3-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]propanoic acid

C12H16ClNO4S2 — CID 62215968

IUPAC3-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]propanoic acid
SMILESO=C(O)CCC1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1
InChIInChI=1S/C12H16ClNO4S2/c13-10-2-4-12(19-10)20(17,18)14-7-5-9(6-8-14)1-3-11(15)16/h2,4,9H,1,3,5-8H2,(H,15,16)
InChIKeyXYVOTRQJABMOKT-UHFFFAOYSA-N
MW337.85 g/mol
LogP2.67
Rot. Bonds5

About 3-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]propanoic acid

3-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]propanoic acid (PubChem CID 62215968) has the molecular formula C12H16ClNO4S2 and a molecular weight of 337.85 g/mol. Its IUPAC name is 3-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]propanoic acid
PubChem CID62215968
Molecular FormulaC12H16ClNO4S2
Molecular Weight337.85 g/mol
Exact Mass337.02
IUPAC Name3-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]propanoic acid
SMILESO=C(O)CCC1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1
InChIInChI=1S/C12H16ClNO4S2/c13-10-2-4-12(19-10)20(17,18)14-7-5-9(6-8-14)1-3-11(15)16/h2,4,9H,1,3,5-8H2,(H,15,16)
InChIKeyXYVOTRQJABMOKT-UHFFFAOYSA-N
XLogP2.67
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.85
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5-chlorothiophen-2-yl)sulfonyl-4-(fluoromethyl)piperidine
CID 155976722
4-benzyl-1-(5-chlorothiophen-2-yl)sulfonylpiperidine
CID 2943089
1-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]ethanone
CID 63846418
1-(5-chlorothiophen-2-yl)sulfonylpiperidine-4-carboxamide
CID 18078359
4-[4-(5-chlorothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]butanoic acid
CID 119135118
3-[1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidin-4-yl]propanoic acid
CID 79997724
1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-2-cyclopentylethanone
CID 7972513
1-(5-chlorothiophen-2-yl)sulfonyl-N'-hydroxypiperidine-4-carboximidamide
CID 77039217
1-(5-chlorothiophen-2-yl)sulfonylazepane
CID 775842
1-(5-chlorothiophen-2-yl)sulfonyl-N-propan-2-ylpiperidine-4-carboxamide
CID 113002500
N-(4-bromophenyl)-1-(5-chlorothiophen-2-yl)sulfonylpiperidine-4-carboxamide
CID 16803661
1-(5-chlorothiophen-2-yl)sulfonyl-4-methylpiperidine-4-carboxylic acid
CID 63123700

Frequently Asked Questions

What is the IUPAC name of 3-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]propanoic acid?
The IUPAC name of 3-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]propanoic acid (CID 62215968) is 3-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]propanoic acid?
The canonical SMILES for 3-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]propanoic acid is O=C(O)CCC1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1.
What is the InChIKey of 3-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]propanoic acid?
The InChIKey is XYVOTRQJABMOKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO4S2/c13-10-2-4-12(19-10)20(17,18)14-7-5-9(6-8-14)1-3-11(15)16/h2,4,9H,1,3,5-8H2,(H,15,16).
What are the key properties of 3-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]propanoic acid?
3-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]propanoic acid has a molecular weight of 337.85 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]propanoic acid is sourced from PubChem (CID 62215968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).