2-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-4-yl]acetic acid

C12H17NO4S2 — CID 78980451

IUPAC2-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-4-yl]acetic acid
SMILESCc1ccc(S(=O)(=O)N2CCC(CC(=O)O)CC2)s1
InChIInChI=1S/C12H17NO4S2/c1-9-2-3-12(18-9)19(16,17)13-6-4-10(5-7-13)8-11(14)15/h2-3,10H,4-8H2,1H3,(H,14,15)
InChIKeySWJVIOWXTORJBM-UHFFFAOYSA-N
MW303.40 g/mol
LogP1.93
Rot. Bonds4

About 2-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-4-yl]acetic acid

2-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-4-yl]acetic acid (PubChem CID 78980451) has the molecular formula C12H17NO4S2 and a molecular weight of 303.40 g/mol. Its IUPAC name is 2-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-4-yl]acetic acid
PubChem CID78980451
Molecular FormulaC12H17NO4S2
Molecular Weight303.40 g/mol
Exact Mass303.06
IUPAC Name2-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-4-yl]acetic acid
SMILESCc1ccc(S(=O)(=O)N2CCC(CC(=O)O)CC2)s1
InChIInChI=1S/C12H17NO4S2/c1-9-2-3-12(18-9)19(16,17)13-6-4-10(5-7-13)8-11(14)15/h2-3,10H,4-8H2,1H3,(H,14,15)
InChIKeySWJVIOWXTORJBM-UHFFFAOYSA-N
XLogP1.93
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5-methylthiophen-2-yl)sulfonylpyrrolidin-3-amine
CID 62067377
3-benzyl-1-(5-methylthiophen-2-yl)sulfonylpyrrolidine
CID 110874340
1-(5-methylthiophen-2-yl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 119971533
(3S)-1-(5-methylthiophen-2-yl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 119993403
4-(benzenesulfonyl)-1-(5-methylthiophen-2-yl)sulfonylpiperidine
CID 90589444
N-benzyl-N-methyl-3-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-4-yl]propanamide
CID 26328630
1-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-4-yl]ethanamine
CID 63595170
[1-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-4-yl]pyrrolidin-2-yl]methanol
CID 71809863
1-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-4-yl]pyrrolidine-2,5-dione
CID 113083144
3-(cyclopropylmethoxy)-1-(5-methylthiophen-2-yl)sulfonylpyrrolidine
CID 121197707
1-cyclopentyl-4-(5-methylthiophen-2-yl)sulfonylpiperazine
CID 110708935
2-[8-(5-methylthiophen-2-yl)sulfonyl-5-oxa-8-azaspiro[3.5]nonan-6-yl]acetic acid
CID 166288005

Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-4-yl]acetic acid (CID 78980451) is 2-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-4-yl]acetic acid is Cc1ccc(S(=O)(=O)N2CCC(CC(=O)O)CC2)s1.
What is the InChIKey of 2-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-4-yl]acetic acid?
The InChIKey is SWJVIOWXTORJBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4S2/c1-9-2-3-12(18-9)19(16,17)13-6-4-10(5-7-13)8-11(14)15/h2-3,10H,4-8H2,1H3,(H,14,15).
What are the key properties of 2-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-4-yl]acetic acid?
2-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-4-yl]acetic acid has a molecular weight of 303.40 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-4-yl]acetic acid is sourced from PubChem (CID 78980451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).