1-[1-acetyl-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylmethyl]azetidin-3-yl]-3-hydroxypropan-2-one

C26H28N2O6S — CID 161030660

IUPAC1-[1-acetyl-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylmethyl]azetidin-3-yl]-3-hydroxypropan-2-one
SMILESCC(=O)N1CC(CC(=O)CO)(CS(=O)(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1
InChIInChI=1S/C26H28N2O6S/c1-18-11-20(24-5-3-4-6-25(24)27-18)14-34-22-7-9-23(10-8-22)35(32,33)17-26(12-21(31)13-29)15-28(16-26)19(2)30/h3-11,29H,12-17H2,1-2H3
InChIKeyTZONQMOAAYKZRZ-UHFFFAOYSA-N
MW496.59 g/mol
LogP2.70
Rot. Bonds9

About 1-[1-acetyl-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylmethyl]azetidin-3-yl]-3-hydroxypropan-2-one

1-[1-acetyl-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylmethyl]azetidin-3-yl]-3-hydroxypropan-2-one (PubChem CID 161030660) has the molecular formula C26H28N2O6S and a molecular weight of 496.59 g/mol. Its IUPAC name is 1-[1-acetyl-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylmethyl]azetidin-3-yl]-3-hydroxypropan-2-one.

Molecular Properties

Compound Name1-[1-acetyl-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylmethyl]azetidin-3-yl]-3-hydroxypropan-2-one
PubChem CID161030660
Molecular FormulaC26H28N2O6S
Molecular Weight496.59 g/mol
Exact Mass496.17
IUPAC Name1-[1-acetyl-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylmethyl]azetidin-3-yl]-3-hydroxypropan-2-one
SMILESCC(=O)N1CC(CC(=O)CO)(CS(=O)(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1
InChIInChI=1S/C26H28N2O6S/c1-18-11-20(24-5-3-4-6-25(24)27-18)14-34-22-7-9-23(10-8-22)35(32,33)17-26(12-21(31)13-29)15-28(16-26)19(2)30/h3-11,29H,12-17H2,1-2H3
InChIKeyTZONQMOAAYKZRZ-UHFFFAOYSA-N
XLogP2.70
TPSA113.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.59
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-hydroxy-2-[3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylmethyl]-1-propan-2-ylpiperidin-3-yl]acetamide
CID 10186544
1-acetyl-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]pyrrolidine-3-carboxylic acid
CID 68818825
methyl 1-(2,2-dimethylpropanoyl)-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylmethyl]azetidine-3-carboxylate;methyl 3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylmethyl]azetidine-3-carboxylate
CID 160833720
methyl 3-[2-(hydroxyamino)-2-oxoethyl]-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]azetidine-1-carboxylate
CID 130273576
(2R,3S)-1-acetyl-N-hydroxy-2-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylmethyl]pyrrolidine-3-carboxamide
CID 10228608
N-hydroxy-2-[1-(2-methoxyacetyl)-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]azetidin-3-yl]acetamide
CID 130274980
2-[1-(cyclopropanecarbonyl)-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]azetidin-3-yl]-N-hydroxyacetamide
CID 130273569
cis-(1R,2S)-2-[methyl-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]cyclopentane-1-carboxylic acid
CID 68820136
4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]piperidine-1,4-dicarboxylic acid
CID 90956386
4-[(2-methylquinolin-4-yl)methoxy]benzoic acid
CID 22032775
N-[1-acetyl-3-[2-(hydroxyamino)-2-oxoethyl]pyrrolidin-3-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide
CID 10322745
N-hydroxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]-2-pyrrolidin-1-ylpropanamide
CID 75306134

Frequently Asked Questions

What is the IUPAC name of 1-[1-acetyl-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylmethyl]azetidin-3-yl]-3-hydroxypropan-2-one?
The IUPAC name of 1-[1-acetyl-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylmethyl]azetidin-3-yl]-3-hydroxypropan-2-one (CID 161030660) is 1-[1-acetyl-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylmethyl]azetidin-3-yl]-3-hydroxypropan-2-one.
What is the SMILES notation for 1-[1-acetyl-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylmethyl]azetidin-3-yl]-3-hydroxypropan-2-one?
The canonical SMILES for 1-[1-acetyl-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylmethyl]azetidin-3-yl]-3-hydroxypropan-2-one is CC(=O)N1CC(CC(=O)CO)(CS(=O)(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1.
What is the InChIKey of 1-[1-acetyl-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylmethyl]azetidin-3-yl]-3-hydroxypropan-2-one?
The InChIKey is TZONQMOAAYKZRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O6S/c1-18-11-20(24-5-3-4-6-25(24)27-18)14-34-22-7-9-23(10-8-22)35(32,33)17-26(12-21(31)13-29)15-28(16-26)19(2)30/h3-11,29H,12-17H2,1-2H3.
What are the key properties of 1-[1-acetyl-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylmethyl]azetidin-3-yl]-3-hydroxypropan-2-one?
1-[1-acetyl-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylmethyl]azetidin-3-yl]-3-hydroxypropan-2-one has a molecular weight of 496.59 g/mol, XLogP of 2.70, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-acetyl-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylmethyl]azetidin-3-yl]-3-hydroxypropan-2-one is sourced from PubChem (CID 161030660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).