H3
InChIKeyOULYVUBZEAYAEI-UHFFFAOYSA-N
XLogP1.40
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.28
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4,5-dimethoxyphenyl)sulfonyl-4-methylpiperazine?
The IUPAC name of 1-(2-bromo-4,5-dimethoxyphenyl)sulfonyl-4-methylpiperazine (CID 1184066) is 1-(2-bromo-4,5-dimethoxyphenyl)sulfonyl-4-methylpiperazine.
What is the SMILES notation for 1-(2-bromo-4,5-dimethoxyphenyl)sulfonyl-4-methylpiperazine?
The canonical SMILES for 1-(2-bromo-4,5-dimethoxyphenyl)sulfonyl-4-methylpiperazine is COc1cc(Br)c(S(=O)(=O)N2CCN(C)CC2)cc1OC.
What is the InChIKey of 1-(2-bromo-4,5-dimethoxyphenyl)sulfonyl-4-methylpiperazine?
The InChIKey is OULYVUBZEAYAEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O4S/c1-15-4-6-16(7-5-15)21(17,18)13-9-12(20-3)11(19-2)8-10(13)14/h8-9H,4-7H2,1-3H3.
What are the key properties of 1-(2-bromo-4,5-dimethoxyphenyl)sulfonyl-4-methylpiperazine?
1-(2-bromo-4,5-dimethoxyphenyl)sulfonyl-4-methylpiperazine has a molecular weight of 379.28 g/mol, XLogP of 1.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4,5-dimethoxyphenyl)sulfonyl-4-methylpiperazine is sourced from PubChem (CID 1184066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).