3-bromo-2-methyl-5-(4-methylpiperazin-1-yl)sulfonylbenzoic acid

C13H17BrN2O4S — CID 79575723

IUPAC3-bromo-2-methyl-5-(4-methylpiperazin-1-yl)sulfonylbenzoic acid
SMILESCc1c(Br)cc(S(=O)(=O)N2CCN(C)CC2)cc1C(=O)O
InChIInChI=1S/C13H17BrN2O4S/c1-9-11(13(17)18)7-10(8-12(9)14)21(19,20)16-5-3-15(2)4-6-16/h7-8H,3-6H2,1-2H3,(H,17,18)
InChIKeyRPOQXBOPOYAYIU-UHFFFAOYSA-N
MW377.26 g/mol
LogP1.39
Rot. Bonds3

About 3-bromo-2-methyl-5-(4-methylpiperazin-1-yl)sulfonylbenzoic acid

3-bromo-2-methyl-5-(4-methylpiperazin-1-yl)sulfonylbenzoic acid (PubChem CID 79575723) has the molecular formula C13H17BrN2O4S and a molecular weight of 377.26 g/mol. Its IUPAC name is 3-bromo-2-methyl-5-(4-methylpiperazin-1-yl)sulfonylbenzoic acid.

Molecular Properties

Compound Name3-bromo-2-methyl-5-(4-methylpiperazin-1-yl)sulfonylbenzoic acid
PubChem CID79575723
Molecular FormulaC13H17BrN2O4S
Molecular Weight377.26 g/mol
Exact Mass376.01
IUPAC Name3-bromo-2-methyl-5-(4-methylpiperazin-1-yl)sulfonylbenzoic acid
SMILESCc1c(Br)cc(S(=O)(=O)N2CCN(C)CC2)cc1C(=O)O
InChIInChI=1S/C13H17BrN2O4S/c1-9-11(13(17)18)7-10(8-12(9)14)21(19,20)16-5-3-15(2)4-6-16/h7-8H,3-6H2,1-2H3,(H,17,18)
InChIKeyRPOQXBOPOYAYIU-UHFFFAOYSA-N
XLogP1.39
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.26
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-5-[3-(hydroxymethyl)azetidin-1-yl]sulfonyl-2-methylbenzoic acid
CID 107215859
3-bromo-5-(3-ethyl-3-hydroxyazetidin-1-yl)sulfonyl-2-methylbenzoic acid
CID 107215650
2-chloro-5-(4-methylpiperazin-1-yl)sulfonylbenzoic acid
CID 22012946
2-fluoro-5-(4-methylpiperazin-1-yl)sulfonylbenzoic acid
CID 22012947
3-methoxy-2-methyl-5-piperidin-1-ylsulfonylbenzoic acid
CID 20505890
2-bromo-5-pyrrolidin-1-ylsulfonylbenzoic acid
CID 796412
3-bromo-5-[2,2-dimethylpropyl(methyl)sulfamoyl]-2-methylbenzoic acid
CID 79576117
3-bromo-5-(cyclopentylsulfamoyl)-2-methylbenzoic acid
CID 79568305
3-bromo-5-chlorosulfonyl-2-methylbenzoyl chloride
CID 116739996
3-bromo-2-methyl-5-[methyl(pentan-2-yl)sulfamoyl]benzoic acid
CID 79575925
3-bromo-2-methyl-5-(pentan-3-ylsulfamoyl)benzoic acid
CID 79568455
2-fluoro-3-methyl-5-pyrrolidin-1-ylsulfonylbenzoic acid
CID 81434428

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-methyl-5-(4-methylpiperazin-1-yl)sulfonylbenzoic acid?
The IUPAC name of 3-bromo-2-methyl-5-(4-methylpiperazin-1-yl)sulfonylbenzoic acid (CID 79575723) is 3-bromo-2-methyl-5-(4-methylpiperazin-1-yl)sulfonylbenzoic acid.
What is the SMILES notation for 3-bromo-2-methyl-5-(4-methylpiperazin-1-yl)sulfonylbenzoic acid?
The canonical SMILES for 3-bromo-2-methyl-5-(4-methylpiperazin-1-yl)sulfonylbenzoic acid is Cc1c(Br)cc(S(=O)(=O)N2CCN(C)CC2)cc1C(=O)O.
What is the InChIKey of 3-bromo-2-methyl-5-(4-methylpiperazin-1-yl)sulfonylbenzoic acid?
The InChIKey is RPOQXBOPOYAYIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O4S/c1-9-11(13(17)18)7-10(8-12(9)14)21(19,20)16-5-3-15(2)4-6-16/h7-8H,3-6H2,1-2H3,(H,17,18).
What are the key properties of 3-bromo-2-methyl-5-(4-methylpiperazin-1-yl)sulfonylbenzoic acid?
3-bromo-2-methyl-5-(4-methylpiperazin-1-yl)sulfonylbenzoic acid has a molecular weight of 377.26 g/mol, XLogP of 1.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-methyl-5-(4-methylpiperazin-1-yl)sulfonylbenzoic acid is sourced from PubChem (CID 79575723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).