5-[2-(3-methoxy-4-methylpiperidin-1-yl)-2-oxoethyl]thiophene-2-sulfonyl chloride

C13H18ClNO4S2 — CID 102970887

IUPAC5-[2-(3-methoxy-4-methylpiperidin-1-yl)-2-oxoethyl]thiophene-2-sulfonyl chloride
SMILESCOC1CN(C(=O)Cc2ccc(S(=O)(=O)Cl)s2)CCC1C
InChIInChI=1S/C13H18ClNO4S2/c1-9-5-6-15(8-11(9)19-2)12(16)7-10-3-4-13(20-10)21(14,17)18/h3-4,9,11H,5-8H2,1-2H3
InChIKeyJPOAEPYJYBNSDI-UHFFFAOYSA-N
MW351.88 g/mol
LogP2.10
Rot. Bonds4

About 5-[2-(3-methoxy-4-methylpiperidin-1-yl)-2-oxoethyl]thiophene-2-sulfonyl chloride

5-[2-(3-methoxy-4-methylpiperidin-1-yl)-2-oxoethyl]thiophene-2-sulfonyl chloride (PubChem CID 102970887) has the molecular formula C13H18ClNO4S2 and a molecular weight of 351.88 g/mol. Its IUPAC name is 5-[2-(3-methoxy-4-methylpiperidin-1-yl)-2-oxoethyl]thiophene-2-sulfonyl chloride.

Molecular Properties

Compound Name5-[2-(3-methoxy-4-methylpiperidin-1-yl)-2-oxoethyl]thiophene-2-sulfonyl chloride
PubChem CID102970887
Molecular FormulaC13H18ClNO4S2
Molecular Weight351.88 g/mol
Exact Mass351.04
IUPAC Name5-[2-(3-methoxy-4-methylpiperidin-1-yl)-2-oxoethyl]thiophene-2-sulfonyl chloride
SMILESCOC1CN(C(=O)Cc2ccc(S(=O)(=O)Cl)s2)CCC1C
InChIInChI=1S/C13H18ClNO4S2/c1-9-5-6-15(8-11(9)19-2)12(16)7-10-3-4-13(20-10)21(14,17)18/h3-4,9,11H,5-8H2,1-2H3
InChIKeyJPOAEPYJYBNSDI-UHFFFAOYSA-N
XLogP2.10
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.88
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-methoxy-4-methylpiperidin-1-yl)-2-oxoethyl]thiophene-2-sulfonyl chloride?
The IUPAC name of 5-[2-(3-methoxy-4-methylpiperidin-1-yl)-2-oxoethyl]thiophene-2-sulfonyl chloride (CID 102970887) is 5-[2-(3-methoxy-4-methylpiperidin-1-yl)-2-oxoethyl]thiophene-2-sulfonyl chloride.
What is the SMILES notation for 5-[2-(3-methoxy-4-methylpiperidin-1-yl)-2-oxoethyl]thiophene-2-sulfonyl chloride?
The canonical SMILES for 5-[2-(3-methoxy-4-methylpiperidin-1-yl)-2-oxoethyl]thiophene-2-sulfonyl chloride is COC1CN(C(=O)Cc2ccc(S(=O)(=O)Cl)s2)CCC1C.
What is the InChIKey of 5-[2-(3-methoxy-4-methylpiperidin-1-yl)-2-oxoethyl]thiophene-2-sulfonyl chloride?
The InChIKey is JPOAEPYJYBNSDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO4S2/c1-9-5-6-15(8-11(9)19-2)12(16)7-10-3-4-13(20-10)21(14,17)18/h3-4,9,11H,5-8H2,1-2H3.
What are the key properties of 5-[2-(3-methoxy-4-methylpiperidin-1-yl)-2-oxoethyl]thiophene-2-sulfonyl chloride?
5-[2-(3-methoxy-4-methylpiperidin-1-yl)-2-oxoethyl]thiophene-2-sulfonyl chloride has a molecular weight of 351.88 g/mol, XLogP of 2.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-methoxy-4-methylpiperidin-1-yl)-2-oxoethyl]thiophene-2-sulfonyl chloride is sourced from PubChem (CID 102970887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).