methyl 3-bromo-4-(2-methylpiperazin-1-yl)sulfonylbenzoate;hydrochloride

C13H18BrClN2O4S — CID 119969763

IUPACmethyl 3-bromo-4-(2-methylpiperazin-1-yl)sulfonylbenzoate;hydrochloride
SMILESCOC(=O)c1ccc(S(=O)(=O)N2CCNCC2C)c(Br)c1.Cl
InChIInChI=1S/C13H17BrN2O4S.ClH/c1-9-8-15-5-6-16(9)21(18,19)12-4-3-10(7-11(12)14)13(17)20-2;/h3-4,7,9,15H,5-6,8H2,1-2H3;1H
InChIKeyNHWPAIKTQCRNND-UHFFFAOYSA-N
MW413.72 g/mol
LogP1.64
Rot. Bonds3

About methyl 3-bromo-4-(2-methylpiperazin-1-yl)sulfonylbenzoate;hydrochloride

methyl 3-bromo-4-(2-methylpiperazin-1-yl)sulfonylbenzoate;hydrochloride (PubChem CID 119969763) has the molecular formula C13H18BrClN2O4S and a molecular weight of 413.72 g/mol. Its IUPAC name is methyl 3-bromo-4-(2-methylpiperazin-1-yl)sulfonylbenzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-bromo-4-(2-methylpiperazin-1-yl)sulfonylbenzoate;hydrochloride
PubChem CID119969763
Molecular FormulaC13H18BrClN2O4S
Molecular Weight413.72 g/mol
Exact Mass411.99
IUPAC Namemethyl 3-bromo-4-(2-methylpiperazin-1-yl)sulfonylbenzoate;hydrochloride
SMILESCOC(=O)c1ccc(S(=O)(=O)N2CCNCC2C)c(Br)c1.Cl
InChIInChI=1S/C13H17BrN2O4S.ClH/c1-9-8-15-5-6-16(9)21(18,19)12-4-3-10(7-11(12)14)13(17)20-2;/h3-4,7,9,15H,5-6,8H2,1-2H3;1H
InChIKeyNHWPAIKTQCRNND-UHFFFAOYSA-N
XLogP1.64
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.72
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-methyl-3-(2-methylpiperazin-1-yl)sulfonylbenzoate
CID 62671544
(2S)-1-(2,4-dibromophenyl)sulfonyl-2-methylpiperazine;hydrochloride
CID 120717119
methyl 3-(2-methylpiperazin-1-yl)sulfonylbenzoate
CID 62673312
(2R)-1-(2-bromo-4,5-dimethoxyphenyl)sulfonyl-2-methylpiperazine
CID 82745353
methyl 4-chloro-2-(2-methylpiperazin-1-yl)sulfonylbenzoate;hydrochloride
CID 119970165
methyl 2-[(2S)-2-methylpiperazin-1-yl]sulfonylbenzoate
CID 82756367
1-(4-bromo-2,5-dimethoxyphenyl)sulfonyl-2-methylpiperazine;hydrochloride
CID 120708143
1-(2,5-dibromophenyl)sulfonyl-2-methylpiperazine;hydrochloride
CID 119969646
1-(2-bromo-5-methoxyphenyl)sulfonyl-2-methylpiperazine
CID 119969907
methyl 2-methyl-4-(2-methylpiperazin-1-yl)sulfonylbenzoate
CID 119970177
1-(2-bromo-5-chloro-4-methoxyphenyl)sulfonyl-2-methylpiperazine
CID 119970051
methyl 4-(4-aminopiperidin-1-yl)sulfonyl-3-bromobenzoate;hydrochloride
CID 119959036

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-4-(2-methylpiperazin-1-yl)sulfonylbenzoate;hydrochloride?
The IUPAC name of methyl 3-bromo-4-(2-methylpiperazin-1-yl)sulfonylbenzoate;hydrochloride (CID 119969763) is methyl 3-bromo-4-(2-methylpiperazin-1-yl)sulfonylbenzoate;hydrochloride.
What is the SMILES notation for methyl 3-bromo-4-(2-methylpiperazin-1-yl)sulfonylbenzoate;hydrochloride?
The canonical SMILES for methyl 3-bromo-4-(2-methylpiperazin-1-yl)sulfonylbenzoate;hydrochloride is COC(=O)c1ccc(S(=O)(=O)N2CCNCC2C)c(Br)c1.Cl.
What is the InChIKey of methyl 3-bromo-4-(2-methylpiperazin-1-yl)sulfonylbenzoate;hydrochloride?
The InChIKey is NHWPAIKTQCRNND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O4S.ClH/c1-9-8-15-5-6-16(9)21(18,19)12-4-3-10(7-11(12)14)13(17)20-2;/h3-4,7,9,15H,5-6,8H2,1-2H3;1H.
What are the key properties of methyl 3-bromo-4-(2-methylpiperazin-1-yl)sulfonylbenzoate;hydrochloride?
methyl 3-bromo-4-(2-methylpiperazin-1-yl)sulfonylbenzoate;hydrochloride has a molecular weight of 413.72 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-4-(2-methylpiperazin-1-yl)sulfonylbenzoate;hydrochloride is sourced from PubChem (CID 119969763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).