5-bromo-4-(3-methoxy-3-methylpiperidin-1-yl)sulfonylthiophene-2-carboxylic acid

C12H16BrNO5S2 — CID 107390938

IUPAC5-bromo-4-(3-methoxy-3-methylpiperidin-1-yl)sulfonylthiophene-2-carboxylic acid
SMILESCOC1(C)CCCN(S(=O)(=O)c2cc(C(=O)O)sc2Br)C1
InChIInChI=1S/C12H16BrNO5S2/c1-12(19-2)4-3-5-14(7-12)21(17,18)9-6-8(11(15)16)20-10(9)13/h6H,3-5,7H2,1-2H3,(H,15,16)
InChIKeyPXDBPQVDPXWQJK-UHFFFAOYSA-N
MW398.30 g/mol
LogP2.40
Rot. Bonds4

About 5-bromo-4-(3-methoxy-3-methylpiperidin-1-yl)sulfonylthiophene-2-carboxylic acid

5-bromo-4-(3-methoxy-3-methylpiperidin-1-yl)sulfonylthiophene-2-carboxylic acid (PubChem CID 107390938) has the molecular formula C12H16BrNO5S2 and a molecular weight of 398.30 g/mol. Its IUPAC name is 5-bromo-4-(3-methoxy-3-methylpiperidin-1-yl)sulfonylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-bromo-4-(3-methoxy-3-methylpiperidin-1-yl)sulfonylthiophene-2-carboxylic acid
PubChem CID107390938
Molecular FormulaC12H16BrNO5S2
Molecular Weight398.30 g/mol
Exact Mass396.97
IUPAC Name5-bromo-4-(3-methoxy-3-methylpiperidin-1-yl)sulfonylthiophene-2-carboxylic acid
SMILESCOC1(C)CCCN(S(=O)(=O)c2cc(C(=O)O)sc2Br)C1
InChIInChI=1S/C12H16BrNO5S2/c1-12(19-2)4-3-5-14(7-12)21(17,18)9-6-8(11(15)16)20-10(9)13/h6H,3-5,7H2,1-2H3,(H,15,16)
InChIKeyPXDBPQVDPXWQJK-UHFFFAOYSA-N
XLogP2.40
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.30
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-bromo-4-(2,2-dimethylmorpholin-4-yl)sulfonylthiophene-2-carboxylic acid
CID 43592596
4-(azocan-1-ylsulfonyl)-5-bromothiophene-2-carboxylic acid
CID 43173264
2-(3-methoxy-3-methylpiperidin-1-yl)sulfonylbenzoic acid
CID 107390980
2-(3-methoxy-3-methylpiperidin-1-yl)sulfonylphenol
CID 107393856
5-bromo-4-[(4-methyl-3-oxo-1,4-diazepan-1-yl)sulfonyl]thiophene-2-carboxylic acid
CID 102888695
4-(3-methoxy-3-methylpiperidin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylic acid
CID 107390951
methyl 5-bromo-4-[(3S)-3-methylpiperidin-1-yl]sulfonylthiophene-2-carboxylate
CID 37476994
1-[5-bromo-4-(3-methoxy-3-methylpiperidin-1-yl)sulfonylfuran-2-yl]-N-methylmethanamine
CID 107396218
1-(4-bromo-3-methylphenyl)sulfonyl-3-methoxy-3-methylpiperidine
CID 107394304
5-bromo-4-(2-methoxycarbonylpyrrolidin-1-yl)sulfonylthiophene-2-carboxylic acid
CID 43473936
3-methoxy-4-(3-methoxy-3-methylpiperidin-1-yl)sulfonylaniline
CID 107390417
methyl 5-(3-methoxy-3-methylpiperidin-1-yl)sulfonyl-1,3-thiazole-4-carboxylate
CID 107390968

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(3-methoxy-3-methylpiperidin-1-yl)sulfonylthiophene-2-carboxylic acid?
The IUPAC name of 5-bromo-4-(3-methoxy-3-methylpiperidin-1-yl)sulfonylthiophene-2-carboxylic acid (CID 107390938) is 5-bromo-4-(3-methoxy-3-methylpiperidin-1-yl)sulfonylthiophene-2-carboxylic acid.
What is the SMILES notation for 5-bromo-4-(3-methoxy-3-methylpiperidin-1-yl)sulfonylthiophene-2-carboxylic acid?
The canonical SMILES for 5-bromo-4-(3-methoxy-3-methylpiperidin-1-yl)sulfonylthiophene-2-carboxylic acid is COC1(C)CCCN(S(=O)(=O)c2cc(C(=O)O)sc2Br)C1.
What is the InChIKey of 5-bromo-4-(3-methoxy-3-methylpiperidin-1-yl)sulfonylthiophene-2-carboxylic acid?
The InChIKey is PXDBPQVDPXWQJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO5S2/c1-12(19-2)4-3-5-14(7-12)21(17,18)9-6-8(11(15)16)20-10(9)13/h6H,3-5,7H2,1-2H3,(H,15,16).
What are the key properties of 5-bromo-4-(3-methoxy-3-methylpiperidin-1-yl)sulfonylthiophene-2-carboxylic acid?
5-bromo-4-(3-methoxy-3-methylpiperidin-1-yl)sulfonylthiophene-2-carboxylic acid has a molecular weight of 398.30 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(3-methoxy-3-methylpiperidin-1-yl)sulfonylthiophene-2-carboxylic acid is sourced from PubChem (CID 107390938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).