3-(3-methoxy-4-methylpiperidin-1-yl)sulfonyl-4-methylthiophene-2-carboxylic acid

C13H19NO5S2 — CID 102956770

IUPAC3-(3-methoxy-4-methylpiperidin-1-yl)sulfonyl-4-methylthiophene-2-carboxylic acid
SMILESCOC1CN(S(=O)(=O)c2c(C)csc2C(=O)O)CCC1C
InChIInChI=1S/C13H19NO5S2/c1-8-4-5-14(6-10(8)19-3)21(17,18)12-9(2)7-20-11(12)13(15)16/h7-8,10H,4-6H2,1-3H3,(H,15,16)
InChIKeyJOHSDJKRMHJWCK-UHFFFAOYSA-N
MW333.43 g/mol
LogP1.80
Rot. Bonds4

About 3-(3-methoxy-4-methylpiperidin-1-yl)sulfonyl-4-methylthiophene-2-carboxylic acid

3-(3-methoxy-4-methylpiperidin-1-yl)sulfonyl-4-methylthiophene-2-carboxylic acid (PubChem CID 102956770) has the molecular formula C13H19NO5S2 and a molecular weight of 333.43 g/mol. Its IUPAC name is 3-(3-methoxy-4-methylpiperidin-1-yl)sulfonyl-4-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(3-methoxy-4-methylpiperidin-1-yl)sulfonyl-4-methylthiophene-2-carboxylic acid
PubChem CID102956770
Molecular FormulaC13H19NO5S2
Molecular Weight333.43 g/mol
Exact Mass333.07
IUPAC Name3-(3-methoxy-4-methylpiperidin-1-yl)sulfonyl-4-methylthiophene-2-carboxylic acid
SMILESCOC1CN(S(=O)(=O)c2c(C)csc2C(=O)O)CCC1C
InChIInChI=1S/C13H19NO5S2/c1-8-4-5-14(6-10(8)19-3)21(17,18)12-9(2)7-20-11(12)13(15)16/h7-8,10H,4-6H2,1-3H3,(H,15,16)
InChIKeyJOHSDJKRMHJWCK-UHFFFAOYSA-N
XLogP1.80
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3,4-dimethylpiperidin-1-yl)sulfonyl-4-methylthiophene-2-carboxylic acid
CID 102749382
4-methyl-3-(3-methylpiperidin-1-yl)sulfonylthiophene-2-carboxylic acid
CID 102747498
4-methyl-3-(4-propan-2-ylpiperidin-1-yl)sulfonylthiophene-2-carboxylic acid
CID 103494326
4-(3-methoxy-4-methylpiperidin-1-yl)sulfonyl-3,5-dimethylaniline
CID 102955246
2-(3-methoxy-4-methylpiperidin-1-yl)sulfonyl-3,6-dimethylaniline
CID 103171907
methyl 4-methyl-3-[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylthiophene-2-carboxylate
CID 120874977
4-methyl-3-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]thiophene-2-carboxylic acid
CID 102748571
3-(1,3-dihydroisoindol-2-ylsulfonyl)-4-methylthiophene-2-carboxylic acid
CID 102748662
2-[4-(3-methoxy-4-methylpiperidin-1-yl)sulfonylphenyl]ethanol
CID 102970782
methyl 3-(2,6-dimethylmorpholin-4-yl)sulfonyl-4-methylthiophene-2-carboxylate
CID 102747496
methyl 3-[3-(hydroxymethyl)azetidin-1-yl]sulfonyl-4-methylthiophene-2-carboxylate
CID 102794941
methyl 3-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonyl-4-methylthiophene-2-carboxylate;hydrochloride
CID 120877013

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxy-4-methylpiperidin-1-yl)sulfonyl-4-methylthiophene-2-carboxylic acid?
The IUPAC name of 3-(3-methoxy-4-methylpiperidin-1-yl)sulfonyl-4-methylthiophene-2-carboxylic acid (CID 102956770) is 3-(3-methoxy-4-methylpiperidin-1-yl)sulfonyl-4-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 3-(3-methoxy-4-methylpiperidin-1-yl)sulfonyl-4-methylthiophene-2-carboxylic acid?
The canonical SMILES for 3-(3-methoxy-4-methylpiperidin-1-yl)sulfonyl-4-methylthiophene-2-carboxylic acid is COC1CN(S(=O)(=O)c2c(C)csc2C(=O)O)CCC1C.
What is the InChIKey of 3-(3-methoxy-4-methylpiperidin-1-yl)sulfonyl-4-methylthiophene-2-carboxylic acid?
The InChIKey is JOHSDJKRMHJWCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO5S2/c1-8-4-5-14(6-10(8)19-3)21(17,18)12-9(2)7-20-11(12)13(15)16/h7-8,10H,4-6H2,1-3H3,(H,15,16).
What are the key properties of 3-(3-methoxy-4-methylpiperidin-1-yl)sulfonyl-4-methylthiophene-2-carboxylic acid?
3-(3-methoxy-4-methylpiperidin-1-yl)sulfonyl-4-methylthiophene-2-carboxylic acid has a molecular weight of 333.43 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxy-4-methylpiperidin-1-yl)sulfonyl-4-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 102956770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).