methyl 5-bromo-4-(2-methylpiperidin-1-yl)sulfonylthiophene-2-carboxylate

C12H16BrNO4S2 — CID 42960419

IUPACmethyl 5-bromo-4-(2-methylpiperidin-1-yl)sulfonylthiophene-2-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)N2CCCCC2C)c(Br)s1
InChIInChI=1S/C12H16BrNO4S2/c1-8-5-3-4-6-14(8)20(16,17)10-7-9(12(15)18-2)19-11(10)13/h7-8H,3-6H2,1-2H3
InChIKeyANTFDINJJBXPAG-UHFFFAOYSA-N
MW382.30 g/mol
LogP2.86
Rot. Bonds3

About methyl 5-bromo-4-(2-methylpiperidin-1-yl)sulfonylthiophene-2-carboxylate

methyl 5-bromo-4-(2-methylpiperidin-1-yl)sulfonylthiophene-2-carboxylate (PubChem CID 42960419) has the molecular formula C12H16BrNO4S2 and a molecular weight of 382.30 g/mol. Its IUPAC name is methyl 5-bromo-4-(2-methylpiperidin-1-yl)sulfonylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-4-(2-methylpiperidin-1-yl)sulfonylthiophene-2-carboxylate
PubChem CID42960419
Molecular FormulaC12H16BrNO4S2
Molecular Weight382.30 g/mol
Exact Mass380.97
IUPAC Namemethyl 5-bromo-4-(2-methylpiperidin-1-yl)sulfonylthiophene-2-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)N2CCCCC2C)c(Br)s1
InChIInChI=1S/C12H16BrNO4S2/c1-8-5-3-4-6-14(8)20(16,17)10-7-9(12(15)18-2)19-11(10)13/h7-8H,3-6H2,1-2H3
InChIKeyANTFDINJJBXPAG-UHFFFAOYSA-N
XLogP2.86
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.30
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-1-(2-bromo-5-methoxycarbonylthiophen-3-yl)sulfonylpyrrolidine-2-carboxylic acid
CID 61136471
methyl 4-(4-amino-2-methylpiperidin-1-yl)sulfonyl-5-bromothiophene-2-carboxylate
CID 115312587
5-bromo-4-(2-methoxycarbonylpyrrolidin-1-yl)sulfonylthiophene-2-carboxylic acid
CID 43473936
methyl 5-bromo-4-[(3S)-3-methylpiperidin-1-yl]sulfonylthiophene-2-carboxylate
CID 37476994
5-bromo-4-(2-ethylpiperidin-1-yl)sulfonylthiophene-2-carboxylic acid
CID 43266325
5-bromo-4-(2,6-dimethylpiperidin-1-yl)sulfonylthiophene-2-carboxylic acid
CID 43362507
methyl 5-bromo-4-[3-(hydroxymethyl)piperidin-1-yl]sulfonylthiophene-2-carboxylate
CID 43589659
methyl 4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 787656
methyl 5-[[4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoyl]amino]thiophene-2-carboxylate
CID 26467539
methyl 5-bromo-4-(2-ethylmorpholin-4-yl)sulfonylthiophene-2-carboxylate
CID 42960423
4-(azocan-1-ylsulfonyl)-5-bromothiophene-2-carboxylic acid
CID 43173264
5-bromo-4-(2,5-dimethylmorpholin-4-yl)sulfonylthiophene-2-carboxylic acid
CID 43544551

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-4-(2-methylpiperidin-1-yl)sulfonylthiophene-2-carboxylate?
The IUPAC name of methyl 5-bromo-4-(2-methylpiperidin-1-yl)sulfonylthiophene-2-carboxylate (CID 42960419) is methyl 5-bromo-4-(2-methylpiperidin-1-yl)sulfonylthiophene-2-carboxylate.
What is the SMILES notation for methyl 5-bromo-4-(2-methylpiperidin-1-yl)sulfonylthiophene-2-carboxylate?
The canonical SMILES for methyl 5-bromo-4-(2-methylpiperidin-1-yl)sulfonylthiophene-2-carboxylate is COC(=O)c1cc(S(=O)(=O)N2CCCCC2C)c(Br)s1.
What is the InChIKey of methyl 5-bromo-4-(2-methylpiperidin-1-yl)sulfonylthiophene-2-carboxylate?
The InChIKey is ANTFDINJJBXPAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO4S2/c1-8-5-3-4-6-14(8)20(16,17)10-7-9(12(15)18-2)19-11(10)13/h7-8H,3-6H2,1-2H3.
What are the key properties of methyl 5-bromo-4-(2-methylpiperidin-1-yl)sulfonylthiophene-2-carboxylate?
methyl 5-bromo-4-(2-methylpiperidin-1-yl)sulfonylthiophene-2-carboxylate has a molecular weight of 382.30 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-4-(2-methylpiperidin-1-yl)sulfonylthiophene-2-carboxylate is sourced from PubChem (CID 42960419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).