4-methoxy-3-(quinolin-8-ylsulfonylmethyl)-1,2-benzoxazole

C18H14N2O4S — CID 158979164

IUPAC4-methoxy-3-(quinolin-8-ylsulfonylmethyl)-1,2-benzoxazole
SMILESCOc1cccc2onc(CS(=O)(=O)c3cccc4cccnc34)c12
InChIInChI=1S/C18H14N2O4S/c1-23-14-7-3-8-15-17(14)13(20-24-15)11-25(21,22)16-9-2-5-12-6-4-10-19-18(12)16/h2-10H,11H2,1H3
InChIKeyJOTSMHNPMSDEAC-UHFFFAOYSA-N
MW354.39 g/mol
LogP3.36
Rot. Bonds4

About 4-methoxy-3-(quinolin-8-ylsulfonylmethyl)-1,2-benzoxazole

4-methoxy-3-(quinolin-8-ylsulfonylmethyl)-1,2-benzoxazole (PubChem CID 158979164) has the molecular formula C18H14N2O4S and a molecular weight of 354.39 g/mol. Its IUPAC name is 4-methoxy-3-(quinolin-8-ylsulfonylmethyl)-1,2-benzoxazole.

Molecular Properties

Compound Name4-methoxy-3-(quinolin-8-ylsulfonylmethyl)-1,2-benzoxazole
PubChem CID158979164
Molecular FormulaC18H14N2O4S
Molecular Weight354.39 g/mol
Exact Mass354.07
IUPAC Name4-methoxy-3-(quinolin-8-ylsulfonylmethyl)-1,2-benzoxazole
SMILESCOc1cccc2onc(CS(=O)(=O)c3cccc4cccnc34)c12
InChIInChI=1S/C18H14N2O4S/c1-23-14-7-3-8-15-17(14)13(20-24-15)11-25(21,22)16-9-2-5-12-6-4-10-19-18(12)16/h2-10H,11H2,1H3
InChIKeyJOTSMHNPMSDEAC-UHFFFAOYSA-N
XLogP3.36
TPSA82.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.39
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2-methoxyphenyl) quinoline-8-sulfonate
CID 15944591
3-[(4-quinolin-8-ylsulfonylpiperazin-1-yl)methyl]-1,2-benzoxazole
CID 20972280
[4-(2-methoxyphenyl)piperazin-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
CID 158170125
N-(2,3-dimethoxyphenyl)quinoline-8-sulfonamide
CID 3866922
N-[4-(2-methoxyphenoxy)but-2-ynyl]quinoline-8-sulfonamide
CID 71802969
[3-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-[[3-(trifluoromethyl)-2-pyridinyl]methyl]piperazin-1-yl]methanone
CID 59634778
2-(4-methoxyphenyl)ethyl quinoline-8-sulfonate
CID 102369873
[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
CID 149242846
[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-[3-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
CID 59634770
N-[2-(4-ethoxy-3-methoxyphenyl)ethyl]quinoline-8-sulfonamide
CID 3734438
8-methylsulfanylsulfonylquinoline
CID 913226
8-[4-(3,4,5-trimethoxyphenyl)piperazin-1-yl]sulfonylquinoline
CID 3758703

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-(quinolin-8-ylsulfonylmethyl)-1,2-benzoxazole?
The IUPAC name of 4-methoxy-3-(quinolin-8-ylsulfonylmethyl)-1,2-benzoxazole (CID 158979164) is 4-methoxy-3-(quinolin-8-ylsulfonylmethyl)-1,2-benzoxazole.
What is the SMILES notation for 4-methoxy-3-(quinolin-8-ylsulfonylmethyl)-1,2-benzoxazole?
The canonical SMILES for 4-methoxy-3-(quinolin-8-ylsulfonylmethyl)-1,2-benzoxazole is COc1cccc2onc(CS(=O)(=O)c3cccc4cccnc34)c12.
What is the InChIKey of 4-methoxy-3-(quinolin-8-ylsulfonylmethyl)-1,2-benzoxazole?
The InChIKey is JOTSMHNPMSDEAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O4S/c1-23-14-7-3-8-15-17(14)13(20-24-15)11-25(21,22)16-9-2-5-12-6-4-10-19-18(12)16/h2-10H,11H2,1H3.
What are the key properties of 4-methoxy-3-(quinolin-8-ylsulfonylmethyl)-1,2-benzoxazole?
4-methoxy-3-(quinolin-8-ylsulfonylmethyl)-1,2-benzoxazole has a molecular weight of 354.39 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-(quinolin-8-ylsulfonylmethyl)-1,2-benzoxazole is sourced from PubChem (CID 158979164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).