methyl 5-[ethyl(methylsulfonyl)amino]-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate

C21H21FN2O5S — CID 68819675

IUPACmethyl 5-[ethyl(methylsulfonyl)amino]-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate
SMILESCCN(c1cc(C(=O)OC)c(O)c2ncc(Cc3ccc(F)cc3)cc12)S(C)(=O)=O
InChIInChI=1S/C21H21FN2O5S/c1-4-24(30(3,27)28)18-11-17(21(26)29-2)20(25)19-16(18)10-14(12-23-19)9-13-5-7-15(22)8-6-13/h5-8,10-12,25H,4,9H2,1-3H3
InChIKeyXWICMTAJVCBFCX-UHFFFAOYSA-N
MW432.47 g/mol
LogP3.24
Rot. Bonds6

About methyl 5-[ethyl(methylsulfonyl)amino]-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate

methyl 5-[ethyl(methylsulfonyl)amino]-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate (PubChem CID 68819675) has the molecular formula C21H21FN2O5S and a molecular weight of 432.47 g/mol. Its IUPAC name is methyl 5-[ethyl(methylsulfonyl)amino]-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 5-[ethyl(methylsulfonyl)amino]-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate
PubChem CID68819675
Molecular FormulaC21H21FN2O5S
Molecular Weight432.47 g/mol
Exact Mass432.12
IUPAC Namemethyl 5-[ethyl(methylsulfonyl)amino]-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate
SMILESCCN(c1cc(C(=O)OC)c(O)c2ncc(Cc3ccc(F)cc3)cc12)S(C)(=O)=O
InChIInChI=1S/C21H21FN2O5S/c1-4-24(30(3,27)28)18-11-17(21(26)29-2)20(25)19-16(18)10-14(12-23-19)9-13-5-7-15(22)8-6-13/h5-8,10-12,25H,4,9H2,1-3H3
InChIKeyXWICMTAJVCBFCX-UHFFFAOYSA-N
XLogP3.24
TPSA96.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.47
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(methanesulfonamido)quinoline-7-carboxylate
CID 68821465
methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(2-methoxy-2-oxoacetyl)quinoline-7-carboxylate
CID 68820578
methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(methylaminocarbamoyl)quinoline-7-carboxylate
CID 68822421
methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[[methyl(methylcarbamoyl)amino]carbamoyl]quinoline-7-carboxylate
CID 68857767
methyl 5-(ethylcarbamoylamino)-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate
CID 91534837
methyl 5-[[2-(dimethylamino)-2-oxoethyl]carbamoyl]-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate
CID 59696420
methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[(2-methoxyacetyl)amino]quinoline-7-carboxylate
CID 59696459
methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(3-hydroxypropylcarbamoyl)quinoline-7-carboxylate
CID 59696263
methyl 5-[[(2S,3S)-1-(dimethylamino)-3-methyl-1-oxopentan-2-yl]carbamoyl]-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate
CID 68822148
ethane;methyl 5-ethyl-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-7-carboxylate
CID 142873059
methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(thiomorpholine-4-carbonyl)quinoline-7-carboxylate
CID 68820424
methyl 3-[(4-fluorophenyl)methyl]-5-[(furan-2-carbonylamino)carbamoyl]-8-hydroxyquinoline-7-carboxylate
CID 68819922

Frequently Asked Questions

What is the IUPAC name of methyl 5-[ethyl(methylsulfonyl)amino]-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate?
The IUPAC name of methyl 5-[ethyl(methylsulfonyl)amino]-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate (CID 68819675) is methyl 5-[ethyl(methylsulfonyl)amino]-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate.
What is the SMILES notation for methyl 5-[ethyl(methylsulfonyl)amino]-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate?
The canonical SMILES for methyl 5-[ethyl(methylsulfonyl)amino]-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate is CCN(c1cc(C(=O)OC)c(O)c2ncc(Cc3ccc(F)cc3)cc12)S(C)(=O)=O.
What is the InChIKey of methyl 5-[ethyl(methylsulfonyl)amino]-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate?
The InChIKey is XWICMTAJVCBFCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O5S/c1-4-24(30(3,27)28)18-11-17(21(26)29-2)20(25)19-16(18)10-14(12-23-19)9-13-5-7-15(22)8-6-13/h5-8,10-12,25H,4,9H2,1-3H3.
What are the key properties of methyl 5-[ethyl(methylsulfonyl)amino]-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate?
methyl 5-[ethyl(methylsulfonyl)amino]-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate has a molecular weight of 432.47 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[ethyl(methylsulfonyl)amino]-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate is sourced from PubChem (CID 68819675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).