4-methyl-3-(3-methylpiperidin-1-yl)sulfonylthiophene-2-carboxylic acid

C12H17NO4S2 — CID 102747498

IUPAC4-methyl-3-(3-methylpiperidin-1-yl)sulfonylthiophene-2-carboxylic acid
SMILESCc1csc(C(=O)O)c1S(=O)(=O)N1CCCC(C)C1
InChIInChI=1S/C12H17NO4S2/c1-8-4-3-5-13(6-8)19(16,17)11-9(2)7-18-10(11)12(14)15/h7-8H,3-6H2,1-2H3,(H,14,15)
InChIKeyLNEJTTRARUSHRZ-UHFFFAOYSA-N
MW303.40 g/mol
LogP2.18
Rot. Bonds3

About 4-methyl-3-(3-methylpiperidin-1-yl)sulfonylthiophene-2-carboxylic acid

4-methyl-3-(3-methylpiperidin-1-yl)sulfonylthiophene-2-carboxylic acid (PubChem CID 102747498) has the molecular formula C12H17NO4S2 and a molecular weight of 303.40 g/mol. Its IUPAC name is 4-methyl-3-(3-methylpiperidin-1-yl)sulfonylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-methyl-3-(3-methylpiperidin-1-yl)sulfonylthiophene-2-carboxylic acid
PubChem CID102747498
Molecular FormulaC12H17NO4S2
Molecular Weight303.40 g/mol
Exact Mass303.06
IUPAC Name4-methyl-3-(3-methylpiperidin-1-yl)sulfonylthiophene-2-carboxylic acid
SMILESCc1csc(C(=O)O)c1S(=O)(=O)N1CCCC(C)C1
InChIInChI=1S/C12H17NO4S2/c1-8-4-3-5-13(6-8)19(16,17)11-9(2)7-18-10(11)12(14)15/h7-8H,3-6H2,1-2H3,(H,14,15)
InChIKeyLNEJTTRARUSHRZ-UHFFFAOYSA-N
XLogP2.18
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3,4-dimethylpiperidin-1-yl)sulfonyl-4-methylthiophene-2-carboxylic acid
CID 102749382
3-(3-methoxy-4-methylpiperidin-1-yl)sulfonyl-4-methylthiophene-2-carboxylic acid
CID 102956770
4-methyl-3-(4-propan-2-ylpiperidin-1-yl)sulfonylthiophene-2-carboxylic acid
CID 103494326
N-[[4-methyl-3-(3-methylpiperidin-1-yl)sulfonylthiophen-2-yl]methyl]cyclopropanamine
CID 102750899
3-(1,3-dihydroisoindol-2-ylsulfonyl)-4-methylthiophene-2-carboxylic acid
CID 102748662
4-methyl-3-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]thiophene-2-carboxylic acid
CID 102748571
1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3-methylpiperidine
CID 47173276
3-(2-carbamoylpiperidin-1-yl)sulfonyl-4-methylthiophene-2-carboxylic acid
CID 102748132
4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzoic acid
CID 1132674
4-(3-methylpiperidin-1-yl)sulfonylbenzoic acid
CID 2770974
[3,5-dimethyl-4-(3-methylpiperidin-1-yl)sulfonylphenyl]hydrazine
CID 107327782
3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]-4-methylthiophene-2-carboxylic acid
CID 107453728

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(3-methylpiperidin-1-yl)sulfonylthiophene-2-carboxylic acid?
The IUPAC name of 4-methyl-3-(3-methylpiperidin-1-yl)sulfonylthiophene-2-carboxylic acid (CID 102747498) is 4-methyl-3-(3-methylpiperidin-1-yl)sulfonylthiophene-2-carboxylic acid.
What is the SMILES notation for 4-methyl-3-(3-methylpiperidin-1-yl)sulfonylthiophene-2-carboxylic acid?
The canonical SMILES for 4-methyl-3-(3-methylpiperidin-1-yl)sulfonylthiophene-2-carboxylic acid is Cc1csc(C(=O)O)c1S(=O)(=O)N1CCCC(C)C1.
What is the InChIKey of 4-methyl-3-(3-methylpiperidin-1-yl)sulfonylthiophene-2-carboxylic acid?
The InChIKey is LNEJTTRARUSHRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4S2/c1-8-4-3-5-13(6-8)19(16,17)11-9(2)7-18-10(11)12(14)15/h7-8H,3-6H2,1-2H3,(H,14,15).
What are the key properties of 4-methyl-3-(3-methylpiperidin-1-yl)sulfonylthiophene-2-carboxylic acid?
4-methyl-3-(3-methylpiperidin-1-yl)sulfonylthiophene-2-carboxylic acid has a molecular weight of 303.40 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(3-methylpiperidin-1-yl)sulfonylthiophene-2-carboxylic acid is sourced from PubChem (CID 102747498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).