(3-benzyl-3-hydroxyazetidin-1-yl)-[2-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone

C28H26N2O5S — CID 158976750

IUPAC(3-benzyl-3-hydroxyazetidin-1-yl)-[2-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
SMILESCOc1cc(CS(=O)(=O)c2cccc3cccnc23)ccc1C(=O)N1CC(O)(Cc2ccccc2)C1
InChIInChI=1S/C28H26N2O5S/c1-35-24-15-21(17-36(33,34)25-11-5-9-22-10-6-14-29-26(22)25)12-13-23(24)27(31)30-18-28(32,19-30)16-20-7-3-2-4-8-20/h2-15,32H,16-19H2,1H3
InChIKeyXTGSPSQDGORYGW-UHFFFAOYSA-N
MW502.59 g/mol
LogP3.65
Rot. Bonds7

About (3-benzyl-3-hydroxyazetidin-1-yl)-[2-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone

(3-benzyl-3-hydroxyazetidin-1-yl)-[2-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone (PubChem CID 158976750) has the molecular formula C28H26N2O5S and a molecular weight of 502.59 g/mol. Its IUPAC name is (3-benzyl-3-hydroxyazetidin-1-yl)-[2-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone.

Molecular Properties

Compound Name(3-benzyl-3-hydroxyazetidin-1-yl)-[2-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
PubChem CID158976750
Molecular FormulaC28H26N2O5S
Molecular Weight502.59 g/mol
Exact Mass502.16
IUPAC Name(3-benzyl-3-hydroxyazetidin-1-yl)-[2-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
SMILESCOc1cc(CS(=O)(=O)c2cccc3cccnc23)ccc1C(=O)N1CC(O)(Cc2ccccc2)C1
InChIInChI=1S/C28H26N2O5S/c1-35-24-15-21(17-36(33,34)25-11-5-9-22-10-6-14-29-26(22)25)12-13-23(24)27(31)30-18-28(32,19-30)16-20-7-3-2-4-8-20/h2-15,32H,16-19H2,1H3
InChIKeyXTGSPSQDGORYGW-UHFFFAOYSA-N
XLogP3.65
TPSA96.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.59
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3-benzyl-3-hydroxyazetidin-1-yl)-[2-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone with MolForge

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Related Compounds

N-[4-[4-hydroxy-4-[(3-methoxyphenyl)methyl]piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 86297697
N-[4-[4-hydroxy-4-[(2-methoxyphenyl)methyl]piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 86297892
N-[4-(4-benzyl-4-hydroxypiperidine-1-carbonyl)-3-methoxyphenyl]quinoline-8-sulfonamide
CID 90419093
N-[4-[4-hydroxy-4-(3-methoxyphenyl)piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 90447564
N-[4-(3-hydroxy-3-methylazetidine-1-carbonyl)-3-methoxyphenyl]quinoline-8-sulfonamide
CID 57382917
N-[4-(3-benzyl-3-hydroxyazetidine-1-carbonyl)-3-methoxyphenyl]quinoline-8-sulfonamide
CID 57382920
N-[4-(3-hydroxy-3-phenylazetidine-1-carbonyl)-3-methoxyphenyl]quinoline-8-sulfonamide
CID 57383003
N-[4-(3-hydroxyazetidine-1-carbonyl)-3-methoxyphenyl]quinoline-8-sulfonamide
CID 57383048
[4-[(2,3-Difluorophenyl)methyl]piperazin-1-yl]-[3-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
CID 59634770
[3-Methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-[[3-(trifluoromethyl)-2-pyridinyl]methyl]piperazin-1-yl]methanone
CID 59634778
[4-[(3,5-Difluorophenyl)methyl]piperazin-1-yl]-[3-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
CID 59634789
[4-[(3-Fluoro-4-pyridinyl)methyl]piperazin-1-yl]-[3-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
CID 59634792

Frequently Asked Questions

What is the IUPAC name of (3-benzyl-3-hydroxyazetidin-1-yl)-[2-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone?
The IUPAC name of (3-benzyl-3-hydroxyazetidin-1-yl)-[2-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone (CID 158976750) is (3-benzyl-3-hydroxyazetidin-1-yl)-[2-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone.
What is the SMILES notation for (3-benzyl-3-hydroxyazetidin-1-yl)-[2-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone?
The canonical SMILES for (3-benzyl-3-hydroxyazetidin-1-yl)-[2-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone is COc1cc(CS(=O)(=O)c2cccc3cccnc23)ccc1C(=O)N1CC(O)(Cc2ccccc2)C1.
What is the InChIKey of (3-benzyl-3-hydroxyazetidin-1-yl)-[2-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone?
The InChIKey is XTGSPSQDGORYGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O5S/c1-35-24-15-21(17-36(33,34)25-11-5-9-22-10-6-14-29-26(22)25)12-13-23(24)27(31)30-18-28(32,19-30)16-20-7-3-2-4-8-20/h2-15,32H,16-19H2,1H3.
What are the key properties of (3-benzyl-3-hydroxyazetidin-1-yl)-[2-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone?
(3-benzyl-3-hydroxyazetidin-1-yl)-[2-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone has a molecular weight of 502.59 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzyl-3-hydroxyazetidin-1-yl)-[2-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone is sourced from PubChem (CID 158976750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).