ethyl 4-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-6-fluoro-4a,8a-dihydroquinoline-3-carboxylate

C24H24FN5O4S — CID 143326838

IUPACethyl 4-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-6-fluoro-4a,8a-dihydroquinoline-3-carboxylate
SMILESCCOC(=O)C1=C(Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)C2C=C(F)C=CC2N=C1
InChIInChI=1S/C24H24FN5O4S/c1-4-34-23(31)20-13-26-21-10-5-16(25)12-19(21)22(20)29-17-6-8-18(9-7-17)35(32,33)30-24-27-14(2)11-15(3)28-24/h5-13,19,21,29H,4H2,1-3H3,(H,27,28,30)
InChIKeyRZMBSUPVTCNZMB-UHFFFAOYSA-N
MW497.55 g/mol
LogP3.62
Rot. Bonds7

About ethyl 4-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-6-fluoro-4a,8a-dihydroquinoline-3-carboxylate

ethyl 4-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-6-fluoro-4a,8a-dihydroquinoline-3-carboxylate (PubChem CID 143326838) has the molecular formula C24H24FN5O4S and a molecular weight of 497.55 g/mol. Its IUPAC name is ethyl 4-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-6-fluoro-4a,8a-dihydroquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-6-fluoro-4a,8a-dihydroquinoline-3-carboxylate
PubChem CID143326838
Molecular FormulaC24H24FN5O4S
Molecular Weight497.55 g/mol
Exact Mass497.15
IUPAC Nameethyl 4-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-6-fluoro-4a,8a-dihydroquinoline-3-carboxylate
SMILESCCOC(=O)C1=C(Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)C2C=C(F)C=CC2N=C1
InChIInChI=1S/C24H24FN5O4S/c1-4-34-23(31)20-13-26-21-10-5-16(25)12-19(21)22(20)29-17-6-8-18(9-7-17)35(32,33)30-24-27-14(2)11-15(3)28-24/h5-13,19,21,29H,4H2,1-3H3,(H,27,28,30)
InChIKeyRZMBSUPVTCNZMB-UHFFFAOYSA-N
XLogP3.62
TPSA122.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.55
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-6-fluoro-4a,8a-dihydroquinoline-3-carboxylate?
The IUPAC name of ethyl 4-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-6-fluoro-4a,8a-dihydroquinoline-3-carboxylate (CID 143326838) is ethyl 4-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-6-fluoro-4a,8a-dihydroquinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-6-fluoro-4a,8a-dihydroquinoline-3-carboxylate?
The canonical SMILES for ethyl 4-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-6-fluoro-4a,8a-dihydroquinoline-3-carboxylate is CCOC(=O)C1=C(Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)C2C=C(F)C=CC2N=C1.
What is the InChIKey of ethyl 4-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-6-fluoro-4a,8a-dihydroquinoline-3-carboxylate?
The InChIKey is RZMBSUPVTCNZMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN5O4S/c1-4-34-23(31)20-13-26-21-10-5-16(25)12-19(21)22(20)29-17-6-8-18(9-7-17)35(32,33)30-24-27-14(2)11-15(3)28-24/h5-13,19,21,29H,4H2,1-3H3,(H,27,28,30).
What are the key properties of ethyl 4-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-6-fluoro-4a,8a-dihydroquinoline-3-carboxylate?
ethyl 4-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-6-fluoro-4a,8a-dihydroquinoline-3-carboxylate has a molecular weight of 497.55 g/mol, XLogP of 3.62, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-6-fluoro-4a,8a-dihydroquinoline-3-carboxylate is sourced from PubChem (CID 143326838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).