2-(3-methylphenoxy)-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone

C22H26N2O4S — CID 26466084

IUPAC2-(3-methylphenoxy)-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
SMILESCc1cccc(OCC(=O)N2CCCc3cc(S(=O)(=O)N4CCCC4)ccc32)c1
InChIInChI=1S/C22H26N2O4S/c1-17-6-4-8-19(14-17)28-16-22(25)24-13-5-7-18-15-20(9-10-21(18)24)29(26,27)23-11-2-3-12-23/h4,6,8-10,14-15H,2-3,5,7,11-13,16H2,1H3
InChIKeyZCORSCQJYTZQJW-UHFFFAOYSA-N
MW414.53 g/mol
LogP3.14
Rot. Bonds5

About 2-(3-methylphenoxy)-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone

2-(3-methylphenoxy)-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone (PubChem CID 26466084) has the molecular formula C22H26N2O4S and a molecular weight of 414.53 g/mol. Its IUPAC name is 2-(3-methylphenoxy)-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone.

Molecular Properties

Compound Name2-(3-methylphenoxy)-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
PubChem CID26466084
Molecular FormulaC22H26N2O4S
Molecular Weight414.53 g/mol
Exact Mass414.16
IUPAC Name2-(3-methylphenoxy)-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
SMILESCc1cccc(OCC(=O)N2CCCc3cc(S(=O)(=O)N4CCCC4)ccc32)c1
InChIInChI=1S/C22H26N2O4S/c1-17-6-4-8-19(14-17)28-16-22(25)24-13-5-7-18-15-20(9-10-21(18)24)29(26,27)23-11-2-3-12-23/h4,6,8-10,14-15H,2-3,5,7,11-13,16H2,1H3
InChIKeyZCORSCQJYTZQJW-UHFFFAOYSA-N
XLogP3.14
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-methyl-4-nitrophenoxy)-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 24527680
2-(3-fluorophenoxy)-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)ethanone
CID 18097851
2-(2,3-dichlorophenoxy)-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 24526023
3-methyl-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)butan-1-one
CID 134060030
N,N-dimethyl-1-(2-phenoxyacetyl)-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 17442791
(E)-3-(3-methoxyphenyl)-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)prop-2-en-1-one
CID 26466074
2-(5-methyl-2-nitrophenoxy)-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)ethanone
CID 24527639
2-(3-methylphenoxy)-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 9415053
methyl 3-[2-[6-(dimethylsulfamoyl)-3,4-dihydro-2H-quinolin-1-yl]-2-oxoethoxy]benzoate
CID 55448230
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-N'-[2-(3-methylphenoxy)acetyl]piperidine-4-carbohydrazide
CID 30872420
2-(5-chloroquinolin-8-yl)oxy-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 55448274
2-(5-fluoro-2-nitrophenoxy)-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 24526048

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenoxy)-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone?
The IUPAC name of 2-(3-methylphenoxy)-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone (CID 26466084) is 2-(3-methylphenoxy)-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone.
What is the SMILES notation for 2-(3-methylphenoxy)-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone?
The canonical SMILES for 2-(3-methylphenoxy)-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone is Cc1cccc(OCC(=O)N2CCCc3cc(S(=O)(=O)N4CCCC4)ccc32)c1.
What is the InChIKey of 2-(3-methylphenoxy)-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone?
The InChIKey is ZCORSCQJYTZQJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4S/c1-17-6-4-8-19(14-17)28-16-22(25)24-13-5-7-18-15-20(9-10-21(18)24)29(26,27)23-11-2-3-12-23/h4,6,8-10,14-15H,2-3,5,7,11-13,16H2,1H3.
What are the key properties of 2-(3-methylphenoxy)-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone?
2-(3-methylphenoxy)-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone has a molecular weight of 414.53 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenoxy)-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone is sourced from PubChem (CID 26466084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).