acetaldehyde;4-(3-methoxy-2-methylpropyl)phenol;N-[2-methyl-6-[3-(trifluoromethyl)phenyl]quinolin-4-yl]propane-2-sulfonamide

C33H39F3N2O5S — CID 143413361

IUPACacetaldehyde;4-(3-methoxy-2-methylpropyl)phenol;N-[2-methyl-6-[3-(trifluoromethyl)phenyl]quinolin-4-yl]propane-2-sulfonamide
SMILESCC=O.COCC(C)Cc1ccc(O)cc1.Cc1cc(NS(=O)(=O)C(C)C)c2cc(-c3cccc(C(F)(F)F)c3)ccc2n1
InChIInChI=1S/C20H19F3N2O2S.C11H16O2.C2H4O/c1-12(2)28(26,27)25-19-9-13(3)24-18-8-7-15(11-17(18)19)14-5-4-6-16(10-14)20(21,22)23;1-9(8-13-2)7-10-3-5-11(12)6-4-10;1-2-3/h4-12H,1-3H3,(H,24,25);3-6,9,12H,7-8H2,1-2H3;2H,1H3
InChIKeyRBWSVMDLDGJEIR-UHFFFAOYSA-N
MW632.75 g/mol
LogP7.80
Rot. Bonds8

About acetaldehyde;4-(3-methoxy-2-methylpropyl)phenol;N-[2-methyl-6-[3-(trifluoromethyl)phenyl]quinolin-4-yl]propane-2-sulfonamide

acetaldehyde;4-(3-methoxy-2-methylpropyl)phenol;N-[2-methyl-6-[3-(trifluoromethyl)phenyl]quinolin-4-yl]propane-2-sulfonamide (PubChem CID 143413361) has the molecular formula C33H39F3N2O5S and a molecular weight of 632.75 g/mol. Its IUPAC name is acetaldehyde;4-(3-methoxy-2-methylpropyl)phenol;N-[2-methyl-6-[3-(trifluoromethyl)phenyl]quinolin-4-yl]propane-2-sulfonamide.

Molecular Properties

Compound Nameacetaldehyde;4-(3-methoxy-2-methylpropyl)phenol;N-[2-methyl-6-[3-(trifluoromethyl)phenyl]quinolin-4-yl]propane-2-sulfonamide
PubChem CID143413361
Molecular FormulaC33H39F3N2O5S
Molecular Weight632.75 g/mol
Exact Mass632.25
IUPAC Nameacetaldehyde;4-(3-methoxy-2-methylpropyl)phenol;N-[2-methyl-6-[3-(trifluoromethyl)phenyl]quinolin-4-yl]propane-2-sulfonamide
SMILESCC=O.COCC(C)Cc1ccc(O)cc1.Cc1cc(NS(=O)(=O)C(C)C)c2cc(-c3cccc(C(F)(F)F)c3)ccc2n1
InChIInChI=1S/C20H19F3N2O2S.C11H16O2.C2H4O/c1-12(2)28(26,27)25-19-9-13(3)24-18-8-7-15(11-17(18)19)14-5-4-6-16(10-14)20(21,22)23;1-9(8-13-2)7-10-3-5-11(12)6-4-10;1-2-3/h4-12H,1-3H3,(H,24,25);3-6,9,12H,7-8H2,1-2H3;2H,1H3
InChIKeyRBWSVMDLDGJEIR-UHFFFAOYSA-N
XLogP7.80
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.75
LogP ≤ 57.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[3-(4-fluorophenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-6-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid
CID 76622988
N-[2-methoxy-5-[3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-3-pyridinyl]propane-2-sulfonamide
CID 177245705
2-[[(1R)-2-(4-hydroxyphenyl)-1-(5-methyl-2,5-dihydro-1,3-oxazol-2-yl)ethyl]carbamoyl]-6-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid
CID 25026176
2-[(1-methoxy-1-oxo-3-pyridin-4-ylpropan-2-yl)carbamoyl]-6-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid
CID 76622920
4-[4-[3-(trifluoromethyl)phenyl]phenyl]phenol
CID 142750929
N,N-diethyl-2-methyl-7-[3-(trifluoromethyl)phenyl]quinolin-4-amine
CID 22474962
methyl (2S)-3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-2-[[2-hydroxy-5-[3-(trifluoromethyl)phenyl]benzoyl]amino]propanoate
CID 58717817
N-[2-amino-5-[3-(trifluoromethyl)benzoyl]phenyl]propane-2-sulfonamide
CID 10810174
(2S)-3-(4-phenylphenyl)-2-[[4-[3-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid
CID 58718027
2-[[(2S)-1-(4-hydroxyphenyl)-3-methoxypropan-2-yl]carbamoyl]-6-pyridin-4-ylquinoline-4-carboxylic acid
CID 71028741
2-[2-methyl-6-(trifluoromethyl)quinolin-4-yl]oxyethanol
CID 50877449
methyl 6-methylsulfonyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate
CID 151693176

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;4-(3-methoxy-2-methylpropyl)phenol;N-[2-methyl-6-[3-(trifluoromethyl)phenyl]quinolin-4-yl]propane-2-sulfonamide?
The IUPAC name of acetaldehyde;4-(3-methoxy-2-methylpropyl)phenol;N-[2-methyl-6-[3-(trifluoromethyl)phenyl]quinolin-4-yl]propane-2-sulfonamide (CID 143413361) is acetaldehyde;4-(3-methoxy-2-methylpropyl)phenol;N-[2-methyl-6-[3-(trifluoromethyl)phenyl]quinolin-4-yl]propane-2-sulfonamide.
What is the SMILES notation for acetaldehyde;4-(3-methoxy-2-methylpropyl)phenol;N-[2-methyl-6-[3-(trifluoromethyl)phenyl]quinolin-4-yl]propane-2-sulfonamide?
The canonical SMILES for acetaldehyde;4-(3-methoxy-2-methylpropyl)phenol;N-[2-methyl-6-[3-(trifluoromethyl)phenyl]quinolin-4-yl]propane-2-sulfonamide is CC=O.COCC(C)Cc1ccc(O)cc1.Cc1cc(NS(=O)(=O)C(C)C)c2cc(-c3cccc(C(F)(F)F)c3)ccc2n1.
What is the InChIKey of acetaldehyde;4-(3-methoxy-2-methylpropyl)phenol;N-[2-methyl-6-[3-(trifluoromethyl)phenyl]quinolin-4-yl]propane-2-sulfonamide?
The InChIKey is RBWSVMDLDGJEIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N2O2S.C11H16O2.C2H4O/c1-12(2)28(26,27)25-19-9-13(3)24-18-8-7-15(11-17(18)19)14-5-4-6-16(10-14)20(21,22)23;1-9(8-13-2)7-10-3-5-11(12)6-4-10;1-2-3/h4-12H,1-3H3,(H,24,25);3-6,9,12H,7-8H2,1-2H3;2H,1H3.
What are the key properties of acetaldehyde;4-(3-methoxy-2-methylpropyl)phenol;N-[2-methyl-6-[3-(trifluoromethyl)phenyl]quinolin-4-yl]propane-2-sulfonamide?
acetaldehyde;4-(3-methoxy-2-methylpropyl)phenol;N-[2-methyl-6-[3-(trifluoromethyl)phenyl]quinolin-4-yl]propane-2-sulfonamide has a molecular weight of 632.75 g/mol, XLogP of 7.80, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;4-(3-methoxy-2-methylpropyl)phenol;N-[2-methyl-6-[3-(trifluoromethyl)phenyl]quinolin-4-yl]propane-2-sulfonamide is sourced from PubChem (CID 143413361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).