2-methylpropyl 7-[[4-[1-(4-fluorophenyl)ethylcarbamoyl]cyclohexyl]sulfamoyl]-4,4-dimethyl-2,3-dihydroquinoline-1-carboxylate

C31H42FN3O5S — CID 90216854

IUPAC2-methylpropyl 7-[[4-[1-(4-fluorophenyl)ethylcarbamoyl]cyclohexyl]sulfamoyl]-4,4-dimethyl-2,3-dihydroquinoline-1-carboxylate
SMILESCC(C)COC(=O)N1CCC(C)(C)c2ccc(S(=O)(=O)NC3CCC(C(=O)NC(C)c4ccc(F)cc4)CC3)cc21
InChIInChI=1S/C31H42FN3O5S/c1-20(2)19-40-30(37)35-17-16-31(4,5)27-15-14-26(18-28(27)35)41(38,39)34-25-12-8-23(9-13-25)29(36)33-21(3)22-6-10-24(32)11-7-22/h6-7,10-11,14-15,18,20-21,23,25,34H,8-9,12-13,16-17,19H2,1-5H3,(H,33,36)
InChIKeyVZWSJXLEQOURTO-UHFFFAOYSA-N
MW587.76 g/mol
LogP5.82
Rot. Bonds8

About 2-methylpropyl 7-[[4-[1-(4-fluorophenyl)ethylcarbamoyl]cyclohexyl]sulfamoyl]-4,4-dimethyl-2,3-dihydroquinoline-1-carboxylate

2-methylpropyl 7-[[4-[1-(4-fluorophenyl)ethylcarbamoyl]cyclohexyl]sulfamoyl]-4,4-dimethyl-2,3-dihydroquinoline-1-carboxylate (PubChem CID 90216854) has the molecular formula C31H42FN3O5S and a molecular weight of 587.76 g/mol. Its IUPAC name is 2-methylpropyl 7-[[4-[1-(4-fluorophenyl)ethylcarbamoyl]cyclohexyl]sulfamoyl]-4,4-dimethyl-2,3-dihydroquinoline-1-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 7-[[4-[1-(4-fluorophenyl)ethylcarbamoyl]cyclohexyl]sulfamoyl]-4,4-dimethyl-2,3-dihydroquinoline-1-carboxylate
PubChem CID90216854
Molecular FormulaC31H42FN3O5S
Molecular Weight587.76 g/mol
Exact Mass587.28
IUPAC Name2-methylpropyl 7-[[4-[1-(4-fluorophenyl)ethylcarbamoyl]cyclohexyl]sulfamoyl]-4,4-dimethyl-2,3-dihydroquinoline-1-carboxylate
SMILESCC(C)COC(=O)N1CCC(C)(C)c2ccc(S(=O)(=O)NC3CCC(C(=O)NC(C)c4ccc(F)cc4)CC3)cc21
InChIInChI=1S/C31H42FN3O5S/c1-20(2)19-40-30(37)35-17-16-31(4,5)27-15-14-26(18-28(27)35)41(38,39)34-25-12-8-23(9-13-25)29(36)33-21(3)22-6-10-24(32)11-7-22/h6-7,10-11,14-15,18,20-21,23,25,34H,8-9,12-13,16-17,19H2,1-5H3,(H,33,36)
InChIKeyVZWSJXLEQOURTO-UHFFFAOYSA-N
XLogP5.82
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.76
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-methylpropyl 7-[[4-[1-(4-fluorophenyl)ethylcarbamoyl]cyclohexyl]sulfamoyl]-4,4-dimethyl-2,3-dihydroquinoline-1-carboxylate with MolForge

