methyl 5-bromo-4-[3-(hydroxymethyl)piperidin-1-yl]sulfonylthiophene-2-carboxylate

C12H16BrNO5S2 — CID 43589659

IUPACmethyl 5-bromo-4-[3-(hydroxymethyl)piperidin-1-yl]sulfonylthiophene-2-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)N2CCCC(CO)C2)c(Br)s1
InChIInChI=1S/C12H16BrNO5S2/c1-19-12(16)9-5-10(11(13)20-9)21(17,18)14-4-2-3-8(6-14)7-15/h5,8,15H,2-4,6-7H2,1H3
InChIKeyJSWDOSWJMNUEJN-UHFFFAOYSA-N
MW398.30 g/mol
LogP1.69
Rot. Bonds4

About methyl 5-bromo-4-[3-(hydroxymethyl)piperidin-1-yl]sulfonylthiophene-2-carboxylate

methyl 5-bromo-4-[3-(hydroxymethyl)piperidin-1-yl]sulfonylthiophene-2-carboxylate (PubChem CID 43589659) has the molecular formula C12H16BrNO5S2 and a molecular weight of 398.30 g/mol. Its IUPAC name is methyl 5-bromo-4-[3-(hydroxymethyl)piperidin-1-yl]sulfonylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-4-[3-(hydroxymethyl)piperidin-1-yl]sulfonylthiophene-2-carboxylate
PubChem CID43589659
Molecular FormulaC12H16BrNO5S2
Molecular Weight398.30 g/mol
Exact Mass396.97
IUPAC Namemethyl 5-bromo-4-[3-(hydroxymethyl)piperidin-1-yl]sulfonylthiophene-2-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)N2CCCC(CO)C2)c(Br)s1
InChIInChI=1S/C12H16BrNO5S2/c1-19-12(16)9-5-10(11(13)20-9)21(17,18)14-4-2-3-8(6-14)7-15/h5,8,15H,2-4,6-7H2,1H3
InChIKeyJSWDOSWJMNUEJN-UHFFFAOYSA-N
XLogP1.69
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.30
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 5-bromo-4-[(3S)-3-methylpiperidin-1-yl]sulfonylthiophene-2-carboxylate
CID 37476994
methyl 5-bromo-4-(2-ethylmorpholin-4-yl)sulfonylthiophene-2-carboxylate
CID 42960423
(2S)-1-(2-bromo-5-methoxycarbonylthiophen-3-yl)sulfonylpyrrolidine-2-carboxylic acid
CID 61136471
4-(3-aminopyrrolidin-1-yl)sulfonyl-5-bromothiophene-2-carboxylic acid
CID 55029547
5-bromo-4-(2-methoxycarbonylpyrrolidin-1-yl)sulfonylthiophene-2-carboxylic acid
CID 43473936
methyl 5-bromo-4-(2-methylpiperidin-1-yl)sulfonylthiophene-2-carboxylate
CID 42960419
methyl 3-[(3R)-3-(hydroxymethyl)piperidin-1-yl]sulfonylbenzoate
CID 142526570
4-[3-(2-hydroxyethyl)piperidin-1-yl]sulfonyl-5-methylthiophene-2-carboxylic acid
CID 107214999
4-(azocan-1-ylsulfonyl)-5-bromothiophene-2-carboxylic acid
CID 43173264
methyl 4-(4-amino-2-methylpiperidin-1-yl)sulfonyl-5-bromothiophene-2-carboxylate
CID 115312587
[1-(2-methoxy-5-methylphenyl)sulfonylpiperidin-3-yl]methanol
CID 43589701
[1-(5-amino-2-bromophenyl)sulfonylpiperidin-3-yl]methanol
CID 65207002

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-4-[3-(hydroxymethyl)piperidin-1-yl]sulfonylthiophene-2-carboxylate?
The IUPAC name of methyl 5-bromo-4-[3-(hydroxymethyl)piperidin-1-yl]sulfonylthiophene-2-carboxylate (CID 43589659) is methyl 5-bromo-4-[3-(hydroxymethyl)piperidin-1-yl]sulfonylthiophene-2-carboxylate.
What is the SMILES notation for methyl 5-bromo-4-[3-(hydroxymethyl)piperidin-1-yl]sulfonylthiophene-2-carboxylate?
The canonical SMILES for methyl 5-bromo-4-[3-(hydroxymethyl)piperidin-1-yl]sulfonylthiophene-2-carboxylate is COC(=O)c1cc(S(=O)(=O)N2CCCC(CO)C2)c(Br)s1.
What is the InChIKey of methyl 5-bromo-4-[3-(hydroxymethyl)piperidin-1-yl]sulfonylthiophene-2-carboxylate?
The InChIKey is JSWDOSWJMNUEJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO5S2/c1-19-12(16)9-5-10(11(13)20-9)21(17,18)14-4-2-3-8(6-14)7-15/h5,8,15H,2-4,6-7H2,1H3.
What are the key properties of methyl 5-bromo-4-[3-(hydroxymethyl)piperidin-1-yl]sulfonylthiophene-2-carboxylate?
methyl 5-bromo-4-[3-(hydroxymethyl)piperidin-1-yl]sulfonylthiophene-2-carboxylate has a molecular weight of 398.30 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-4-[3-(hydroxymethyl)piperidin-1-yl]sulfonylthiophene-2-carboxylate is sourced from PubChem (CID 43589659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).