N-(benzenesulfonyl)-3-methoxy-4-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]benzamide;hydrochloride

C31H27ClN2O6S — CID 10210583

IUPACN-(benzenesulfonyl)-3-methoxy-4-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]benzamide;hydrochloride
SMILESCOc1cc(C(=O)NS(=O)(=O)c2ccccc2)ccc1OCc1cccc(OCc2ccc3ccccc3n2)c1.Cl
InChIInChI=1S/C31H26N2O6S.ClH/c1-37-30-19-24(31(34)33-40(35,36)27-11-3-2-4-12-27)15-17-29(30)39-20-22-8-7-10-26(18-22)38-21-25-16-14-23-9-5-6-13-28(23)32-25;/h2-19H,20-21H2,1H3,(H,33,34);1H
InChIKeyHVZIASHTQASERA-UHFFFAOYSA-N
MW591.09 g/mol
LogP5.94
Rot. Bonds10

About N-(benzenesulfonyl)-3-methoxy-4-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]benzamide;hydrochloride

N-(benzenesulfonyl)-3-methoxy-4-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]benzamide;hydrochloride (PubChem CID 10210583) has the molecular formula C31H27ClN2O6S and a molecular weight of 591.09 g/mol. Its IUPAC name is N-(benzenesulfonyl)-3-methoxy-4-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]benzamide;hydrochloride.

Molecular Properties

Compound NameN-(benzenesulfonyl)-3-methoxy-4-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]benzamide;hydrochloride
PubChem CID10210583
Molecular FormulaC31H27ClN2O6S
Molecular Weight591.09 g/mol
Exact Mass590.13
IUPAC NameN-(benzenesulfonyl)-3-methoxy-4-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]benzamide;hydrochloride
SMILESCOc1cc(C(=O)NS(=O)(=O)c2ccccc2)ccc1OCc1cccc(OCc2ccc3ccccc3n2)c1.Cl
InChIInChI=1S/C31H26N2O6S.ClH/c1-37-30-19-24(31(34)33-40(35,36)27-11-3-2-4-12-27)15-17-29(30)39-20-22-8-7-10-26(18-22)38-21-25-16-14-23-9-5-6-13-28(23)32-25;/h2-19H,20-21H2,1H3,(H,33,34);1H
InChIKeyHVZIASHTQASERA-UHFFFAOYSA-N
XLogP5.94
TPSA103.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.09
LogP ≤ 55.94
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)phenyl]methoxy]benzamide;hydrochloride?
The IUPAC name of N-(benzenesulfonyl)-3-methoxy-4-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]benzamide;hydrochloride (CID 10210583) is N-(benzenesulfonyl)-3-methoxy-4-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]benzamide;hydrochloride.
What is the SMILES notation for N-(benzenesulfonyl)-3-methoxy-4-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]benzamide;hydrochloride?
The canonical SMILES for N-(benzenesulfonyl)-3-methoxy-4-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]benzamide;hydrochloride is COc1cc(C(=O)NS(=O)(=O)c2ccccc2)ccc1OCc1cccc(OCc2ccc3ccccc3n2)c1.Cl.
What is the InChIKey of N-(benzenesulfonyl)-3-methoxy-4-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]benzamide;hydrochloride?
The InChIKey is HVZIASHTQASERA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N2O6S.ClH/c1-37-30-19-24(31(34)33-40(35,36)27-11-3-2-4-12-27)15-17-29(30)39-20-22-8-7-10-26(18-22)38-21-25-16-14-23-9-5-6-13-28(23)32-25;/h2-19H,20-21H2,1H3,(H,33,34);1H.
What are the key properties of N-(benzenesulfonyl)-3-methoxy-4-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]benzamide;hydrochloride?
N-(benzenesulfonyl)-3-methoxy-4-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]benzamide;hydrochloride has a molecular weight of 591.09 g/mol, XLogP of 5.94, 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)phenyl]methoxy]benzamide;hydrochloride is sourced from PubChem (CID 10210583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).