methyl 4-(4-amino-2-methylpiperidin-1-yl)sulfonyl-5-bromothiophene-2-carboxylate

C12H17BrN2O4S2 — CID 115312587

IUPACmethyl 4-(4-amino-2-methylpiperidin-1-yl)sulfonyl-5-bromothiophene-2-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)N2CCC(N)CC2C)c(Br)s1
InChIInChI=1S/C12H17BrN2O4S2/c1-7-5-8(14)3-4-15(7)21(17,18)10-6-9(12(16)19-2)20-11(10)13/h6-8H,3-5,14H2,1-2H3
InChIKeyVKEKJDHHCLCROW-UHFFFAOYSA-N
MW397.32 g/mol
LogP1.80
Rot. Bonds3

About methyl 4-(4-amino-2-methylpiperidin-1-yl)sulfonyl-5-bromothiophene-2-carboxylate

methyl 4-(4-amino-2-methylpiperidin-1-yl)sulfonyl-5-bromothiophene-2-carboxylate (PubChem CID 115312587) has the molecular formula C12H17BrN2O4S2 and a molecular weight of 397.32 g/mol. Its IUPAC name is methyl 4-(4-amino-2-methylpiperidin-1-yl)sulfonyl-5-bromothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-amino-2-methylpiperidin-1-yl)sulfonyl-5-bromothiophene-2-carboxylate
PubChem CID115312587
Molecular FormulaC12H17BrN2O4S2
Molecular Weight397.32 g/mol
Exact Mass395.98
IUPAC Namemethyl 4-(4-amino-2-methylpiperidin-1-yl)sulfonyl-5-bromothiophene-2-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)N2CCC(N)CC2C)c(Br)s1
InChIInChI=1S/C12H17BrN2O4S2/c1-7-5-8(14)3-4-15(7)21(17,18)10-6-9(12(16)19-2)20-11(10)13/h6-8H,3-5,14H2,1-2H3
InChIKeyVKEKJDHHCLCROW-UHFFFAOYSA-N
XLogP1.80
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.32
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 5-bromo-4-(2-methylpiperidin-1-yl)sulfonylthiophene-2-carboxylate
CID 42960419
(2S)-1-(2-bromo-5-methoxycarbonylthiophen-3-yl)sulfonylpyrrolidine-2-carboxylic acid
CID 61136471
methyl 5-bromo-4-[(3S)-3-methylpiperidin-1-yl]sulfonylthiophene-2-carboxylate
CID 37476994
5-bromo-4-(2-methoxycarbonylpyrrolidin-1-yl)sulfonylthiophene-2-carboxylic acid
CID 43473936
(2R,4S)-1-(4-bromo-2,5-dimethylphenyl)sulfonyl-2-methylpiperidin-4-amine
CID 125420055
methyl 5-bromo-4-[3-(hydroxymethyl)piperidin-1-yl]sulfonylthiophene-2-carboxylate
CID 43589659
4-(3-aminopyrrolidin-1-yl)sulfonyl-5-bromothiophene-2-carboxylic acid
CID 55029547
5-bromo-4-(2,6-dimethylpiperidin-1-yl)sulfonylthiophene-2-carboxylic acid
CID 43362507
(2R,4S)-1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]-2-methylpiperidin-4-amine
CID 124692066
methyl 5-bromo-4-(2-ethylmorpholin-4-yl)sulfonylthiophene-2-carboxylate
CID 42960423
5-bromo-4-(2,5-dimethylmorpholin-4-yl)sulfonylthiophene-2-carboxylic acid
CID 43544551
4-(4-amino-2-methylpiperidin-1-yl)sulfonylbenzamide
CID 115312529

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-amino-2-methylpiperidin-1-yl)sulfonyl-5-bromothiophene-2-carboxylate?
The IUPAC name of methyl 4-(4-amino-2-methylpiperidin-1-yl)sulfonyl-5-bromothiophene-2-carboxylate (CID 115312587) is methyl 4-(4-amino-2-methylpiperidin-1-yl)sulfonyl-5-bromothiophene-2-carboxylate.
What is the SMILES notation for methyl 4-(4-amino-2-methylpiperidin-1-yl)sulfonyl-5-bromothiophene-2-carboxylate?
The canonical SMILES for methyl 4-(4-amino-2-methylpiperidin-1-yl)sulfonyl-5-bromothiophene-2-carboxylate is COC(=O)c1cc(S(=O)(=O)N2CCC(N)CC2C)c(Br)s1.
What is the InChIKey of methyl 4-(4-amino-2-methylpiperidin-1-yl)sulfonyl-5-bromothiophene-2-carboxylate?
The InChIKey is VKEKJDHHCLCROW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O4S2/c1-7-5-8(14)3-4-15(7)21(17,18)10-6-9(12(16)19-2)20-11(10)13/h6-8H,3-5,14H2,1-2H3.
What are the key properties of methyl 4-(4-amino-2-methylpiperidin-1-yl)sulfonyl-5-bromothiophene-2-carboxylate?
methyl 4-(4-amino-2-methylpiperidin-1-yl)sulfonyl-5-bromothiophene-2-carboxylate has a molecular weight of 397.32 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-amino-2-methylpiperidin-1-yl)sulfonyl-5-bromothiophene-2-carboxylate is sourced from PubChem (CID 115312587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).