ethyl 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate

C18H22N2O4S — CID 20923333

IUPACethyl 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N1CCCc2ccccc21
InChIInChI=1S/C18H22N2O4S/c1-4-24-18(21)16-12(2)19-13(3)17(16)25(22,23)20-11-7-9-14-8-5-6-10-15(14)20/h5-6,8,10,19H,4,7,9,11H2,1-3H3
InChIKeyJJAGHFFSVVWPKC-UHFFFAOYSA-N
MW362.45 g/mol
LogP2.95
Rot. Bonds4

About ethyl 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate

ethyl 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 20923333) has the molecular formula C18H22N2O4S and a molecular weight of 362.45 g/mol. Its IUPAC name is ethyl 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID20923333
Molecular FormulaC18H22N2O4S
Molecular Weight362.45 g/mol
Exact Mass362.13
IUPAC Nameethyl 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N1CCCc2ccccc21
InChIInChI=1S/C18H22N2O4S/c1-4-24-18(21)16-12(2)19-13(3)17(16)25(22,23)20-11-7-9-14-8-5-6-10-15(14)20/h5-6,8,10,19H,4,7,9,11H2,1-3H3
InChIKeyJJAGHFFSVVWPKC-UHFFFAOYSA-N
XLogP2.95
TPSA79.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[2-[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 2426968
ethyl 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 7938499
ethyl 4-[[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfamoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 20938423
5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-6-methyl-1H-pyrimidine-2,4-dione
CID 6624044
ethyl 4-[[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]carbamothioylamino]benzoate
CID 25237394
ethyl 5-[(Z)-[5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-2-oxo-1H-indol-3-ylidene]methyl]-2-methyl-4-[3-(4-methylpiperazin-1-yl)propyl]-1H-pyrrole-3-carboxylate
CID 58779590
4-O-[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 3347334
ethyl 2,5-dimethyl-4-(2-methylpiperidin-1-yl)sulfonyl-1H-pyrrole-3-carboxylate
CID 53298960
1-methylsulfonyl-3,4-dihydro-2H-quinoline
CID 669103
ethyl N-[2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]carbamate
CID 58794318
cyanomethyl 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 3487465
methyl 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-1-benzothiophene-2-carboxylate
CID 20944639

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate (CID 20923333) is ethyl 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N1CCCc2ccccc21.
What is the InChIKey of ethyl 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is JJAGHFFSVVWPKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4S/c1-4-24-18(21)16-12(2)19-13(3)17(16)25(22,23)20-11-7-9-14-8-5-6-10-15(14)20/h5-6,8,10,19H,4,7,9,11H2,1-3H3.
What are the key properties of ethyl 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 362.45 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 20923333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).