5-bromo-4-[(4-methyl-3-oxo-1,4-diazepan-1-yl)sulfonyl]thiophene-2-carboxylic acid

C11H13BrN2O5S2 — CID 102888695

IUPAC5-bromo-4-[(4-methyl-3-oxo-1,4-diazepan-1-yl)sulfonyl]thiophene-2-carboxylic acid
SMILESCN1CCCN(S(=O)(=O)c2cc(C(=O)O)sc2Br)CC1=O
InChIInChI=1S/C11H13BrN2O5S2/c1-13-3-2-4-14(6-9(13)15)21(18,19)8-5-7(11(16)17)20-10(8)12/h5H,2-4,6H2,1H3,(H,16,17)
InChIKeyILBUSIFLDLUQGJ-UHFFFAOYSA-N
MW397.27 g/mol
LogP1.06
Rot. Bonds3

About 5-bromo-4-[(4-methyl-3-oxo-1,4-diazepan-1-yl)sulfonyl]thiophene-2-carboxylic acid

5-bromo-4-[(4-methyl-3-oxo-1,4-diazepan-1-yl)sulfonyl]thiophene-2-carboxylic acid (PubChem CID 102888695) has the molecular formula C11H13BrN2O5S2 and a molecular weight of 397.27 g/mol. Its IUPAC name is 5-bromo-4-[(4-methyl-3-oxo-1,4-diazepan-1-yl)sulfonyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-bromo-4-[(4-methyl-3-oxo-1,4-diazepan-1-yl)sulfonyl]thiophene-2-carboxylic acid
PubChem CID102888695
Molecular FormulaC11H13BrN2O5S2
Molecular Weight397.27 g/mol
Exact Mass395.94
IUPAC Name5-bromo-4-[(4-methyl-3-oxo-1,4-diazepan-1-yl)sulfonyl]thiophene-2-carboxylic acid
SMILESCN1CCCN(S(=O)(=O)c2cc(C(=O)O)sc2Br)CC1=O
InChIInChI=1S/C11H13BrN2O5S2/c1-13-3-2-4-14(6-9(13)15)21(18,19)8-5-7(11(16)17)20-10(8)12/h5H,2-4,6H2,1H3,(H,16,17)
InChIKeyILBUSIFLDLUQGJ-UHFFFAOYSA-N
XLogP1.06
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.27
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-bromo-4-[(4-methyl-3-oxo-1,4-diazepan-1-yl)sulfonyl]thiophene-2-carboxylic acid with MolForge

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Related Compounds

4-(azocan-1-ylsulfonyl)-5-bromothiophene-2-carboxylic acid
CID 43173264
4-(3-aminopyrrolidin-1-yl)sulfonyl-5-bromothiophene-2-carboxylic acid
CID 55029547
4-(2-bromo-4-methylphenyl)sulfonyl-1-methyl-1,4-diazepan-2-one
CID 102847434
5-bromo-4-(2,6-dimethylpiperidin-1-yl)sulfonylthiophene-2-carboxylic acid
CID 43362507
5-bromo-4-(3-methoxy-3-methylpiperidin-1-yl)sulfonylthiophene-2-carboxylic acid
CID 107390938
5-bromo-4-(2,2-dimethylmorpholin-4-yl)sulfonylthiophene-2-carboxylic acid
CID 43592596
5-bromo-4-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)sulfonyl]thiophene-2-carboxylic acid
CID 63764566
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-methoxycarbonylpyrrolidin-1-yl)sulfonylthiophene-2-carboxylic acid
CID 43473936
5-bromo-4-(2,5-dimethylmorpholin-4-yl)sulfonylthiophene-2-carboxylic acid
CID 43544551
methyl 5-bromo-4-[3-(hydroxymethyl)piperidin-1-yl]sulfonylthiophene-2-carboxylate
CID 43589659

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[(4-methyl-3-oxo-1,4-diazepan-1-yl)sulfonyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-bromo-4-[(4-methyl-3-oxo-1,4-diazepan-1-yl)sulfonyl]thiophene-2-carboxylic acid (CID 102888695) is 5-bromo-4-[(4-methyl-3-oxo-1,4-diazepan-1-yl)sulfonyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-bromo-4-[(4-methyl-3-oxo-1,4-diazepan-1-yl)sulfonyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-bromo-4-[(4-methyl-3-oxo-1,4-diazepan-1-yl)sulfonyl]thiophene-2-carboxylic acid is CN1CCCN(S(=O)(=O)c2cc(C(=O)O)sc2Br)CC1=O.
What is the InChIKey of 5-bromo-4-[(4-methyl-3-oxo-1,4-diazepan-1-yl)sulfonyl]thiophene-2-carboxylic acid?
The InChIKey is ILBUSIFLDLUQGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O5S2/c1-13-3-2-4-14(6-9(13)15)21(18,19)8-5-7(11(16)17)20-10(8)12/h5H,2-4,6H2,1H3,(H,16,17).
What are the key properties of 5-bromo-4-[(4-methyl-3-oxo-1,4-diazepan-1-yl)sulfonyl]thiophene-2-carboxylic acid?
5-bromo-4-[(4-methyl-3-oxo-1,4-diazepan-1-yl)sulfonyl]thiophene-2-carboxylic acid has a molecular weight of 397.27 g/mol, XLogP of 1.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[(4-methyl-3-oxo-1,4-diazepan-1-yl)sulfonyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 102888695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).