[2-phenyl-4-(3-phenylpropylcarbamoyl)quinolin-3-yl] propane-1-sulfonate

C28H28N2O4S — CID 87756208

IUPAC[2-phenyl-4-(3-phenylpropylcarbamoyl)quinolin-3-yl] propane-1-sulfonate
SMILESCCCS(=O)(=O)Oc1c(-c2ccccc2)nc2ccccc2c1C(=O)NCCCc1ccccc1
InChIInChI=1S/C28H28N2O4S/c1-2-20-35(32,33)34-27-25(28(31)29-19-11-14-21-12-5-3-6-13-21)23-17-9-10-18-24(23)30-26(27)22-15-7-4-8-16-22/h3-10,12-13,15-18H,2,11,14,19-20H2,1H3,(H,29,31)
InChIKeyKSMHFUVRHKSFIV-UHFFFAOYSA-N
MW488.61 g/mol
LogP5.38
Rot. Bonds10

About [2-phenyl-4-(3-phenylpropylcarbamoyl)quinolin-3-yl] propane-1-sulfonate

[2-phenyl-4-(3-phenylpropylcarbamoyl)quinolin-3-yl] propane-1-sulfonate (PubChem CID 87756208) has the molecular formula C28H28N2O4S and a molecular weight of 488.61 g/mol. Its IUPAC name is [2-phenyl-4-(3-phenylpropylcarbamoyl)quinolin-3-yl] propane-1-sulfonate.

Molecular Properties

Compound Name[2-phenyl-4-(3-phenylpropylcarbamoyl)quinolin-3-yl] propane-1-sulfonate
PubChem CID87756208
Molecular FormulaC28H28N2O4S
Molecular Weight488.61 g/mol
Exact Mass488.18
IUPAC Name[2-phenyl-4-(3-phenylpropylcarbamoyl)quinolin-3-yl] propane-1-sulfonate
SMILESCCCS(=O)(=O)Oc1c(-c2ccccc2)nc2ccccc2c1C(=O)NCCCc1ccccc1
InChIInChI=1S/C28H28N2O4S/c1-2-20-35(32,33)34-27-25(28(31)29-19-11-14-21-12-5-3-6-13-21)23-17-9-10-18-24(23)30-26(27)22-15-7-4-8-16-22/h3-10,12-13,15-18H,2,11,14,19-20H2,1H3,(H,29,31)
InChIKeyKSMHFUVRHKSFIV-UHFFFAOYSA-N
XLogP5.38
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.61
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[2-phenyl-4-(3-phenylpropylcarbamoyl)quinolin-3-yl] 2,2,2-trifluoroethanesulfonate
CID 87756539
[2-phenyl-4-(3-phenylpropylcarbamoyl)quinolin-3-yl] 3-hydroxy-2-phenylquinoline-4-carboxylate
CID 54085349
3-(methylsulfinylmethyl)-2-phenyl-N-(3-phenylpropyl)quinoline-4-carboxamide
CID 69292079
N-heptyl-3-methyl-2-(4-methylphenyl)quinoline-4-carboxamide
CID 4124250
2-phenyl-3-(propylsulfonylamino)quinoline-4-carboxylic acid
CID 68702928
2-(4-methoxyphenyl)-3-methyl-N-(2-phenylethyl)quinoline-4-carboxamide
CID 5197457
N-pentyl-2,3-diphenylquinoxaline-6-carboxamide
CID 43853055
N-(4-butylphenyl)-2-(4-methoxyphenyl)-3-methylquinoline-4-carboxamide
CID 4608973
ethyl 4-pentyl-2-phenylquinoline-3-carboxylate
CID 45141730
N-dodecyl-2-phenylquinoline-4-carboxamide
CID 4169141
3-ethyl-2-phenyl-N-(4-phenylbutan-2-yl)quinoline-4-carboxamide
CID 4282482
2,4,6-tridodecoxy-3,5-bis(2-phenylethylcarbamoyl)benzoic acid
CID 101242341

Frequently Asked Questions

What is the IUPAC name of [2-phenyl-4-(3-phenylpropylcarbamoyl)quinolin-3-yl] propane-1-sulfonate?
The IUPAC name of [2-phenyl-4-(3-phenylpropylcarbamoyl)quinolin-3-yl] propane-1-sulfonate (CID 87756208) is [2-phenyl-4-(3-phenylpropylcarbamoyl)quinolin-3-yl] propane-1-sulfonate.
What is the SMILES notation for [2-phenyl-4-(3-phenylpropylcarbamoyl)quinolin-3-yl] propane-1-sulfonate?
The canonical SMILES for [2-phenyl-4-(3-phenylpropylcarbamoyl)quinolin-3-yl] propane-1-sulfonate is CCCS(=O)(=O)Oc1c(-c2ccccc2)nc2ccccc2c1C(=O)NCCCc1ccccc1.
What is the InChIKey of [2-phenyl-4-(3-phenylpropylcarbamoyl)quinolin-3-yl] propane-1-sulfonate?
The InChIKey is KSMHFUVRHKSFIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O4S/c1-2-20-35(32,33)34-27-25(28(31)29-19-11-14-21-12-5-3-6-13-21)23-17-9-10-18-24(23)30-26(27)22-15-7-4-8-16-22/h3-10,12-13,15-18H,2,11,14,19-20H2,1H3,(H,29,31).
What are the key properties of [2-phenyl-4-(3-phenylpropylcarbamoyl)quinolin-3-yl] propane-1-sulfonate?
[2-phenyl-4-(3-phenylpropylcarbamoyl)quinolin-3-yl] propane-1-sulfonate has a molecular weight of 488.61 g/mol, XLogP of 5.38, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-phenyl-4-(3-phenylpropylcarbamoyl)quinolin-3-yl] propane-1-sulfonate is sourced from PubChem (CID 87756208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).