N-(benzenesulfonyl)-3-methoxy-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzamide

C31H26N2O6S — CID 10280969

IUPACN-(benzenesulfonyl)-3-methoxy-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzamide
SMILESCOc1cc(C(=O)NS(=O)(=O)c2ccccc2)ccc1COc1cccc(OCc2ccc3ccccc3n2)c1
InChIInChI=1S/C31H26N2O6S/c1-37-30-18-23(31(34)33-40(35,36)28-11-3-2-4-12-28)14-15-24(30)20-38-26-9-7-10-27(19-26)39-21-25-17-16-22-8-5-6-13-29(22)32-25/h2-19H,20-21H2,1H3,(H,33,34)
InChIKeyIAEBHWCAHQMKJW-UHFFFAOYSA-N
MW554.62 g/mol
LogP5.52
Rot. Bonds10

About N-(benzenesulfonyl)-3-methoxy-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzamide

N-(benzenesulfonyl)-3-methoxy-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzamide (PubChem CID 10280969) has the molecular formula C31H26N2O6S and a molecular weight of 554.62 g/mol. Its IUPAC name is N-(benzenesulfonyl)-3-methoxy-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzamide.

Molecular Properties

Compound NameN-(benzenesulfonyl)-3-methoxy-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzamide
PubChem CID10280969
Molecular FormulaC31H26N2O6S
Molecular Weight554.62 g/mol
Exact Mass554.15
IUPAC NameN-(benzenesulfonyl)-3-methoxy-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzamide
SMILESCOc1cc(C(=O)NS(=O)(=O)c2ccccc2)ccc1COc1cccc(OCc2ccc3ccccc3n2)c1
InChIInChI=1S/C31H26N2O6S/c1-37-30-18-23(31(34)33-40(35,36)28-11-3-2-4-12-28)14-15-24(30)20-38-26-9-7-10-27(19-26)39-21-25-17-16-22-8-5-6-13-29(22)32-25/h2-19H,20-21H2,1H3,(H,33,34)
InChIKeyIAEBHWCAHQMKJW-UHFFFAOYSA-N
XLogP5.52
TPSA103.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.62
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(benzenesulfonyl)-3-methoxy-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzamide?
The IUPAC name of N-(benzenesulfonyl)-3-methoxy-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzamide (CID 10280969) is N-(benzenesulfonyl)-3-methoxy-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzamide.
What is the SMILES notation for N-(benzenesulfonyl)-3-methoxy-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzamide?
The canonical SMILES for N-(benzenesulfonyl)-3-methoxy-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzamide is COc1cc(C(=O)NS(=O)(=O)c2ccccc2)ccc1COc1cccc(OCc2ccc3ccccc3n2)c1.
What is the InChIKey of N-(benzenesulfonyl)-3-methoxy-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzamide?
The InChIKey is IAEBHWCAHQMKJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N2O6S/c1-37-30-18-23(31(34)33-40(35,36)28-11-3-2-4-12-28)14-15-24(30)20-38-26-9-7-10-27(19-26)39-21-25-17-16-22-8-5-6-13-29(22)32-25/h2-19H,20-21H2,1H3,(H,33,34).
What are the key properties of N-(benzenesulfonyl)-3-methoxy-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzamide?
N-(benzenesulfonyl)-3-methoxy-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzamide has a molecular weight of 554.62 g/mol, XLogP of 5.52, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzenesulfonyl)-3-methoxy-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzamide is sourced from PubChem (CID 10280969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).