methyl 4-[(2-cyclohexyl-3-phenylquinolin-4-yl)-(furan-2-ylmethyl)sulfamoyl]benzoate

C34H32N2O5S — CID 132599368

IUPACmethyl 4-[(2-cyclohexyl-3-phenylquinolin-4-yl)-(furan-2-ylmethyl)sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N(Cc2ccco2)c2c(-c3ccccc3)c(C3CCCCC3)nc3ccccc23)cc1
InChIInChI=1S/C34H32N2O5S/c1-40-34(37)26-18-20-28(21-19-26)42(38,39)36(23-27-15-10-22-41-27)33-29-16-8-9-17-30(29)35-32(25-13-6-3-7-14-25)31(33)24-11-4-2-5-12-24/h2,4-5,8-12,15-22,25H,3,6-7,13-14,23H2,1H3
InChIKeyCPXAXDFSBCUDGM-UHFFFAOYSA-N
MW580.71 g/mol
LogP7.72
Rot. Bonds8

About methyl 4-[(2-cyclohexyl-3-phenylquinolin-4-yl)-(furan-2-ylmethyl)sulfamoyl]benzoate

methyl 4-[(2-cyclohexyl-3-phenylquinolin-4-yl)-(furan-2-ylmethyl)sulfamoyl]benzoate (PubChem CID 132599368) has the molecular formula C34H32N2O5S and a molecular weight of 580.71 g/mol. Its IUPAC name is methyl 4-[(2-cyclohexyl-3-phenylquinolin-4-yl)-(furan-2-ylmethyl)sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2-cyclohexyl-3-phenylquinolin-4-yl)-(furan-2-ylmethyl)sulfamoyl]benzoate
PubChem CID132599368
Molecular FormulaC34H32N2O5S
Molecular Weight580.71 g/mol
Exact Mass580.20
IUPAC Namemethyl 4-[(2-cyclohexyl-3-phenylquinolin-4-yl)-(furan-2-ylmethyl)sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N(Cc2ccco2)c2c(-c3ccccc3)c(C3CCCCC3)nc3ccccc23)cc1
InChIInChI=1S/C34H32N2O5S/c1-40-34(37)26-18-20-28(21-19-26)42(38,39)36(23-27-15-10-22-41-27)33-29-16-8-9-17-30(29)35-32(25-13-6-3-7-14-25)31(33)24-11-4-2-5-12-24/h2,4-5,8-12,15-22,25H,3,6-7,13-14,23H2,1H3
InChIKeyCPXAXDFSBCUDGM-UHFFFAOYSA-N
XLogP7.72
TPSA89.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.71
LogP ≤ 57.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-cyclohexyl-3-phenylquinolin-4-yl)-(furan-2-ylmethyl)sulfamoyl]benzoate?
The IUPAC name of methyl 4-[(2-cyclohexyl-3-phenylquinolin-4-yl)-(furan-2-ylmethyl)sulfamoyl]benzoate (CID 132599368) is methyl 4-[(2-cyclohexyl-3-phenylquinolin-4-yl)-(furan-2-ylmethyl)sulfamoyl]benzoate.
What is the SMILES notation for methyl 4-[(2-cyclohexyl-3-phenylquinolin-4-yl)-(furan-2-ylmethyl)sulfamoyl]benzoate?
The canonical SMILES for methyl 4-[(2-cyclohexyl-3-phenylquinolin-4-yl)-(furan-2-ylmethyl)sulfamoyl]benzoate is COC(=O)c1ccc(S(=O)(=O)N(Cc2ccco2)c2c(-c3ccccc3)c(C3CCCCC3)nc3ccccc23)cc1.
What is the InChIKey of methyl 4-[(2-cyclohexyl-3-phenylquinolin-4-yl)-(furan-2-ylmethyl)sulfamoyl]benzoate?
The InChIKey is CPXAXDFSBCUDGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N2O5S/c1-40-34(37)26-18-20-28(21-19-26)42(38,39)36(23-27-15-10-22-41-27)33-29-16-8-9-17-30(29)35-32(25-13-6-3-7-14-25)31(33)24-11-4-2-5-12-24/h2,4-5,8-12,15-22,25H,3,6-7,13-14,23H2,1H3.
What are the key properties of methyl 4-[(2-cyclohexyl-3-phenylquinolin-4-yl)-(furan-2-ylmethyl)sulfamoyl]benzoate?
methyl 4-[(2-cyclohexyl-3-phenylquinolin-4-yl)-(furan-2-ylmethyl)sulfamoyl]benzoate has a molecular weight of 580.71 g/mol, XLogP of 7.72, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-cyclohexyl-3-phenylquinolin-4-yl)-(furan-2-ylmethyl)sulfamoyl]benzoate is sourced from PubChem (CID 132599368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).