5-[2-(3,4-dimethoxypyrrolidin-1-yl)-2-oxoethyl]thiophene-2-sulfonyl chloride

C12H16ClNO5S2 — CID 103540932

IUPAC5-[2-(3,4-dimethoxypyrrolidin-1-yl)-2-oxoethyl]thiophene-2-sulfonyl chloride
SMILESCOC1CN(C(=O)Cc2ccc(S(=O)(=O)Cl)s2)CC1OC
InChIInChI=1S/C12H16ClNO5S2/c1-18-9-6-14(7-10(9)19-2)11(15)5-8-3-4-12(20-8)21(13,16)17/h3-4,9-10H,5-7H2,1-2H3
InChIKeyRDMUYHWBLLBHNC-UHFFFAOYSA-N
MW353.85 g/mol
LogP1.09
Rot. Bonds5

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

5-[2-(3,4-dimethoxypyrrolidin-1-yl)-2-oxoethyl]thiophene-2-sulfonyl chloride (PubChem CID 103540932) has the molecular formula C12H16ClNO5S2 and a molecular weight of 353.85 g/mol. Its IUPAC name is 5-[2-(3,4-dimethoxypyrrolidin-1-yl)-2-oxoethyl]thiophene-2-sulfonyl chloride.

Molecular Properties

Compound Name5-[2-(3,4-dimethoxypyrrolidin-1-yl)-2-oxoethyl]thiophene-2-sulfonyl chloride
PubChem CID103540932
Molecular FormulaC12H16ClNO5S2
Molecular Weight353.85 g/mol
Exact Mass353.02
IUPAC Name5-[2-(3,4-dimethoxypyrrolidin-1-yl)-2-oxoethyl]thiophene-2-sulfonyl chloride
SMILESCOC1CN(C(=O)Cc2ccc(S(=O)(=O)Cl)s2)CC1OC
InChIInChI=1S/C12H16ClNO5S2/c1-18-9-6-14(7-10(9)19-2)11(15)5-8-3-4-12(20-8)21(13,16)17/h3-4,9-10H,5-7H2,1-2H3
InChIKeyRDMUYHWBLLBHNC-UHFFFAOYSA-N
XLogP1.09
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.85
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-[2-(3-methoxy-4-methylpiperidin-1-yl)-2-oxoethyl]thiophene-2-sulfonyl chloride
CID 102970887
5-[2-(4-ethyl-4-methylpiperidin-1-yl)-2-oxoethyl]thiophene-2-sulfonyl chloride
CID 65398575
cyclobutyl 2-(5-chlorosulfonylthiophen-2-yl)acetate
CID 65373367
cyclopropylmethyl 2-(5-chlorosulfonylthiophen-2-yl)acetate
CID 65396177
5-[2-(3-methylpyrrolidin-1-yl)-2-oxoethyl]thiophene-2-sulfonamide
CID 62732523
propyl 2-(5-chlorosulfonylthiophen-2-yl)acetate
CID 65395765
(2-ethylcyclohexyl) 2-(5-chlorosulfonylthiophen-2-yl)acetate
CID 65397741
2-(4-aminophenyl)-1-(3,4-dimethoxypyrrolidin-1-yl)ethanone
CID 103530140
N-(5-chloro-2,4-dimethoxyphenyl)-5-(2-oxo-2-pyrrolidin-1-ylethyl)thiophene-2-sulfonamide
CID 53067911
5-[2-(azocan-1-yl)-2-oxoethyl]thiophene-2-sulfonamide
CID 60759039
(3-ethylcyclohexyl) 2-(5-chlorosulfonylthiophen-2-yl)acetate
CID 65375705
1-(3-methylpiperazin-1-yl)-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)ethanone
CID 119578248

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3,4-dimethoxypyrrolidin-1-yl)-2-oxoethyl]thiophene-2-sulfonyl chloride?
The IUPAC name of 5-[2-(3,4-dimethoxypyrrolidin-1-yl)-2-oxoethyl]thiophene-2-sulfonyl chloride (CID 103540932) is 5-[2-(3,4-dimethoxypyrrolidin-1-yl)-2-oxoethyl]thiophene-2-sulfonyl chloride.
What is the SMILES notation for 5-[2-(3,4-dimethoxypyrrolidin-1-yl)-2-oxoethyl]thiophene-2-sulfonyl chloride?
The canonical SMILES for 5-[2-(3,4-dimethoxypyrrolidin-1-yl)-2-oxoethyl]thiophene-2-sulfonyl chloride is COC1CN(C(=O)Cc2ccc(S(=O)(=O)Cl)s2)CC1OC.
What is the InChIKey of 5-[2-(3,4-dimethoxypyrrolidin-1-yl)-2-oxoethyl]thiophene-2-sulfonyl chloride?
The InChIKey is RDMUYHWBLLBHNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO5S2/c1-18-9-6-14(7-10(9)19-2)11(15)5-8-3-4-12(20-8)21(13,16)17/h3-4,9-10H,5-7H2,1-2H3.
What are the key properties of 5-[2-(3,4-dimethoxypyrrolidin-1-yl)-2-oxoethyl]thiophene-2-sulfonyl chloride?
5-[2-(3,4-dimethoxypyrrolidin-1-yl)-2-oxoethyl]thiophene-2-sulfonyl chloride has a molecular weight of 353.85 g/mol, XLogP of 1.09, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3,4-dimethoxypyrrolidin-1-yl)-2-oxoethyl]thiophene-2-sulfonyl chloride is sourced from PubChem (CID 103540932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).