methyl 7-[[4-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]cyclohexyl]sulfamoyl]-3,4-dihydro-2H-quinoxaline-1-carboxylate

C25H31FN4O5S — CID 90216922

IUPACmethyl 7-[[4-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]cyclohexyl]sulfamoyl]-3,4-dihydro-2H-quinoxaline-1-carboxylate
SMILESCOC(=O)N1CCNc2ccc(S(=O)(=O)NC3CCC(C(=O)N[C@H](C)c4ccc(F)cc4)CC3)cc21
InChIInChI=1S/C25H31FN4O5S/c1-16(17-3-7-19(26)8-4-17)28-24(31)18-5-9-20(10-6-18)29-36(33,34)21-11-12-22-23(15-21)30(14-13-27-22)25(32)35-2/h3-4,7-8,11-12,15-16,18,20,27,29H,5-6,9-10,13-14H2,1-2H3,(H,28,31)/t16-,18?,20?/m1/s1
InChIKeyZDBORRILYFNOGO-PPDQVPDSSA-N
MW518.61 g/mol
LogP3.54
Rot. Bonds6

About methyl 7-[[4-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]cyclohexyl]sulfamoyl]-3,4-dihydro-2H-quinoxaline-1-carboxylate

methyl 7-[[4-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]cyclohexyl]sulfamoyl]-3,4-dihydro-2H-quinoxaline-1-carboxylate (PubChem CID 90216922) has the molecular formula C25H31FN4O5S and a molecular weight of 518.61 g/mol. Its IUPAC name is methyl 7-[[4-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]cyclohexyl]sulfamoyl]-3,4-dihydro-2H-quinoxaline-1-carboxylate.

Molecular Properties

Compound Namemethyl 7-[[4-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]cyclohexyl]sulfamoyl]-3,4-dihydro-2H-quinoxaline-1-carboxylate
PubChem CID90216922
Molecular FormulaC25H31FN4O5S
Molecular Weight518.61 g/mol
Exact Mass518.20
IUPAC Namemethyl 7-[[4-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]cyclohexyl]sulfamoyl]-3,4-dihydro-2H-quinoxaline-1-carboxylate
SMILESCOC(=O)N1CCNc2ccc(S(=O)(=O)NC3CCC(C(=O)N[C@H](C)c4ccc(F)cc4)CC3)cc21
InChIInChI=1S/C25H31FN4O5S/c1-16(17-3-7-19(26)8-4-17)28-24(31)18-5-9-20(10-6-18)29-36(33,34)21-11-12-22-23(15-21)30(14-13-27-22)25(32)35-2/h3-4,7-8,11-12,15-16,18,20,27,29H,5-6,9-10,13-14H2,1-2H3,(H,28,31)/t16-,18?,20?/m1/s1
InChIKeyZDBORRILYFNOGO-PPDQVPDSSA-N
XLogP3.54
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.61
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl 7-[[4-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]cyclohexyl]sulfamoyl]-3,4-dihydro-2H-quinoxaline-1-carboxylate with MolForge

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Related Compounds

2-methylpropyl 7-[[4-[1-(4-fluorophenyl)ethylcarbamoyl]cyclohexyl]sulfamoyl]-4,4-dimethyl-2,3-dihydroquinoline-1-carboxylate
CID 90216854
4-[(4-acetamido-3-methylphenyl)sulfonylamino]-N-[(1R)-1-(4-fluorophenyl)ethyl]cyclohexane-1-carboxamide
CID 53239403
N-[1-(4-fluorophenyl)ethyl]-4-[(4-pyridin-4-ylphenyl)sulfonylamino]cyclohexane-1-carboxamide
CID 76743565
N-[(1R)-1-(4-fluorophenyl)ethyl]-4-[(4-pyridin-4-ylphenyl)sulfonylamino]cyclohexane-1-carboxamide
CID 58292025
4-[(2-ethynyl-1H-indol-6-yl)sulfonylamino]-N-[1-(4-fluorophenyl)ethyl]cyclohexane-1-carboxamide
CID 129275319
4-[[(2R)-2-ethyl-1,2,3,4-tetrahydroquinolin-6-yl]sulfonylamino]-N-[(1R)-1-(4-fluorophenyl)ethyl]cyclohexane-1-carboxamide
CID 90217155
N-[(1R)-1-(4-fluorophenyl)ethyl]-4-(1H-indol-5-ylsulfonylamino)cyclohexane-1-carboxamide
CID 58074371
4-[(1,2-dimethylbenzimidazol-5-yl)sulfonylamino]-N-[(1R)-1-(4-fluorophenyl)ethyl]cyclohexane-1-carboxamide
CID 56639932
4-(9H-fluoren-2-ylsulfonylamino)-N-[(1R)-1-(4-fluorophenyl)ethyl]cyclohexane-1-carboxamide
CID 90216895
4-[(2-cyclopropyl-1H-indol-6-yl)sulfonylamino]-N-[(1R)-1-(4-fluorophenyl)ethyl]cyclohexane-1-carboxamide
CID 90096658
6-[[4-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]cyclohexyl]sulfamoyl]-N-(2-methoxyethyl)quinoline-2-carboxamide
CID 90217022
N-[(1R)-1-(4-fluorophenyl)ethyl]-4-[(4-pyridin-2-ylphenyl)sulfonylamino]cyclohexane-1-carboxamide
CID 58292066

Frequently Asked Questions

What is the IUPAC name of methyl 7-[[4-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]cyclohexyl]sulfamoyl]-3,4-dihydro-2H-quinoxaline-1-carboxylate?
The IUPAC name of methyl 7-[[4-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]cyclohexyl]sulfamoyl]-3,4-dihydro-2H-quinoxaline-1-carboxylate (CID 90216922) is methyl 7-[[4-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]cyclohexyl]sulfamoyl]-3,4-dihydro-2H-quinoxaline-1-carboxylate.
What is the SMILES notation for methyl 7-[[4-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]cyclohexyl]sulfamoyl]-3,4-dihydro-2H-quinoxaline-1-carboxylate?
The canonical SMILES for methyl 7-[[4-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]cyclohexyl]sulfamoyl]-3,4-dihydro-2H-quinoxaline-1-carboxylate is COC(=O)N1CCNc2ccc(S(=O)(=O)NC3CCC(C(=O)N[C@H](C)c4ccc(F)cc4)CC3)cc21.
What is the InChIKey of methyl 7-[[4-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]cyclohexyl]sulfamoyl]-3,4-dihydro-2H-quinoxaline-1-carboxylate?
The InChIKey is ZDBORRILYFNOGO-PPDQVPDSSA-N. The full InChI is InChI=1S/C25H31FN4O5S/c1-16(17-3-7-19(26)8-4-17)28-24(31)18-5-9-20(10-6-18)29-36(33,34)21-11-12-22-23(15-21)30(14-13-27-22)25(32)35-2/h3-4,7-8,11-12,15-16,18,20,27,29H,5-6,9-10,13-14H2,1-2H3,(H,28,31)/t16-,18?,20?/m1/s1.
What are the key properties of methyl 7-[[4-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]cyclohexyl]sulfamoyl]-3,4-dihydro-2H-quinoxaline-1-carboxylate?
methyl 7-[[4-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]cyclohexyl]sulfamoyl]-3,4-dihydro-2H-quinoxaline-1-carboxylate has a molecular weight of 518.61 g/mol, XLogP of 3.54, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[[4-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]cyclohexyl]sulfamoyl]-3,4-dihydro-2H-quinoxaline-1-carboxylate is sourced from PubChem (CID 90216922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).