2-(2-chloro-4-methoxyphenyl)sulfonyl-1-(2,2-dimethylpyrrolidin-1-yl)ethanone

C15H20ClNO4S — CID 154780987

IUPAC2-(2-chloro-4-methoxyphenyl)sulfonyl-1-(2,2-dimethylpyrrolidin-1-yl)ethanone
SMILESCOc1ccc(S(=O)(=O)CC(=O)N2CCCC2(C)C)c(Cl)c1
InChIInChI=1S/C15H20ClNO4S/c1-15(2)7-4-8-17(15)14(18)10-22(19,20)13-6-5-11(21-3)9-12(13)16/h5-6,9H,4,7-8,10H2,1-3H3
InChIKeyUZJVEARKWTXZPB-UHFFFAOYSA-N
MW345.85 g/mol
LogP2.52
Rot. Bonds4

About 2-(2-chloro-4-methoxyphenyl)sulfonyl-1-(2,2-dimethylpyrrolidin-1-yl)ethanone

2-(2-chloro-4-methoxyphenyl)sulfonyl-1-(2,2-dimethylpyrrolidin-1-yl)ethanone (PubChem CID 154780987) has the molecular formula C15H20ClNO4S and a molecular weight of 345.85 g/mol. Its IUPAC name is 2-(2-chloro-4-methoxyphenyl)sulfonyl-1-(2,2-dimethylpyrrolidin-1-yl)ethanone.

Molecular Properties

Compound Name2-(2-chloro-4-methoxyphenyl)sulfonyl-1-(2,2-dimethylpyrrolidin-1-yl)ethanone
PubChem CID154780987
Molecular FormulaC15H20ClNO4S
Molecular Weight345.85 g/mol
Exact Mass345.08
IUPAC Name2-(2-chloro-4-methoxyphenyl)sulfonyl-1-(2,2-dimethylpyrrolidin-1-yl)ethanone
SMILESCOc1ccc(S(=O)(=O)CC(=O)N2CCCC2(C)C)c(Cl)c1
InChIInChI=1S/C15H20ClNO4S/c1-15(2)7-4-8-17(15)14(18)10-22(19,20)13-6-5-11(21-3)9-12(13)16/h5-6,9H,4,7-8,10H2,1-3H3
InChIKeyUZJVEARKWTXZPB-UHFFFAOYSA-N
XLogP2.52
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.85
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-methoxyphenyl)sulfonyl-1-(2,2-dimethylpyrrolidin-1-yl)ethanone?
The IUPAC name of 2-(2-chloro-4-methoxyphenyl)sulfonyl-1-(2,2-dimethylpyrrolidin-1-yl)ethanone (CID 154780987) is 2-(2-chloro-4-methoxyphenyl)sulfonyl-1-(2,2-dimethylpyrrolidin-1-yl)ethanone.
What is the SMILES notation for 2-(2-chloro-4-methoxyphenyl)sulfonyl-1-(2,2-dimethylpyrrolidin-1-yl)ethanone?
The canonical SMILES for 2-(2-chloro-4-methoxyphenyl)sulfonyl-1-(2,2-dimethylpyrrolidin-1-yl)ethanone is COc1ccc(S(=O)(=O)CC(=O)N2CCCC2(C)C)c(Cl)c1.
What is the InChIKey of 2-(2-chloro-4-methoxyphenyl)sulfonyl-1-(2,2-dimethylpyrrolidin-1-yl)ethanone?
The InChIKey is UZJVEARKWTXZPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO4S/c1-15(2)7-4-8-17(15)14(18)10-22(19,20)13-6-5-11(21-3)9-12(13)16/h5-6,9H,4,7-8,10H2,1-3H3.
What are the key properties of 2-(2-chloro-4-methoxyphenyl)sulfonyl-1-(2,2-dimethylpyrrolidin-1-yl)ethanone?
2-(2-chloro-4-methoxyphenyl)sulfonyl-1-(2,2-dimethylpyrrolidin-1-yl)ethanone has a molecular weight of 345.85 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-methoxyphenyl)sulfonyl-1-(2,2-dimethylpyrrolidin-1-yl)ethanone is sourced from PubChem (CID 154780987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).