methyl 5-bromo-4-[(4-methylpiperidin-4-yl)sulfamoyl]thiophene-2-carboxylate

C12H17BrN2O4S2 — CID 114696826

IUPACmethyl 5-bromo-4-[(4-methylpiperidin-4-yl)sulfamoyl]thiophene-2-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)NC2(C)CCNCC2)c(Br)s1
InChIInChI=1S/C12H17BrN2O4S2/c1-12(3-5-14-6-4-12)15-21(17,18)9-7-8(11(16)19-2)20-10(9)13/h7,14-15H,3-6H2,1-2H3
InChIKeySIYSUJNGMVZJGQ-UHFFFAOYSA-N
MW397.32 g/mol
LogP1.72
Rot. Bonds4

About methyl 5-bromo-4-[(4-methylpiperidin-4-yl)sulfamoyl]thiophene-2-carboxylate

methyl 5-bromo-4-[(4-methylpiperidin-4-yl)sulfamoyl]thiophene-2-carboxylate (PubChem CID 114696826) has the molecular formula C12H17BrN2O4S2 and a molecular weight of 397.32 g/mol. Its IUPAC name is methyl 5-bromo-4-[(4-methylpiperidin-4-yl)sulfamoyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-4-[(4-methylpiperidin-4-yl)sulfamoyl]thiophene-2-carboxylate
PubChem CID114696826
Molecular FormulaC12H17BrN2O4S2
Molecular Weight397.32 g/mol
Exact Mass395.98
IUPAC Namemethyl 5-bromo-4-[(4-methylpiperidin-4-yl)sulfamoyl]thiophene-2-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)NC2(C)CCNCC2)c(Br)s1
InChIInChI=1S/C12H17BrN2O4S2/c1-12(3-5-14-6-4-12)15-21(17,18)9-7-8(11(16)19-2)20-10(9)13/h7,14-15H,3-6H2,1-2H3
InChIKeySIYSUJNGMVZJGQ-UHFFFAOYSA-N
XLogP1.72
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.32
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Methyl 3-[(4-carbamoylpiperidin-1-yl)sulfonyl]thiophene-2-carboxylate
CID 17608807
Methyl 3-[(1-ethylsulfonylpiperidin-4-yl)sulfamoyl]thiophene-2-carboxylate
CID 30808186
Methyl 5-bromo-4-piperidin-1-ylsulfonylthiophene-2-carboxylate
CID 37476468
Methyl 5-bromo-4-(n-(sec-butyl)sulfamoyl)thiophene-2-carboxylate
CID 42960415
Methyl 5-bromo-4-(2,6-dimethylmorpholin-4-yl)sulfonylthiophene-2-carboxylate
CID 42960416
Methyl 5-bromo-4-(2-methylpiperidin-1-yl)sulfonylthiophene-2-carboxylate
CID 42960419
Methyl 5-bromo-4-(3-methylbutan-2-ylsulfamoyl)thiophene-2-carboxylate
CID 42960420
Methyl 5-[(1-tert-butylpiperidin-4-yl)sulfamoyl]thiophene-2-carboxylate
CID 45916253
Methyl 4-methyl-5-(piperidin-4-ylsulfamoyl)thiophene-2-carboxylate
CID 69034720
Methyl 4-methyl-5-(piperidin-3-ylsulfamoyl)thiophene-2-carboxylate
CID 69088217
Methyl 3-[4-(methanesulfonamido)piperidin-1-yl]sulfonylthiophene-2-carboxylate
CID 17554766
Methyl 3-[(2,2,6,6-tetramethylpiperidin-4-yl)sulfamoyl]thiophene-2-carboxylate
CID 17608780

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-4-[(4-methylpiperidin-4-yl)sulfamoyl]thiophene-2-carboxylate?
The IUPAC name of methyl 5-bromo-4-[(4-methylpiperidin-4-yl)sulfamoyl]thiophene-2-carboxylate (CID 114696826) is methyl 5-bromo-4-[(4-methylpiperidin-4-yl)sulfamoyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-bromo-4-[(4-methylpiperidin-4-yl)sulfamoyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-bromo-4-[(4-methylpiperidin-4-yl)sulfamoyl]thiophene-2-carboxylate is COC(=O)c1cc(S(=O)(=O)NC2(C)CCNCC2)c(Br)s1.
What is the InChIKey of methyl 5-bromo-4-[(4-methylpiperidin-4-yl)sulfamoyl]thiophene-2-carboxylate?
The InChIKey is SIYSUJNGMVZJGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O4S2/c1-12(3-5-14-6-4-12)15-21(17,18)9-7-8(11(16)19-2)20-10(9)13/h7,14-15H,3-6H2,1-2H3.
What are the key properties of methyl 5-bromo-4-[(4-methylpiperidin-4-yl)sulfamoyl]thiophene-2-carboxylate?
methyl 5-bromo-4-[(4-methylpiperidin-4-yl)sulfamoyl]thiophene-2-carboxylate has a molecular weight of 397.32 g/mol, XLogP of 1.72, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-4-[(4-methylpiperidin-4-yl)sulfamoyl]thiophene-2-carboxylate is sourced from PubChem (CID 114696826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).