[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate

C22H26N2O7S2 — CID 43026188

IUPAC[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
SMILESCc1ccc(S(=O)(=O)NCC(=O)OCC(=O)c2ccc3c(c2)CCCN3S(C)(=O)=O)cc1C
InChIInChI=1S/C22H26N2O7S2/c1-15-6-8-19(11-16(15)2)33(29,30)23-13-22(26)31-14-21(25)18-7-9-20-17(12-18)5-4-10-24(20)32(3,27)28/h6-9,11-12,23H,4-5,10,13-14H2,1-3H3
InChIKeyVKRRIMCDCIEVOB-UHFFFAOYSA-N
MW494.59 g/mol
LogP1.72
Rot. Bonds8

About [2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate

[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate (PubChem CID 43026188) has the molecular formula C22H26N2O7S2 and a molecular weight of 494.59 g/mol. Its IUPAC name is [2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate.

Molecular Properties

Compound Name[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
PubChem CID43026188
Molecular FormulaC22H26N2O7S2
Molecular Weight494.59 g/mol
Exact Mass494.12
IUPAC Name[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
SMILESCc1ccc(S(=O)(=O)NCC(=O)OCC(=O)c2ccc3c(c2)CCCN3S(C)(=O)=O)cc1C
InChIInChI=1S/C22H26N2O7S2/c1-15-6-8-19(11-16(15)2)33(29,30)23-13-22(26)31-14-21(25)18-7-9-20-17(12-18)5-4-10-24(20)32(3,27)28/h6-9,11-12,23H,4-5,10,13-14H2,1-3H3
InChIKeyVKRRIMCDCIEVOB-UHFFFAOYSA-N
XLogP1.72
TPSA126.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.59
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate with MolForge

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Related Compounds

[2-(3,4-difluorophenyl)-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7234491
[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 4-chlorobenzoate
CID 40734538
[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 4-ethylbenzoate
CID 46810302
[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 2-(1,3,5-trimethylpyrazol-4-yl)acetate
CID 37238543
[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] (2S)-2-(benzenesulfonamido)propanoate
CID 55927092
1-O-methyl 2-O-[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] benzene-1,2-dicarboxylate
CID 56506413
[2-(4-cyclohexylphenyl)-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 4210675
[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 3-phenoxypropanoate
CID 40756316
[2-(3,4-dimethylanilino)-2-oxoethyl] 1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylate
CID 9061322
[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] oxane-4-carboxylate
CID 55375047
[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate
CID 39811645
[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7569957

Frequently Asked Questions

What is the IUPAC name of [2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate?
The IUPAC name of [2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate (CID 43026188) is [2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate.
What is the SMILES notation for [2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate?
The canonical SMILES for [2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate is Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)c2ccc3c(c2)CCCN3S(C)(=O)=O)cc1C.
What is the InChIKey of [2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate?
The InChIKey is VKRRIMCDCIEVOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O7S2/c1-15-6-8-19(11-16(15)2)33(29,30)23-13-22(26)31-14-21(25)18-7-9-20-17(12-18)5-4-10-24(20)32(3,27)28/h6-9,11-12,23H,4-5,10,13-14H2,1-3H3.
What are the key properties of [2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate?
[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate has a molecular weight of 494.59 g/mol, XLogP of 1.72, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate is sourced from PubChem (CID 43026188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).