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

C13H19BrN2O4S — CID 660834

IUPAC1-(4-bromo-2,5-dimethoxyphenyl)sulfonyl-4-methylpiperazine
SMILESCOc1cc(S(=O)(=O)N2CCN(C)CC2)c(OC)cc1Br
InChIInChI=1S/C13H19BrN2O4S/c1-15-4-6-16(7-5-15)21(17,18)13-9-11(19-2)10(14)8-12(13)20-3/h8-9H,4-7H2,1-3H3
InChIKeyORLLIGQIIJQOON-UHFFFAOYSA-N
MW379.28 g/mol
LogP1.40
Rot. Bonds4

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

1-(4-bromo-2,5-dimethoxyphenyl)sulfonyl-4-methylpiperazine (PubChem CID 660834) has the molecular formula C13H19BrN2O4S and a molecular weight of 379.28 g/mol. Its IUPAC name is 1-(4-bromo-2,5-dimethoxyphenyl)sulfonyl-4-methylpiperazine.

Molecular Properties

Compound Name1-(4-bromo-2,5-dimethoxyphenyl)sulfonyl-4-methylpiperazine
PubChem CID660834
Molecular FormulaC13H19BrN2O4S
Molecular Weight379.28 g/mol
Exact Mass378.02
IUPAC Name1-(4-bromo-2,5-dimethoxyphenyl)sulfonyl-4-methylpiperazine
SMILESCOc1cc(S(=O)(=O)N2CCN(C)CC2)c(OC)cc1Br
InChIInChI=1S/C13H19BrN2O4S/c1-15-4-6-16(7-5-15)21(17,18)13-9-11(19-2)10(14)8-12(13)20-3/h8-9H,4-7H2,1-3H3
InChIKeyORLLIGQIIJQOON-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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Related Compounds

1-(2,5-Dimethoxyphenyl)sulfonyl-4-ethylpiperazine
CID 971615
1-((3-Bromo-4-methoxyphenyl)sulfonyl)-4-ethylpiperazine
CID 1295697
1-(4-Bromo-2,5-dimethoxyphenyl)sulfonylazepane
CID 566593
1-[(2,5-Dimethoxyphenyl)sulfonyl]-4-methylpiperazine
CID 794496
4-bromo-N,N-diethyl-3-methoxybenzenesulfonamide
CID 850059
1-(3-Bromo-4-methoxyphenyl)sulfonyl-4-propylpiperazine
CID 2454487
1-((3-Bromo-4-methoxyphenyl)sulfonyl)-4-methylpiperazine
CID 807886
1-(4-Bromo-2,5-dimethoxybenzenesulfonyl)piperidine
CID 1143554
4-Bromo-2,5-dimethoxybenzene-1-sulfonyl chloride
CID 50876050
4-(4-Bromo-2,5-dimethoxybenzenesulfonyl)morpholine
CID 1143556
4-bromo-3-ethoxy-N-(2-morpholin-4-ylethyl)benzenesulfonamide
CID 6461465
4-bromo-N-(3-(dimethylamino)propyl)-2,5-dimethoxybenzenesulfonamide
CID 8721951

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2,5-dimethoxyphenyl)sulfonyl-4-methylpiperazine?
The IUPAC name of 1-(4-bromo-2,5-dimethoxyphenyl)sulfonyl-4-methylpiperazine (CID 660834) is 1-(4-bromo-2,5-dimethoxyphenyl)sulfonyl-4-methylpiperazine.
What is the SMILES notation for 1-(4-bromo-2,5-dimethoxyphenyl)sulfonyl-4-methylpiperazine?
The canonical SMILES for 1-(4-bromo-2,5-dimethoxyphenyl)sulfonyl-4-methylpiperazine is COc1cc(S(=O)(=O)N2CCN(C)CC2)c(OC)cc1Br.
What is the InChIKey of 1-(4-bromo-2,5-dimethoxyphenyl)sulfonyl-4-methylpiperazine?
The InChIKey is ORLLIGQIIJQOON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O4S/c1-15-4-6-16(7-5-15)21(17,18)13-9-11(19-2)10(14)8-12(13)20-3/h8-9H,4-7H2,1-3H3.
What are the key properties of 1-(4-bromo-2,5-dimethoxyphenyl)sulfonyl-4-methylpiperazine?
1-(4-bromo-2,5-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-(4-bromo-2,5-dimethoxyphenyl)sulfonyl-4-methylpiperazine is sourced from PubChem (CID 660834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).