4-(azocan-1-ylsulfonyl)-5-bromothiophene-2-carboxylic acid

C12H16BrNO4S2 — CID 43173264

IUPAC4-(azocan-1-ylsulfonyl)-5-bromothiophene-2-carboxylic acid
SMILESO=C(O)c1cc(S(=O)(=O)N2CCCCCCC2)c(Br)s1
InChIInChI=1S/C12H16BrNO4S2/c13-11-10(8-9(19-11)12(15)16)20(17,18)14-6-4-2-1-3-5-7-14/h8H,1-7H2,(H,15,16)
InChIKeyXOVFMPJELILZMO-UHFFFAOYSA-N
MW382.30 g/mol
LogP3.16
Rot. Bonds3

About 4-(azocan-1-ylsulfonyl)-5-bromothiophene-2-carboxylic acid

4-(azocan-1-ylsulfonyl)-5-bromothiophene-2-carboxylic acid (PubChem CID 43173264) has the molecular formula C12H16BrNO4S2 and a molecular weight of 382.30 g/mol. Its IUPAC name is 4-(azocan-1-ylsulfonyl)-5-bromothiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-(azocan-1-ylsulfonyl)-5-bromothiophene-2-carboxylic acid
PubChem CID43173264
Molecular FormulaC12H16BrNO4S2
Molecular Weight382.30 g/mol
Exact Mass380.97
IUPAC Name4-(azocan-1-ylsulfonyl)-5-bromothiophene-2-carboxylic acid
SMILESO=C(O)c1cc(S(=O)(=O)N2CCCCCCC2)c(Br)s1
InChIInChI=1S/C12H16BrNO4S2/c13-11-10(8-9(19-11)12(15)16)20(17,18)14-6-4-2-1-3-5-7-14/h8H,1-7H2,(H,15,16)
InChIKeyXOVFMPJELILZMO-UHFFFAOYSA-N
XLogP3.16
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.30
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-4-[(4-methyl-3-oxo-1,4-diazepan-1-yl)sulfonyl]thiophene-2-carboxylic acid
CID 102888695
1-(2,5-dibromothiophen-3-yl)sulfonylpyrrolidine
CID 60652131
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
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-(2-ethylpiperidin-1-yl)sulfonylthiophene-2-carboxylic acid
CID 43266325
5-bromo-4-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)sulfonyl]thiophene-2-carboxylic acid
CID 63764566
5-bromo-4-(2-methoxycarbonylpyrrolidin-1-yl)sulfonylthiophene-2-carboxylic acid
CID 43473936
methyl 5-bromo-4-[3-(hydroxymethyl)piperidin-1-yl]sulfonylthiophene-2-carboxylate
CID 43589659
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

Frequently Asked Questions

What is the IUPAC name of 4-(azocan-1-ylsulfonyl)-5-bromothiophene-2-carboxylic acid?
The IUPAC name of 4-(azocan-1-ylsulfonyl)-5-bromothiophene-2-carboxylic acid (CID 43173264) is 4-(azocan-1-ylsulfonyl)-5-bromothiophene-2-carboxylic acid.
What is the SMILES notation for 4-(azocan-1-ylsulfonyl)-5-bromothiophene-2-carboxylic acid?
The canonical SMILES for 4-(azocan-1-ylsulfonyl)-5-bromothiophene-2-carboxylic acid is O=C(O)c1cc(S(=O)(=O)N2CCCCCCC2)c(Br)s1.
What is the InChIKey of 4-(azocan-1-ylsulfonyl)-5-bromothiophene-2-carboxylic acid?
The InChIKey is XOVFMPJELILZMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO4S2/c13-11-10(8-9(19-11)12(15)16)20(17,18)14-6-4-2-1-3-5-7-14/h8H,1-7H2,(H,15,16).
What are the key properties of 4-(azocan-1-ylsulfonyl)-5-bromothiophene-2-carboxylic acid?
4-(azocan-1-ylsulfonyl)-5-bromothiophene-2-carboxylic acid has a molecular weight of 382.30 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azocan-1-ylsulfonyl)-5-bromothiophene-2-carboxylic acid is sourced from PubChem (CID 43173264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).