[3-[(2,5-dimethoxyphenyl)sulfonylmethyl]quinolin-6-yl]methyl methanesulfonate

C20H21NO7S2 — CID 157350617

IUPAC[3-[(2,5-dimethoxyphenyl)sulfonylmethyl]quinolin-6-yl]methyl methanesulfonate
SMILESCOc1ccc(OC)c(S(=O)(=O)Cc2cnc3ccc(COS(C)(=O)=O)cc3c2)c1
InChIInChI=1S/C20H21NO7S2/c1-26-17-5-7-19(27-2)20(10-17)30(24,25)13-15-9-16-8-14(12-28-29(3,22)23)4-6-18(16)21-11-15/h4-11H,12-13H2,1-3H3
InChIKeyXPTKNHLDNGFQGX-UHFFFAOYSA-N
MW451.52 g/mol
LogP2.70
Rot. Bonds8

About [3-[(2,5-dimethoxyphenyl)sulfonylmethyl]quinolin-6-yl]methyl methanesulfonate

[3-[(2,5-dimethoxyphenyl)sulfonylmethyl]quinolin-6-yl]methyl methanesulfonate (PubChem CID 157350617) has the molecular formula C20H21NO7S2 and a molecular weight of 451.52 g/mol. Its IUPAC name is [3-[(2,5-dimethoxyphenyl)sulfonylmethyl]quinolin-6-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[3-[(2,5-dimethoxyphenyl)sulfonylmethyl]quinolin-6-yl]methyl methanesulfonate
PubChem CID157350617
Molecular FormulaC20H21NO7S2
Molecular Weight451.52 g/mol
Exact Mass451.08
IUPAC Name[3-[(2,5-dimethoxyphenyl)sulfonylmethyl]quinolin-6-yl]methyl methanesulfonate
SMILESCOc1ccc(OC)c(S(=O)(=O)Cc2cnc3ccc(COS(C)(=O)=O)cc3c2)c1
InChIInChI=1S/C20H21NO7S2/c1-26-17-5-7-19(27-2)20(10-17)30(24,25)13-15-9-16-8-14(12-28-29(3,22)23)4-6-18(16)21-11-15/h4-11H,12-13H2,1-3H3
InChIKeyXPTKNHLDNGFQGX-UHFFFAOYSA-N
XLogP2.70
TPSA108.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-[(2,5-dimethoxyphenyl)sulfonylmethyl]-N-methylpyridin-2-amine
CID 161183408
2-[5-[(2,5-dimethoxyphenyl)sulfonylmethyl]-3-pyridinyl]pyrimidine
CID 149046563
methyl 5-[(2,5-dimethoxyphenyl)sulfonylmethyl]pyridine-3-carboxylate
CID 148788780
3-[[5-(furan-3-yl)-2-methoxyphenyl]sulfonylmethyl]quinoline
CID 162110360
(2,5-dimethoxyphenyl)methyl methanesulfonate;ethane
CID 90981417
ethane;(6-methoxyquinolin-3-yl)methanol
CID 174710700
(2-chloro-6-methoxyquinolin-3-yl)methyl methanesulfonate
CID 46838693
5-[(2,5-dimethoxyphenyl)sulfonylmethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 30849548
N-[[6-(dimethylamino)-3-pyridinyl]methyl]-2,5-dimethoxybenzenesulfonamide
CID 55627601
[4-[(2,4-dimethoxyphenyl)methylsulfamoylmethyl]phenyl]methyl methanesulfonate
CID 86705334
5-[(2,5-dimethoxyphenyl)sulfonylmethyl]-N-[2-(dimethylamino)ethyl]pyridine-3-carboxamide
CID 158000615
3-[[2-methoxy-5-(trifluoromethoxy)phenyl]sulfonylmethyl]-5-pyridin-2-ylpyridine
CID 157422960

Frequently Asked Questions

What is the IUPAC name of [3-[(2,5-dimethoxyphenyl)sulfonylmethyl]quinolin-6-yl]methyl methanesulfonate?
The IUPAC name of [3-[(2,5-dimethoxyphenyl)sulfonylmethyl]quinolin-6-yl]methyl methanesulfonate (CID 157350617) is [3-[(2,5-dimethoxyphenyl)sulfonylmethyl]quinolin-6-yl]methyl methanesulfonate.
What is the SMILES notation for [3-[(2,5-dimethoxyphenyl)sulfonylmethyl]quinolin-6-yl]methyl methanesulfonate?
The canonical SMILES for [3-[(2,5-dimethoxyphenyl)sulfonylmethyl]quinolin-6-yl]methyl methanesulfonate is COc1ccc(OC)c(S(=O)(=O)Cc2cnc3ccc(COS(C)(=O)=O)cc3c2)c1.
What is the InChIKey of [3-[(2,5-dimethoxyphenyl)sulfonylmethyl]quinolin-6-yl]methyl methanesulfonate?
The InChIKey is XPTKNHLDNGFQGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO7S2/c1-26-17-5-7-19(27-2)20(10-17)30(24,25)13-15-9-16-8-14(12-28-29(3,22)23)4-6-18(16)21-11-15/h4-11H,12-13H2,1-3H3.
What are the key properties of [3-[(2,5-dimethoxyphenyl)sulfonylmethyl]quinolin-6-yl]methyl methanesulfonate?
[3-[(2,5-dimethoxyphenyl)sulfonylmethyl]quinolin-6-yl]methyl methanesulfonate has a molecular weight of 451.52 g/mol, XLogP of 2.70, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2,5-dimethoxyphenyl)sulfonylmethyl]quinolin-6-yl]methyl methanesulfonate is sourced from PubChem (CID 157350617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).