methyl 3-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-[(4-fluorophenyl)methyl]sulfamoyl]benzoate

C27H25FN2O5S — CID 1162213

IUPACmethyl 3-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-[(4-fluorophenyl)methyl]sulfamoyl]benzoate
SMILESCOC(=O)c1cccc(S(=O)(=O)N(Cc2ccc(F)cc2)Cc2cc3c(C)ccc(C)c3[nH]c2=O)c1
InChIInChI=1S/C27H25FN2O5S/c1-17-7-8-18(2)25-24(17)14-21(26(31)29-25)16-30(15-19-9-11-22(28)12-10-19)36(33,34)23-6-4-5-20(13-23)27(32)35-3/h4-14H,15-16H2,1-3H3,(H,29,31)
InChIKeyRCMCZRSUJVYMNJ-UHFFFAOYSA-N
MW508.57 g/mol
LogP4.46
Rot. Bonds7

About methyl 3-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-[(4-fluorophenyl)methyl]sulfamoyl]benzoate

methyl 3-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-[(4-fluorophenyl)methyl]sulfamoyl]benzoate (PubChem CID 1162213) has the molecular formula C27H25FN2O5S and a molecular weight of 508.57 g/mol. Its IUPAC name is methyl 3-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-[(4-fluorophenyl)methyl]sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-[(4-fluorophenyl)methyl]sulfamoyl]benzoate
PubChem CID1162213
Molecular FormulaC27H25FN2O5S
Molecular Weight508.57 g/mol
Exact Mass508.15
IUPAC Namemethyl 3-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-[(4-fluorophenyl)methyl]sulfamoyl]benzoate
SMILESCOC(=O)c1cccc(S(=O)(=O)N(Cc2ccc(F)cc2)Cc2cc3c(C)ccc(C)c3[nH]c2=O)c1
InChIInChI=1S/C27H25FN2O5S/c1-17-7-8-18(2)25-24(17)14-21(26(31)29-25)16-30(15-19-9-11-22(28)12-10-19)36(33,34)23-6-4-5-20(13-23)27(32)35-3/h4-14H,15-16H2,1-3H3,(H,29,31)
InChIKeyRCMCZRSUJVYMNJ-UHFFFAOYSA-N
XLogP4.46
TPSA96.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.57
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-[(4-fluorophenyl)methyl]sulfamoyl]benzoate?
The IUPAC name of methyl 3-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-[(4-fluorophenyl)methyl]sulfamoyl]benzoate (CID 1162213) is methyl 3-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-[(4-fluorophenyl)methyl]sulfamoyl]benzoate.
What is the SMILES notation for methyl 3-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-[(4-fluorophenyl)methyl]sulfamoyl]benzoate?
The canonical SMILES for methyl 3-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-[(4-fluorophenyl)methyl]sulfamoyl]benzoate is COC(=O)c1cccc(S(=O)(=O)N(Cc2ccc(F)cc2)Cc2cc3c(C)ccc(C)c3[nH]c2=O)c1.
What is the InChIKey of methyl 3-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-[(4-fluorophenyl)methyl]sulfamoyl]benzoate?
The InChIKey is RCMCZRSUJVYMNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN2O5S/c1-17-7-8-18(2)25-24(17)14-21(26(31)29-25)16-30(15-19-9-11-22(28)12-10-19)36(33,34)23-6-4-5-20(13-23)27(32)35-3/h4-14H,15-16H2,1-3H3,(H,29,31).
What are the key properties of methyl 3-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-[(4-fluorophenyl)methyl]sulfamoyl]benzoate?
methyl 3-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-[(4-fluorophenyl)methyl]sulfamoyl]benzoate has a molecular weight of 508.57 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-[(4-fluorophenyl)methyl]sulfamoyl]benzoate is sourced from PubChem (CID 1162213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).