2-[5-(4-carbamoylpiperidin-1-yl)sulfonylthiophen-2-yl]acetic acid

C12H16N2O5S2 — CID 29302878

IUPAC2-[5-(4-carbamoylpiperidin-1-yl)sulfonylthiophen-2-yl]acetic acid
SMILESNC(=O)C1CCN(S(=O)(=O)c2ccc(CC(=O)O)s2)CC1
InChIInChI=1S/C12H16N2O5S2/c13-12(17)8-3-5-14(6-4-8)21(18,19)11-2-1-9(20-11)7-10(15)16/h1-2,8H,3-7H2,(H2,13,17)(H,15,16)
InChIKeyIFIVVJDCDIJUKJ-UHFFFAOYSA-N
MW332.40 g/mol
LogP0.26
Rot. Bonds5

About 2-[5-(4-carbamoylpiperidin-1-yl)sulfonylthiophen-2-yl]acetic acid

2-[5-(4-carbamoylpiperidin-1-yl)sulfonylthiophen-2-yl]acetic acid (PubChem CID 29302878) has the molecular formula C12H16N2O5S2 and a molecular weight of 332.40 g/mol. Its IUPAC name is 2-[5-(4-carbamoylpiperidin-1-yl)sulfonylthiophen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-(4-carbamoylpiperidin-1-yl)sulfonylthiophen-2-yl]acetic acid
PubChem CID29302878
Molecular FormulaC12H16N2O5S2
Molecular Weight332.40 g/mol
Exact Mass332.05
IUPAC Name2-[5-(4-carbamoylpiperidin-1-yl)sulfonylthiophen-2-yl]acetic acid
SMILESNC(=O)C1CCN(S(=O)(=O)c2ccc(CC(=O)O)s2)CC1
InChIInChI=1S/C12H16N2O5S2/c13-12(17)8-3-5-14(6-4-8)21(18,19)11-2-1-9(20-11)7-10(15)16/h1-2,8H,3-7H2,(H2,13,17)(H,15,16)
InChIKeyIFIVVJDCDIJUKJ-UHFFFAOYSA-N
XLogP0.26
TPSA117.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-carbamoylpiperidin-1-yl)sulfonylthiophen-2-yl]acetic acid?
The IUPAC name of 2-[5-(4-carbamoylpiperidin-1-yl)sulfonylthiophen-2-yl]acetic acid (CID 29302878) is 2-[5-(4-carbamoylpiperidin-1-yl)sulfonylthiophen-2-yl]acetic acid.
What is the SMILES notation for 2-[5-(4-carbamoylpiperidin-1-yl)sulfonylthiophen-2-yl]acetic acid?
The canonical SMILES for 2-[5-(4-carbamoylpiperidin-1-yl)sulfonylthiophen-2-yl]acetic acid is NC(=O)C1CCN(S(=O)(=O)c2ccc(CC(=O)O)s2)CC1.
What is the InChIKey of 2-[5-(4-carbamoylpiperidin-1-yl)sulfonylthiophen-2-yl]acetic acid?
The InChIKey is IFIVVJDCDIJUKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5S2/c13-12(17)8-3-5-14(6-4-8)21(18,19)11-2-1-9(20-11)7-10(15)16/h1-2,8H,3-7H2,(H2,13,17)(H,15,16).
What are the key properties of 2-[5-(4-carbamoylpiperidin-1-yl)sulfonylthiophen-2-yl]acetic acid?
2-[5-(4-carbamoylpiperidin-1-yl)sulfonylthiophen-2-yl]acetic acid has a molecular weight of 332.40 g/mol, XLogP of 0.26, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-carbamoylpiperidin-1-yl)sulfonylthiophen-2-yl]acetic acid is sourced from PubChem (CID 29302878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).