2-[1-(4,5-dimethylthiophen-2-yl)sulfonylpiperidin-4-yl]-2-methoxyacetic acid

C14H21NO5S2 — CID 166292077

IUPAC2-[1-(4,5-dimethylthiophen-2-yl)sulfonylpiperidin-4-yl]-2-methoxyacetic acid
SMILESCOC(C(=O)O)C1CCN(S(=O)(=O)c2cc(C)c(C)s2)CC1
InChIInChI=1S/C14H21NO5S2/c1-9-8-12(21-10(9)2)22(18,19)15-6-4-11(5-7-15)13(20-3)14(16)17/h8,11,13H,4-7H2,1-3H3,(H,16,17)
InChIKeyPWKKDHMARAXEQN-UHFFFAOYSA-N
MW347.46 g/mol
LogP1.87
Rot. Bonds5

About 2-[1-(4,5-dimethylthiophen-2-yl)sulfonylpiperidin-4-yl]-2-methoxyacetic acid

2-[1-(4,5-dimethylthiophen-2-yl)sulfonylpiperidin-4-yl]-2-methoxyacetic acid (PubChem CID 166292077) has the molecular formula C14H21NO5S2 and a molecular weight of 347.46 g/mol. Its IUPAC name is 2-[1-(4,5-dimethylthiophen-2-yl)sulfonylpiperidin-4-yl]-2-methoxyacetic acid.

Molecular Properties

Compound Name2-[1-(4,5-dimethylthiophen-2-yl)sulfonylpiperidin-4-yl]-2-methoxyacetic acid
PubChem CID166292077
Molecular FormulaC14H21NO5S2
Molecular Weight347.46 g/mol
Exact Mass347.09
IUPAC Name2-[1-(4,5-dimethylthiophen-2-yl)sulfonylpiperidin-4-yl]-2-methoxyacetic acid
SMILESCOC(C(=O)O)C1CCN(S(=O)(=O)c2cc(C)c(C)s2)CC1
InChIInChI=1S/C14H21NO5S2/c1-9-8-12(21-10(9)2)22(18,19)15-6-4-11(5-7-15)13(20-3)14(16)17/h8,11,13H,4-7H2,1-3H3,(H,16,17)
InChIKeyPWKKDHMARAXEQN-UHFFFAOYSA-N
XLogP1.87
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-(4,5-dimethylthiophen-2-yl)sulfonylpiperidin-4-yl]-N-methylmethanamine;hydrochloride
CID 86784611
5-(4-methoxypiperidin-1-yl)sulfonyl-3-methylthiophene-2-carboxylic acid
CID 43372972
1-(4,5-dimethylthiophen-2-yl)sulfonyl-N-methylpyrrolidine-3-carboxamide
CID 136548371
2-[1-[(2-amino-5-bromo-3-pyridinyl)sulfonyl]piperidin-4-yl]-2-methoxyacetic acid
CID 166334751
N-methyl-1-[3-methyl-5-(4-propan-2-ylpiperidin-1-yl)sulfonylthiophen-2-yl]methanamine
CID 103504278
3-[1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidin-4-yl]propanoic acid
CID 79997724
1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidine-4-carboxamide
CID 79926328
4-bromo-1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidine
CID 80672635
2-[1-(3-fluoro-5-methylphenyl)sulfonylazetidin-3-yl]-2-methoxyacetic acid
CID 166295750
2-[4-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperazin-1-yl]propanoic acid
CID 79997725
2-[1-[(3,3-difluorocyclobutyl)methylsulfonyl]piperidin-4-yl]-2-methoxyacetic acid
CID 166292079
(2R,4S)-1-(4,5-dimethylthiophen-2-yl)sulfonyl-2-methylpiperidin-4-amine
CID 100641176

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4,5-dimethylthiophen-2-yl)sulfonylpiperidin-4-yl]-2-methoxyacetic acid?
The IUPAC name of 2-[1-(4,5-dimethylthiophen-2-yl)sulfonylpiperidin-4-yl]-2-methoxyacetic acid (CID 166292077) is 2-[1-(4,5-dimethylthiophen-2-yl)sulfonylpiperidin-4-yl]-2-methoxyacetic acid.
What is the SMILES notation for 2-[1-(4,5-dimethylthiophen-2-yl)sulfonylpiperidin-4-yl]-2-methoxyacetic acid?
The canonical SMILES for 2-[1-(4,5-dimethylthiophen-2-yl)sulfonylpiperidin-4-yl]-2-methoxyacetic acid is COC(C(=O)O)C1CCN(S(=O)(=O)c2cc(C)c(C)s2)CC1.
What is the InChIKey of 2-[1-(4,5-dimethylthiophen-2-yl)sulfonylpiperidin-4-yl]-2-methoxyacetic acid?
The InChIKey is PWKKDHMARAXEQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO5S2/c1-9-8-12(21-10(9)2)22(18,19)15-6-4-11(5-7-15)13(20-3)14(16)17/h8,11,13H,4-7H2,1-3H3,(H,16,17).
What are the key properties of 2-[1-(4,5-dimethylthiophen-2-yl)sulfonylpiperidin-4-yl]-2-methoxyacetic acid?
2-[1-(4,5-dimethylthiophen-2-yl)sulfonylpiperidin-4-yl]-2-methoxyacetic acid has a molecular weight of 347.46 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4,5-dimethylthiophen-2-yl)sulfonylpiperidin-4-yl]-2-methoxyacetic acid is sourced from PubChem (CID 166292077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).