5-bromo-2-(4-methylsulfonylpiperazin-1-yl)benzoic acid

C12H15BrN2O4S — CID 114895756

IUPAC5-bromo-2-(4-methylsulfonylpiperazin-1-yl)benzoic acid
SMILESCS(=O)(=O)N1CCN(c2ccc(Br)cc2C(=O)O)CC1
InChIInChI=1S/C12H15BrN2O4S/c1-20(18,19)15-6-4-14(5-7-15)11-3-2-9(13)8-10(11)12(16)17/h2-3,8H,4-7H2,1H3,(H,16,17)
InChIKeyVYYDQSBFPCVIAX-UHFFFAOYSA-N
MW363.23 g/mol
LogP1.23
Rot. Bonds3

About 5-bromo-2-(4-methylsulfonylpiperazin-1-yl)benzoic acid

5-bromo-2-(4-methylsulfonylpiperazin-1-yl)benzoic acid (PubChem CID 114895756) has the molecular formula C12H15BrN2O4S and a molecular weight of 363.23 g/mol. Its IUPAC name is 5-bromo-2-(4-methylsulfonylpiperazin-1-yl)benzoic acid.

Molecular Properties

Compound Name5-bromo-2-(4-methylsulfonylpiperazin-1-yl)benzoic acid
PubChem CID114895756
Molecular FormulaC12H15BrN2O4S
Molecular Weight363.23 g/mol
Exact Mass361.99
IUPAC Name5-bromo-2-(4-methylsulfonylpiperazin-1-yl)benzoic acid
SMILESCS(=O)(=O)N1CCN(c2ccc(Br)cc2C(=O)O)CC1
InChIInChI=1S/C12H15BrN2O4S/c1-20(18,19)15-6-4-14(5-7-15)11-3-2-9(13)8-10(11)12(16)17/h2-3,8H,4-7H2,1H3,(H,16,17)
InChIKeyVYYDQSBFPCVIAX-UHFFFAOYSA-N
XLogP1.23
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.23
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-bromo-2-(4-methylsulfonylpiperazin-1-yl)phenyl]methanol
CID 55134101
5-bromo-2-(4-methylsulfonylpiperazin-1-yl)pyridine-3-carboxylic acid
CID 63005105
5-bromo-2-(3,4-dimethylpyrrolidin-1-yl)benzoic acid
CID 114895877
(5-bromo-2-chlorophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 17249306
1-[4-bromo-2-(4-methylsulfonylpiperazin-1-yl)phenyl]ethanamine
CID 82968374
5-bromo-2-(3,3-dimethoxyazetidin-1-yl)benzoic acid
CID 79694751
2-amino-3-(4-methylsulfonylpiperazin-1-yl)benzoic acid
CID 115546018
5-bromo-2-(4-carbamoylpiperidin-1-yl)benzoic acid
CID 114061337
2-(4-methylsulfonylpiperazin-1-yl)benzamide
CID 153409878
5-bromo-2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)benzoic acid
CID 114896035
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5-bromobenzoic acid
CID 114895895
1-[(4-bromophenyl)methyl]-4-methylsulfonylpiperazine;oxalic acid
CID 17366075

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(4-methylsulfonylpiperazin-1-yl)benzoic acid?
The IUPAC name of 5-bromo-2-(4-methylsulfonylpiperazin-1-yl)benzoic acid (CID 114895756) is 5-bromo-2-(4-methylsulfonylpiperazin-1-yl)benzoic acid.
What is the SMILES notation for 5-bromo-2-(4-methylsulfonylpiperazin-1-yl)benzoic acid?
The canonical SMILES for 5-bromo-2-(4-methylsulfonylpiperazin-1-yl)benzoic acid is CS(=O)(=O)N1CCN(c2ccc(Br)cc2C(=O)O)CC1.
What is the InChIKey of 5-bromo-2-(4-methylsulfonylpiperazin-1-yl)benzoic acid?
The InChIKey is VYYDQSBFPCVIAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O4S/c1-20(18,19)15-6-4-14(5-7-15)11-3-2-9(13)8-10(11)12(16)17/h2-3,8H,4-7H2,1H3,(H,16,17).
What are the key properties of 5-bromo-2-(4-methylsulfonylpiperazin-1-yl)benzoic acid?
5-bromo-2-(4-methylsulfonylpiperazin-1-yl)benzoic acid has a molecular weight of 363.23 g/mol, XLogP of 1.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(4-methylsulfonylpiperazin-1-yl)benzoic acid is sourced from PubChem (CID 114895756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).