methyl 4-(4-aminopiperidin-1-yl)sulfonyl-3-bromobenzoate;hydrochloride

C13H18BrClN2O4S — CID 119959036

IUPACmethyl 4-(4-aminopiperidin-1-yl)sulfonyl-3-bromobenzoate;hydrochloride
SMILESCOC(=O)c1ccc(S(=O)(=O)N2CCC(N)CC2)c(Br)c1.Cl
InChIInChI=1S/C13H17BrN2O4S.ClH/c1-20-13(17)9-2-3-12(11(14)8-9)21(18,19)16-6-4-10(15)5-7-16;/h2-3,8,10H,4-7,15H2,1H3;1H
InChIKeyNQBJKYMYMDIWEH-UHFFFAOYSA-N
MW413.72 g/mol
LogP1.77
Rot. Bonds3

About methyl 4-(4-aminopiperidin-1-yl)sulfonyl-3-bromobenzoate;hydrochloride

methyl 4-(4-aminopiperidin-1-yl)sulfonyl-3-bromobenzoate;hydrochloride (PubChem CID 119959036) has the molecular formula C13H18BrClN2O4S and a molecular weight of 413.72 g/mol. Its IUPAC name is methyl 4-(4-aminopiperidin-1-yl)sulfonyl-3-bromobenzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-(4-aminopiperidin-1-yl)sulfonyl-3-bromobenzoate;hydrochloride
PubChem CID119959036
Molecular FormulaC13H18BrClN2O4S
Molecular Weight413.72 g/mol
Exact Mass411.99
IUPAC Namemethyl 4-(4-aminopiperidin-1-yl)sulfonyl-3-bromobenzoate;hydrochloride
SMILESCOC(=O)c1ccc(S(=O)(=O)N2CCC(N)CC2)c(Br)c1.Cl
InChIInChI=1S/C13H17BrN2O4S.ClH/c1-20-13(17)9-2-3-12(11(14)8-9)21(18,19)16-6-4-10(15)5-7-16;/h2-3,8,10H,4-7,15H2,1H3;1H
InChIKeyNQBJKYMYMDIWEH-UHFFFAOYSA-N
XLogP1.77
TPSA89.70 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 ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-(4-aminopiperidin-1-yl)sulfonyl-3-chlorobenzoate
CID 119959200
methyl 1-(2-bromo-4-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
CID 55564850
methyl 4-[4-(aminomethyl)piperidin-1-yl]sulfonyl-3-methylbenzoate
CID 119963969
3-bromo-4-(4-methylpiperidin-1-yl)sulfonylbenzoic acid
CID 22748535
1-(2-bromo-4-methylsulfonylphenyl)sulfonylpiperidin-4-amine
CID 120998706
methyl 3-bromo-4-(2-methylpiperazin-1-yl)sulfonylbenzoate;hydrochloride
CID 119969763
methyl 4-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonyl-3-methylbenzoate;hydrochloride
CID 119987849
dimethyl 2-[4-(methylamino)piperidin-1-yl]sulfonylbenzene-1,4-dicarboxylate;hydrochloride
CID 119979827
1-(5-bromo-2,4-dimethoxyphenyl)sulfonylpiperidin-4-amine;hydrochloride
CID 119959404
ethyl 3-bromo-4-(4-phenylmethoxypiperidin-1-yl)sulfonylbenzoate
CID 55565725
dimethyl 2-(3-aminopiperidin-1-yl)sulfonylbenzene-1,4-dicarboxylate
CID 119959481
methyl 4-[4-(3-aminopropoxy)piperidin-1-yl]sulfonyl-3-chlorobenzoate;hydrochloride
CID 119992696

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-aminopiperidin-1-yl)sulfonyl-3-bromobenzoate;hydrochloride?
The IUPAC name of methyl 4-(4-aminopiperidin-1-yl)sulfonyl-3-bromobenzoate;hydrochloride (CID 119959036) is methyl 4-(4-aminopiperidin-1-yl)sulfonyl-3-bromobenzoate;hydrochloride.
What is the SMILES notation for methyl 4-(4-aminopiperidin-1-yl)sulfonyl-3-bromobenzoate;hydrochloride?
The canonical SMILES for methyl 4-(4-aminopiperidin-1-yl)sulfonyl-3-bromobenzoate;hydrochloride is COC(=O)c1ccc(S(=O)(=O)N2CCC(N)CC2)c(Br)c1.Cl.
What is the InChIKey of methyl 4-(4-aminopiperidin-1-yl)sulfonyl-3-bromobenzoate;hydrochloride?
The InChIKey is NQBJKYMYMDIWEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O4S.ClH/c1-20-13(17)9-2-3-12(11(14)8-9)21(18,19)16-6-4-10(15)5-7-16;/h2-3,8,10H,4-7,15H2,1H3;1H.
What are the key properties of methyl 4-(4-aminopiperidin-1-yl)sulfonyl-3-bromobenzoate;hydrochloride?
methyl 4-(4-aminopiperidin-1-yl)sulfonyl-3-bromobenzoate;hydrochloride has a molecular weight of 413.72 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-aminopiperidin-1-yl)sulfonyl-3-bromobenzoate;hydrochloride is sourced from PubChem (CID 119959036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).