1-(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)ethanone

C13H17NO4S — CID 39382905

IUPAC1-(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)ethanone
SMILESCOc1ccc(C(C)=O)cc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C13H17NO4S/c1-10(15)11-5-6-12(18-2)13(9-11)19(16,17)14-7-3-4-8-14/h5-6,9H,3-4,7-8H2,1-2H3
InChIKeyBBNOMZWTWTUGJR-UHFFFAOYSA-N
MW283.35 g/mol
LogP1.68
Rot. Bonds4

About 1-(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)ethanone

1-(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)ethanone (PubChem CID 39382905) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is 1-(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)ethanone.

Molecular Properties

Compound Name1-(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)ethanone
PubChem CID39382905
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Name1-(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)ethanone
SMILESCOc1ccc(C(C)=O)cc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C13H17NO4S/c1-10(15)11-5-6-12(18-2)13(9-11)19(16,17)14-7-3-4-8-14/h5-6,9H,3-4,7-8H2,1-2H3
InChIKeyBBNOMZWTWTUGJR-UHFFFAOYSA-N
XLogP1.68
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-acetylphenyl)-3-(azepan-1-ylsulfonyl)-4-methoxybenzamide
CID 17434438
N,4-dimethoxy-3-pyrrolidin-1-ylsulfonylbenzamide
CID 27745107
3-(azepan-1-ylsulfonyl)-N,4-dimethoxybenzamide
CID 33100558
4-methoxy-N'-(4-methylbenzoyl)-3-pyrrolidin-1-ylsulfonylbenzohydrazide
CID 2552270
[2-(3-acetylanilino)-2-oxoethyl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 4675674
(3,3-dimethyl-2-oxobutyl) 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2691253
[(2R)-1-methoxy-1-oxopropan-2-yl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 26009077
3,4-dimethoxy-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)benzamide
CID 26174301
N-(3-chloro-4-methylphenyl)-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide
CID 2665878
N-(4-iodophenyl)-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide
CID 1310055
3-(azepan-1-ylsulfonyl)-4-methoxy-N-(2-methylbutan-2-yl)benzamide
CID 26880737
(2-oxo-2-piperidin-1-ylethyl) 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate
CID 16509356

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)ethanone?
The IUPAC name of 1-(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)ethanone (CID 39382905) is 1-(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)ethanone.
What is the SMILES notation for 1-(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)ethanone?
The canonical SMILES for 1-(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)ethanone is COc1ccc(C(C)=O)cc1S(=O)(=O)N1CCCC1.
What is the InChIKey of 1-(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)ethanone?
The InChIKey is BBNOMZWTWTUGJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-10(15)11-5-6-12(18-2)13(9-11)19(16,17)14-7-3-4-8-14/h5-6,9H,3-4,7-8H2,1-2H3.
What are the key properties of 1-(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)ethanone?
1-(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)ethanone has a molecular weight of 283.35 g/mol, XLogP of 1.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)ethanone is sourced from PubChem (CID 39382905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).