ethyl 2-[(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)amino]-4-methylsulfonylbutanoate

C19H20Cl2N4O4S — CID 162749940

IUPACethyl 2-[(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)amino]-4-methylsulfonylbutanoate
SMILESCCOC(=O)C(CCS(C)(=O)=O)Nc1cc(-n2ccnc2)c2ccc(Cl)c(Cl)c2n1
InChIInChI=1S/C19H20Cl2N4O4S/c1-3-29-19(26)14(6-9-30(2,27)28)23-16-10-15(25-8-7-22-11-25)12-4-5-13(20)17(21)18(12)24-16/h4-5,7-8,10-11,14H,3,6,9H2,1-2H3,(H,23,24)
InChIKeyLJYORDAEPHGEER-UHFFFAOYSA-N
MW471.37 g/mol
LogP3.51
Rot. Bonds8

About ethyl 2-[(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)amino]-4-methylsulfonylbutanoate

ethyl 2-[(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)amino]-4-methylsulfonylbutanoate (PubChem CID 162749940) has the molecular formula C19H20Cl2N4O4S and a molecular weight of 471.37 g/mol. Its IUPAC name is ethyl 2-[(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)amino]-4-methylsulfonylbutanoate.

Molecular Properties

Compound Nameethyl 2-[(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)amino]-4-methylsulfonylbutanoate
PubChem CID162749940
Molecular FormulaC19H20Cl2N4O4S
Molecular Weight471.37 g/mol
Exact Mass470.06
IUPAC Nameethyl 2-[(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)amino]-4-methylsulfonylbutanoate
SMILESCCOC(=O)C(CCS(C)(=O)=O)Nc1cc(-n2ccnc2)c2ccc(Cl)c(Cl)c2n1
InChIInChI=1S/C19H20Cl2N4O4S/c1-3-29-19(26)14(6-9-30(2,27)28)23-16-10-15(25-8-7-22-11-25)12-4-5-13(20)17(21)18(12)24-16/h4-5,7-8,10-11,14H,3,6,9H2,1-2H3,(H,23,24)
InChIKeyLJYORDAEPHGEER-UHFFFAOYSA-N
XLogP3.51
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.37
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)amino]-4-methylsulfonylbutanoate with MolForge

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Related Compounds

(3S)-3-[(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)amino]butanoic acid
CID 162750197
2-[(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)amino]ethylphosphonic acid
CID 162750991
6-[(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)amino]hexanoic acid
CID 162751052
7-[(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)amino]heptanoic acid
CID 162751495
3-[3-[(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)amino]propoxy]propanoic acid
CID 162750476
4-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-2-methoxycarbonylpiperazine-1-carboxylic acid
CID 172749227
1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)pyrrole-2-carboxylic acid
CID 162751524
methyl (1R,3S,5R)-2-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-2-azabicyclo[3.1.0]hexane-3-carboxylate
CID 162751449
methyl (2S,5R)-3-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-3-azabicyclo[3.1.0]hexane-2-carboxylate
CID 167396014
2,7-dichloro-8-ethoxy-4-imidazol-1-ylquinoline
CID 162750276
[1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)pyrrolidin-3-yl]methanesulfonamide
CID 162751460
methyl (2R,3S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-3-fluoropyrrolidine-2-carboxylate
CID 162750893

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)amino]-4-methylsulfonylbutanoate?
The IUPAC name of ethyl 2-[(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)amino]-4-methylsulfonylbutanoate (CID 162749940) is ethyl 2-[(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)amino]-4-methylsulfonylbutanoate.
What is the SMILES notation for ethyl 2-[(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)amino]-4-methylsulfonylbutanoate?
The canonical SMILES for ethyl 2-[(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)amino]-4-methylsulfonylbutanoate is CCOC(=O)C(CCS(C)(=O)=O)Nc1cc(-n2ccnc2)c2ccc(Cl)c(Cl)c2n1.
What is the InChIKey of ethyl 2-[(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)amino]-4-methylsulfonylbutanoate?
The InChIKey is LJYORDAEPHGEER-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl2N4O4S/c1-3-29-19(26)14(6-9-30(2,27)28)23-16-10-15(25-8-7-22-11-25)12-4-5-13(20)17(21)18(12)24-16/h4-5,7-8,10-11,14H,3,6,9H2,1-2H3,(H,23,24).
What are the key properties of ethyl 2-[(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)amino]-4-methylsulfonylbutanoate?
ethyl 2-[(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)amino]-4-methylsulfonylbutanoate has a molecular weight of 471.37 g/mol, XLogP of 3.51, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)amino]-4-methylsulfonylbutanoate is sourced from PubChem (CID 162749940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).