(2,6-dimethoxyphenyl)-(3-methylsulfonylpyrrolidin-1-yl)methanone

C14H19NO5S — CID 90584599

IUPAC(2,6-dimethoxyphenyl)-(3-methylsulfonylpyrrolidin-1-yl)methanone
SMILESCOc1cccc(OC)c1C(=O)N1CCC(S(C)(=O)=O)C1
InChIInChI=1S/C14H19NO5S/c1-19-11-5-4-6-12(20-2)13(11)14(16)15-8-7-10(9-15)21(3,17)18/h4-6,10H,7-9H2,1-3H3
InChIKeyXQFXFIHXAFYQHR-UHFFFAOYSA-N
MW313.38 g/mol
LogP0.96
Rot. Bonds4

About (2,6-dimethoxyphenyl)-(3-methylsulfonylpyrrolidin-1-yl)methanone

(2,6-dimethoxyphenyl)-(3-methylsulfonylpyrrolidin-1-yl)methanone (PubChem CID 90584599) has the molecular formula C14H19NO5S and a molecular weight of 313.38 g/mol. Its IUPAC name is (2,6-dimethoxyphenyl)-(3-methylsulfonylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name(2,6-dimethoxyphenyl)-(3-methylsulfonylpyrrolidin-1-yl)methanone
PubChem CID90584599
Molecular FormulaC14H19NO5S
Molecular Weight313.38 g/mol
Exact Mass313.10
IUPAC Name(2,6-dimethoxyphenyl)-(3-methylsulfonylpyrrolidin-1-yl)methanone
SMILESCOc1cccc(OC)c1C(=O)N1CCC(S(C)(=O)=O)C1
InChIInChI=1S/C14H19NO5S/c1-19-11-5-4-6-12(20-2)13(11)14(16)15-8-7-10(9-15)21(3,17)18/h4-6,10H,7-9H2,1-3H3
InChIKeyXQFXFIHXAFYQHR-UHFFFAOYSA-N
XLogP0.96
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(5-chloro-2-methoxyphenyl)-[(3R)-3-methylsulfonylpyrrolidin-1-yl]methanone
CID 129373829
2-[1-(2,6-dimethoxybenzoyl)piperidin-4-yl]sulfonyl-N-methylacetamide
CID 90592548
(2-bromo-5-methoxyphenyl)-(3-methylsulfonylpyrrolidin-1-yl)methanone
CID 90584657
(2-ethoxynaphthalen-1-yl)-(3-methylsulfonylpyrrolidin-1-yl)methanone
CID 90584648
furan-2-yl-(3-methylsulfonylpyrrolidin-1-yl)methanone
CID 71805486
(2,6-dimethoxyphenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
CID 81428792
(4-chlorophenyl)-[(3S)-3-methylsulfonylpyrrolidin-1-yl]methanone
CID 97414892
[4-(3-methylsulfonylpyrrolidine-1-carbonyl)phenyl] acetate
CID 90587045
[3-(4-fluorophenoxy)phenyl]-(3-methylsulfonylpyrrolidin-1-yl)methanone
CID 90586932
[3-(dimethylamino)phenyl]-(3-methylsulfonylpyrrolidin-1-yl)methanone
CID 90584571
N-[1-(2,6-dimethoxybenzoyl)piperidin-4-yl]-2,6-dimethoxybenzamide
CID 108549752
3-(3-bromo-4-methoxyphenyl)-1-(3-methylsulfonylpyrrolidin-1-yl)propan-1-one
CID 90586893

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethoxyphenyl)-(3-methylsulfonylpyrrolidin-1-yl)methanone?
The IUPAC name of (2,6-dimethoxyphenyl)-(3-methylsulfonylpyrrolidin-1-yl)methanone (CID 90584599) is (2,6-dimethoxyphenyl)-(3-methylsulfonylpyrrolidin-1-yl)methanone.
What is the SMILES notation for (2,6-dimethoxyphenyl)-(3-methylsulfonylpyrrolidin-1-yl)methanone?
The canonical SMILES for (2,6-dimethoxyphenyl)-(3-methylsulfonylpyrrolidin-1-yl)methanone is COc1cccc(OC)c1C(=O)N1CCC(S(C)(=O)=O)C1.
What is the InChIKey of (2,6-dimethoxyphenyl)-(3-methylsulfonylpyrrolidin-1-yl)methanone?
The InChIKey is XQFXFIHXAFYQHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5S/c1-19-11-5-4-6-12(20-2)13(11)14(16)15-8-7-10(9-15)21(3,17)18/h4-6,10H,7-9H2,1-3H3.
What are the key properties of (2,6-dimethoxyphenyl)-(3-methylsulfonylpyrrolidin-1-yl)methanone?
(2,6-dimethoxyphenyl)-(3-methylsulfonylpyrrolidin-1-yl)methanone has a molecular weight of 313.38 g/mol, XLogP of 0.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethoxyphenyl)-(3-methylsulfonylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 90584599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).