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Related Compounds

methyl 7-[[4-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]cyclohexyl]sulfamoyl]-3,4-dihydro-2H-quinoxaline-1-carboxylate
CID 90216922
4-(9H-fluoren-2-ylsulfonylamino)-N-[(1R)-1-(4-fluorophenyl)ethyl]cyclohexane-1-carboxamide
CID 90216895
4-[(4-acetamido-3-methylphenyl)sulfonylamino]-N-[(1R)-1-(4-fluorophenyl)ethyl]cyclohexane-1-carboxamide
CID 53239403
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-[(2-ethynyl-1H-indol-6-yl)sulfonylamino]-N-[1-(4-fluorophenyl)ethyl]cyclohexane-1-carboxamide
CID 129275319
N-[(1R)-1-(4-fluorophenyl)ethyl]-4-[(4-pyridin-4-ylphenyl)sulfonylamino]cyclohexane-1-carboxamide
CID 58292025
N-[1-(4-fluorophenyl)ethyl]-4-[(4-pyridin-4-ylphenyl)sulfonylamino]cyclohexane-1-carboxamide
CID 76743565
[4-[6-[[4-[1-(4-fluorophenyl)ethylcarbamoyl]cyclohexyl]sulfamoyl]-1H-indol-2-yl]phenyl]methyl 3-methylbutanoate
CID 77241142
[4-[6-[[4-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]cyclohexyl]sulfamoyl]-1H-indol-2-yl]phenyl]methyl 3-methylbutanoate
CID 67208455
4-[[(2R)-2-ethyl-1,2,3,4-tetrahydroquinolin-6-yl]sulfonylamino]-N-[(1R)-1-(4-fluorophenyl)ethyl]cyclohexane-1-carboxamide
CID 90217155
4-[[6-(dimethylamino)-3-pyridinyl]sulfonylamino]-N-[(1R)-1-(4-fluorophenyl)ethyl]cyclohexane-1-carboxamide
CID 58292231

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 7-[[4-[1-(4-fluorophenyl)ethylcarbamoyl]cyclohexyl]sulfamoyl]-4,4-dimethyl-2,3-dihydroquinoline-1-carboxylate?
The IUPAC name of 2-methylpropyl 7-[[4-[1-(4-fluorophenyl)ethylcarbamoyl]cyclohexyl]sulfamoyl]-4,4-dimethyl-2,3-dihydroquinoline-1-carboxylate (CID 90216854) is 2-methylpropyl 7-[[4-[1-(4-fluorophenyl)ethylcarbamoyl]cyclohexyl]sulfamoyl]-4,4-dimethyl-2,3-dihydroquinoline-1-carboxylate.
What is the SMILES notation for 2-methylpropyl 7-[[4-[1-(4-fluorophenyl)ethylcarbamoyl]cyclohexyl]sulfamoyl]-4,4-dimethyl-2,3-dihydroquinoline-1-carboxylate?
The canonical SMILES for 2-methylpropyl 7-[[4-[1-(4-fluorophenyl)ethylcarbamoyl]cyclohexyl]sulfamoyl]-4,4-dimethyl-2,3-dihydroquinoline-1-carboxylate is CC(C)COC(=O)N1CCC(C)(C)c2ccc(S(=O)(=O)NC3CCC(C(=O)NC(C)c4ccc(F)cc4)CC3)cc21.
What is the InChIKey of 2-methylpropyl 7-[[4-[1-(4-fluorophenyl)ethylcarbamoyl]cyclohexyl]sulfamoyl]-4,4-dimethyl-2,3-dihydroquinoline-1-carboxylate?
The InChIKey is VZWSJXLEQOURTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42FN3O5S/c1-20(2)19-40-30(37)35-17-16-31(4,5)27-15-14-26(18-28(27)35)41(38,39)34-25-12-8-23(9-13-25)29(36)33-21(3)22-6-10-24(32)11-7-22/h6-7,10-11,14-15,18,20-21,23,25,34H,8-9,12-13,16-17,19H2,1-5H3,(H,33,36).
What are the key properties of 2-methylpropyl 7-[[4-[1-(4-fluorophenyl)ethylcarbamoyl]cyclohexyl]sulfamoyl]-4,4-dimethyl-2,3-dihydroquinoline-1-carboxylate?
2-methylpropyl 7-[[4-[1-(4-fluorophenyl)ethylcarbamoyl]cyclohexyl]sulfamoyl]-4,4-dimethyl-2,3-dihydroquinoline-1-carboxylate has a molecular weight of 587.76 g/mol, XLogP of 5.82, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 7-[[4-[1-(4-fluorophenyl)ethylcarbamoyl]cyclohexyl]sulfamoyl]-4,4-dimethyl-2,3-dihydroquinoline-1-carboxylate is sourced from PubChem (CID 90216854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).