methyl 3,3-dimethyl-2-[3-(methylsulfonylcarbamoyl)phenyl]-2,4-dihydro-1H-quinoline-6-carboxylate

C21H24N2O5S — CID 67441518

IUPACmethyl 3,3-dimethyl-2-[3-(methylsulfonylcarbamoyl)phenyl]-2,4-dihydro-1H-quinoline-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CC(C)(C)C(c1cccc(C(=O)NS(C)(=O)=O)c1)N2
InChIInChI=1S/C21H24N2O5S/c1-21(2)12-16-11-15(20(25)28-3)8-9-17(16)22-18(21)13-6-5-7-14(10-13)19(24)23-29(4,26)27/h5-11,18,22H,12H2,1-4H3,(H,23,24)
InChIKeyDRIAAXNRGKMHIM-UHFFFAOYSA-N
MW416.50 g/mol
LogP2.90
Rot. Bonds4

About methyl 3,3-dimethyl-2-[3-(methylsulfonylcarbamoyl)phenyl]-2,4-dihydro-1H-quinoline-6-carboxylate

methyl 3,3-dimethyl-2-[3-(methylsulfonylcarbamoyl)phenyl]-2,4-dihydro-1H-quinoline-6-carboxylate (PubChem CID 67441518) has the molecular formula C21H24N2O5S and a molecular weight of 416.50 g/mol. Its IUPAC name is methyl 3,3-dimethyl-2-[3-(methylsulfonylcarbamoyl)phenyl]-2,4-dihydro-1H-quinoline-6-carboxylate.

Molecular Properties

Compound Namemethyl 3,3-dimethyl-2-[3-(methylsulfonylcarbamoyl)phenyl]-2,4-dihydro-1H-quinoline-6-carboxylate
PubChem CID67441518
Molecular FormulaC21H24N2O5S
Molecular Weight416.50 g/mol
Exact Mass416.14
IUPAC Namemethyl 3,3-dimethyl-2-[3-(methylsulfonylcarbamoyl)phenyl]-2,4-dihydro-1H-quinoline-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CC(C)(C)C(c1cccc(C(=O)NS(C)(=O)=O)c1)N2
InChIInChI=1S/C21H24N2O5S/c1-21(2)12-16-11-15(20(25)28-3)8-9-17(16)22-18(21)13-6-5-7-14(10-13)19(24)23-29(4,26)27/h5-11,18,22H,12H2,1-4H3,(H,23,24)
InChIKeyDRIAAXNRGKMHIM-UHFFFAOYSA-N
XLogP2.90
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[3-(1-methoxy-2-methyl-1-oxopropan-2-yl)oxyphenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylate
CID 67439980
2-(3-methoxy-5-morpholin-4-ylphenyl)-3,3-dimethyl-N-methylsulfonyl-2,4-dihydro-1H-quinoline-6-carboxamide
CID 53491763
methyl 2-(3-bromo-5-fluorophenyl)-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylate
CID 67441305
2-(N-benzoylanilino)-3,3-dimethyl-N-methylsulfonyl-2,4-dihydro-1H-quinoline-6-carboxamide
CID 123167303
ethyl 3,3-dimethyl-2-[3-[methylcarbamoyl(propan-2-yl)amino]phenyl]-2,4-dihydro-1H-quinoline-6-carboxylate
CID 123460417
ethyl 3,3-dimethyl-2-[3-[4-(propan-2-ylcarbamoyl)phenyl]phenyl]-2,4-dihydro-1H-quinoline-6-carboxylate
CID 67442852
N-tert-butyl-4-[3-[3,3-dimethyl-6-(2-methylsulfonylacetyl)-2,4-dihydro-1H-quinolin-2-yl]phenyl]benzamide
CID 163553534
N-cyclopropylsulfonyl-2-(4-fluoro-3-morpholin-4-ylphenyl)-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxamide
CID 53491693
methyl 2-(3-bromophenyl)-8-chloro-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylate
CID 67441602
2-[3-[(4-acetamidophenyl)sulfonylamino]phenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid
CID 67441012
2-[4-fluoro-3-[(3-fluorophenyl)sulfonylamino]phenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid
CID 67440485
3,3-dimethyl-2-[3-[(1-methylpyrrolidin-3-yl)sulfamoyl]phenyl]-2,4-dihydro-1H-quinoline-6-carboxylic acid
CID 67440389

Frequently Asked Questions

What is the IUPAC name of methyl 3,3-dimethyl-2-[3-(methylsulfonylcarbamoyl)phenyl]-2,4-dihydro-1H-quinoline-6-carboxylate?
The IUPAC name of methyl 3,3-dimethyl-2-[3-(methylsulfonylcarbamoyl)phenyl]-2,4-dihydro-1H-quinoline-6-carboxylate (CID 67441518) is methyl 3,3-dimethyl-2-[3-(methylsulfonylcarbamoyl)phenyl]-2,4-dihydro-1H-quinoline-6-carboxylate.
What is the SMILES notation for methyl 3,3-dimethyl-2-[3-(methylsulfonylcarbamoyl)phenyl]-2,4-dihydro-1H-quinoline-6-carboxylate?
The canonical SMILES for methyl 3,3-dimethyl-2-[3-(methylsulfonylcarbamoyl)phenyl]-2,4-dihydro-1H-quinoline-6-carboxylate is COC(=O)c1ccc2c(c1)CC(C)(C)C(c1cccc(C(=O)NS(C)(=O)=O)c1)N2.
What is the InChIKey of methyl 3,3-dimethyl-2-[3-(methylsulfonylcarbamoyl)phenyl]-2,4-dihydro-1H-quinoline-6-carboxylate?
The InChIKey is DRIAAXNRGKMHIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5S/c1-21(2)12-16-11-15(20(25)28-3)8-9-17(16)22-18(21)13-6-5-7-14(10-13)19(24)23-29(4,26)27/h5-11,18,22H,12H2,1-4H3,(H,23,24).
What are the key properties of methyl 3,3-dimethyl-2-[3-(methylsulfonylcarbamoyl)phenyl]-2,4-dihydro-1H-quinoline-6-carboxylate?
methyl 3,3-dimethyl-2-[3-(methylsulfonylcarbamoyl)phenyl]-2,4-dihydro-1H-quinoline-6-carboxylate has a molecular weight of 416.50 g/mol, XLogP of 2.90, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3-dimethyl-2-[3-(methylsulfonylcarbamoyl)phenyl]-2,4-dihydro-1H-quinoline-6-carboxylate is sourced from PubChem (CID 67441518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).