6-[[4-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]cyclohexyl]sulfamoyl]-N-(2-methoxyethyl)quinoline-2-carboxamide

C28H33FN4O5S — CID 90217022

IUPAC6-[[4-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]cyclohexyl]sulfamoyl]-N-(2-methoxyethyl)quinoline-2-carboxamide
SMILESCOCCNC(=O)c1ccc2cc(S(=O)(=O)NC3CCC(C(=O)N[C@H](C)c4ccc(F)cc4)CC3)ccc2n1
InChIInChI=1S/C28H33FN4O5S/c1-18(19-3-8-22(29)9-4-19)31-27(34)20-5-10-23(11-6-20)33-39(36,37)24-12-14-25-21(17-24)7-13-26(32-25)28(35)30-15-16-38-2/h3-4,7-9,12-14,17-18,20,23,33H,5-6,10-11,15-16H2,1-2H3,(H,30,35)(H,31,34)/t18-,20?,23?/m1/s1
InChIKeyHOZQWKWZSFLBQF-TWEIKEKHSA-N
MW556.66 g/mol
LogP3.46
Rot. Bonds10

About 6-[[4-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]cyclohexyl]sulfamoyl]-N-(2-methoxyethyl)quinoline-2-carboxamide

6-[[4-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]cyclohexyl]sulfamoyl]-N-(2-methoxyethyl)quinoline-2-carboxamide (PubChem CID 90217022) has the molecular formula C28H33FN4O5S and a molecular weight of 556.66 g/mol. Its IUPAC name is 6-[[4-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]cyclohexyl]sulfamoyl]-N-(2-methoxyethyl)quinoline-2-carboxamide.

Molecular Properties

Compound Name6-[[4-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]cyclohexyl]sulfamoyl]-N-(2-methoxyethyl)quinoline-2-carboxamide
PubChem CID90217022
Molecular FormulaC28H33FN4O5S
Molecular Weight556.66 g/mol
Exact Mass556.22
IUPAC Name6-[[4-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]cyclohexyl]sulfamoyl]-N-(2-methoxyethyl)quinoline-2-carboxamide
SMILESCOCCNC(=O)c1ccc2cc(S(=O)(=O)NC3CCC(C(=O)N[C@H](C)c4ccc(F)cc4)CC3)ccc2n1
InChIInChI=1S/C28H33FN4O5S/c1-18(19-3-8-22(29)9-4-19)31-27(34)20-5-10-23(11-6-20)33-39(36,37)24-12-14-25-21(17-24)7-13-26(32-25)28(35)30-15-16-38-2/h3-4,7-9,12-14,17-18,20,23,33H,5-6,10-11,15-16H2,1-2H3,(H,30,35)(H,31,34)/t18-,20?,23?/m1/s1
InChIKeyHOZQWKWZSFLBQF-TWEIKEKHSA-N
XLogP3.46
TPSA126.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.66
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6-[[4-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]cyclohexyl]sulfamoyl]-N-(2-methoxyethyl)quinoline-2-carboxamide with MolForge

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Related Compounds

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
4-[(2-cyclopropyl-1H-indol-6-yl)sulfonylamino]-N-[(1R)-1-(4-fluorophenyl)ethyl]cyclohexane-1-carboxamide
CID 90096658
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-[(4-acetamido-3-methylphenyl)sulfonylamino]-N-[(1R)-1-(4-fluorophenyl)ethyl]cyclohexane-1-carboxamide
CID 53239403
N-[(1R)-1-(4-fluorophenyl)ethyl]-4-[(2-pyrrolidin-2-yl-3H-benzimidazol-5-yl)sulfonylamino]cyclohexane-1-carboxamide
CID 66710182
methyl 7-[[4-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]cyclohexyl]sulfamoyl]-3,4-dihydro-2H-quinoxaline-1-carboxylate
CID 90216922
N-[(1R)-1-(4-fluorophenyl)ethyl]-4-[(4-pyridin-2-ylphenyl)sulfonylamino]cyclohexane-1-carboxamide
CID 58292066
4-(9H-fluoren-2-ylsulfonylamino)-N-[(1R)-1-(4-fluorophenyl)ethyl]cyclohexane-1-carboxamide
CID 90216895
4-[[(2R)-2-ethyl-1,2,3,4-tetrahydroquinolin-6-yl]sulfonylamino]-N-[(1R)-1-(4-fluorophenyl)ethyl]cyclohexane-1-carboxamide
CID 90217155

Frequently Asked Questions

What is the IUPAC name of 6-[[4-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]cyclohexyl]sulfamoyl]-N-(2-methoxyethyl)quinoline-2-carboxamide?
The IUPAC name of 6-[[4-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]cyclohexyl]sulfamoyl]-N-(2-methoxyethyl)quinoline-2-carboxamide (CID 90217022) is 6-[[4-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]cyclohexyl]sulfamoyl]-N-(2-methoxyethyl)quinoline-2-carboxamide.
What is the SMILES notation for 6-[[4-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]cyclohexyl]sulfamoyl]-N-(2-methoxyethyl)quinoline-2-carboxamide?
The canonical SMILES for 6-[[4-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]cyclohexyl]sulfamoyl]-N-(2-methoxyethyl)quinoline-2-carboxamide is COCCNC(=O)c1ccc2cc(S(=O)(=O)NC3CCC(C(=O)N[C@H](C)c4ccc(F)cc4)CC3)ccc2n1.
What is the InChIKey of 6-[[4-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]cyclohexyl]sulfamoyl]-N-(2-methoxyethyl)quinoline-2-carboxamide?
The InChIKey is HOZQWKWZSFLBQF-TWEIKEKHSA-N. The full InChI is InChI=1S/C28H33FN4O5S/c1-18(19-3-8-22(29)9-4-19)31-27(34)20-5-10-23(11-6-20)33-39(36,37)24-12-14-25-21(17-24)7-13-26(32-25)28(35)30-15-16-38-2/h3-4,7-9,12-14,17-18,20,23,33H,5-6,10-11,15-16H2,1-2H3,(H,30,35)(H,31,34)/t18-,20?,23?/m1/s1.
What are the key properties of 6-[[4-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]cyclohexyl]sulfamoyl]-N-(2-methoxyethyl)quinoline-2-carboxamide?
6-[[4-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]cyclohexyl]sulfamoyl]-N-(2-methoxyethyl)quinoline-2-carboxamide has a molecular weight of 556.66 g/mol, XLogP of 3.46, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]cyclohexyl]sulfamoyl]-N-(2-methoxyethyl)quinoline-2-carboxamide is sourced from PubChem (CID 90217022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).