1-(5-chloro-4-methylthiophen-2-yl)sulfonyl-5-methylpiperidine-3-carboxylic acid

C12H16ClNO4S2 — CID 122106054

IUPAC1-(5-chloro-4-methylthiophen-2-yl)sulfonyl-5-methylpiperidine-3-carboxylic acid
SMILESCc1cc(S(=O)(=O)N2CC(C)CC(C(=O)O)C2)sc1Cl
InChIInChI=1S/C12H16ClNO4S2/c1-7-3-9(12(15)16)6-14(5-7)20(17,18)10-4-8(2)11(13)19-10/h4,7,9H,3,5-6H2,1-2H3,(H,15,16)
InChIKeyVXUANJBJOLECLR-UHFFFAOYSA-N
MW337.85 g/mol
LogP2.44
Rot. Bonds3

About 1-(5-chloro-4-methylthiophen-2-yl)sulfonyl-5-methylpiperidine-3-carboxylic acid

1-(5-chloro-4-methylthiophen-2-yl)sulfonyl-5-methylpiperidine-3-carboxylic acid (PubChem CID 122106054) has the molecular formula C12H16ClNO4S2 and a molecular weight of 337.85 g/mol. Its IUPAC name is 1-(5-chloro-4-methylthiophen-2-yl)sulfonyl-5-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(5-chloro-4-methylthiophen-2-yl)sulfonyl-5-methylpiperidine-3-carboxylic acid
PubChem CID122106054
Molecular FormulaC12H16ClNO4S2
Molecular Weight337.85 g/mol
Exact Mass337.02
IUPAC Name1-(5-chloro-4-methylthiophen-2-yl)sulfonyl-5-methylpiperidine-3-carboxylic acid
SMILESCc1cc(S(=O)(=O)N2CC(C)CC(C(=O)O)C2)sc1Cl
InChIInChI=1S/C12H16ClNO4S2/c1-7-3-9(12(15)16)6-14(5-7)20(17,18)10-4-8(2)11(13)19-10/h4,7,9H,3,5-6H2,1-2H3,(H,15,16)
InChIKeyVXUANJBJOLECLR-UHFFFAOYSA-N
XLogP2.44
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.85
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-4-methylthiophen-2-yl)sulfonyl-5-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-(5-chloro-4-methylthiophen-2-yl)sulfonyl-5-methylpiperidine-3-carboxylic acid (CID 122106054) is 1-(5-chloro-4-methylthiophen-2-yl)sulfonyl-5-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-(5-chloro-4-methylthiophen-2-yl)sulfonyl-5-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-(5-chloro-4-methylthiophen-2-yl)sulfonyl-5-methylpiperidine-3-carboxylic acid is Cc1cc(S(=O)(=O)N2CC(C)CC(C(=O)O)C2)sc1Cl.
What is the InChIKey of 1-(5-chloro-4-methylthiophen-2-yl)sulfonyl-5-methylpiperidine-3-carboxylic acid?
The InChIKey is VXUANJBJOLECLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO4S2/c1-7-3-9(12(15)16)6-14(5-7)20(17,18)10-4-8(2)11(13)19-10/h4,7,9H,3,5-6H2,1-2H3,(H,15,16).
What are the key properties of 1-(5-chloro-4-methylthiophen-2-yl)sulfonyl-5-methylpiperidine-3-carboxylic acid?
1-(5-chloro-4-methylthiophen-2-yl)sulfonyl-5-methylpiperidine-3-carboxylic acid has a molecular weight of 337.85 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-4-methylthiophen-2-yl)sulfonyl-5-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122106054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).