N-(benzenesulfonyl)-3-methoxy-4-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]benzamide;3-(carboxymethoxy)-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid;methane;4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid;2-[[3-[[3-(2H-tetrazol-5-yl)phenyl]methoxy]phenoxy]methyl]quinoline;hydrochloride

C109H102ClN9O19S — CID 161402313

About N-(benzenesulfonyl)-3-methoxy-4-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]benzamide;3-(carboxymethoxy)-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid;methane;4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid;2-[[3-[[3-(2H-tetrazol-5-yl)phenyl]methoxy]phenoxy]methyl]quinoline;hydrochloride

N-(benzenesulfonyl)-3-methoxy-4-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]benzamide;3-(carboxymethoxy)-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid;methane;4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid;2-[[3-[[3-(2H-tetrazol-5-yl)phenyl]methoxy]phenoxy]methyl]quinoline;hydrochloride (PubChem CID 161402313) has the molecular formula C109H102ClN9O19S and a molecular weight of 1909.58 g/mol. Its IUPAC name is N-(benzenesulfonyl)-3-methoxy-4-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]benzamide;3-(carboxymethoxy)-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid;methane;4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid;2-[[3-[[3-(2H-tetrazol-5-yl)phenyl]methoxy]phenoxy]methyl]quinoline;hydrochloride.

Molecular Properties

• Compound Name: N-(benzenesulfonyl)-3-methoxy-4-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]benzamide;3-(carboxymethoxy)-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid;methane;4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid;2-[[3-[[3-(2H-tetrazol-5-yl)phenyl]methoxy]phenoxy]methyl]quinoline;hydrochloride
• PubChem CID: 161402313
• Molecular Formula: C109H102ClN9O19S
• Molecular Weight: 1909.58 g/mol
• Exact Mass: 1907.67
• IUPAC Name: N-(benzenesulfonyl)-3-methoxy-4-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]benzamide;3-(carboxymethoxy)-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid;methane;4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid;2-[[3-[[3-(2H-tetrazol-5-yl)phenyl]methoxy]phenoxy]methyl]quinoline;hydrochloride
• SMILES: C.C.C.C.COc1cc(C(=O)NS(=O)(=O)c2ccccc2)ccc1OCc1cccc(OCc2ccc3ccccc3n2)c1.Cl.O=C(O)COc1cc(C(=O)O)ccc1COc1cccc(OCc2ccc3ccccc3n2)c1.O=C(O)c1ccc(COc2cccc(OCc3ccc4ccccc4n3)c2)cc1.c1cc(OCc2cccc(-c3nn[nH]n3)c2)cc(OCc2ccc3ccccc3n2)c1
• InChI: InChI=1S/C31H26N2O6S.C26H21NO7.C24H19N5O2.C24H19NO4.4CH4.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;28-25(29)16-34-24-12-18(26(30)31)8-9-19(24)14-32-21-5-3-6-22(13-21)33-15-20-11-10-17-4-1-2-7-23(17)27-20;1-2-10-23-18(6-1)11-12-20(25-23)16-31-22-9-4-8-21(14-22)30-15-17-5-3-7-19(13-17)24-26-28-29-27-24;26-24(27)19-10-8-17(9-11-19)15-28-21-5-3-6-22(14-21)29-16-20-13-12-18-4-1-2-7-23(18)25-20;;;;;/h2-19H,20-21H2,1H3,(H,33,34);1-13H,14-16H2,(H,28,29)(H,30,31);1-14H,15-16H2,(H,26,27,28,29);1-14H,15-16H2,(H,26,27);4*1H4;1H
• InChIKey: FXDTYRZTTUDTNH-UHFFFAOYSA-N
• XLogP: 22.70
• TPSA: 373.46 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 23
• Rotatable Bonds: 34
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1909.58
LogP ≤ 5	22.70
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of N-(benzenesulfonyl)-3-methoxy-4-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]benzamide;3-(carboxymethoxy)-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid;methane;4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid;2-[[3-[[3-(2H-tetrazol-5-yl)phenyl]methoxy]phenoxy]methyl]quinoline;hydrochloride?

The IUPAC name of N-(benzenesulfonyl)-3-methoxy-4-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]benzamide;3-(carboxymethoxy)-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid;methane;4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid;2-[[3-[[3-(2H-tetrazol-5-yl)phenyl]methoxy]phenoxy]methyl]quinoline;hydrochloride (CID 161402313) is N-(benzenesulfonyl)-3-methoxy-4-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]benzamide;3-(carboxymethoxy)-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid;methane;4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid;2-[[3-[[3-(2H-tetrazol-5-yl)phenyl]methoxy]phenoxy]methyl]quinoline;hydrochloride.

What is the SMILES notation for N-(benzenesulfonyl)-3-methoxy-4-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]benzamide;3-(carboxymethoxy)-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid;methane;4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid;2-[[3-[[3-(2H-tetrazol-5-yl)phenyl]methoxy]phenoxy]methyl]quinoline;hydrochloride?

The canonical SMILES for N-(benzenesulfonyl)-3-methoxy-4-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]benzamide;3-(carboxymethoxy)-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid;methane;4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid;2-[[3-[[3-(2H-tetrazol-5-yl)phenyl]methoxy]phenoxy]methyl]quinoline;hydrochloride is C.C.C.C.COc1cc(C(=O)NS(=O)(=O)c2ccccc2)ccc1OCc1cccc(OCc2ccc3ccccc3n2)c1.Cl.O=C(O)COc1cc(C(=O)O)ccc1COc1cccc(OCc2ccc3ccccc3n2)c1.O=C(O)c1ccc(COc2cccc(OCc3ccc4ccccc4n3)c2)cc1.c1cc(OCc2cccc(-c3nn[nH]n3)c2)cc(OCc2ccc3ccccc3n2)c1.

What is the InChIKey of N-(benzenesulfonyl)-3-methoxy-4-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]benzamide;3-(carboxymethoxy)-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid;methane;4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid;2-[[3-[[3-(2H-tetrazol-5-yl)phenyl]methoxy]phenoxy]methyl]quinoline;hydrochloride?

The InChIKey is FXDTYRZTTUDTNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N2O6S.C26H21NO7.C24H19N5O2.C24H19NO4.4CH4.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;28-25(29)16-34-24-12-18(26(30)31)8-9-19(24)14-32-21-5-3-6-22(13-21)33-15-20-11-10-17-4-1-2-7-23(17)27-20;1-2-10-23-18(6-1)11-12-20(25-23)16-31-22-9-4-8-21(14-22)30-15-17-5-3-7-19(13-17)24-26-28-29-27-24;26-24(27)19-10-8-17(9-11-19)15-28-21-5-3-6-22(14-21)29-16-20-13-12-18-4-1-2-7-23(18)25-20;;;;;/h2-19H,20-21H2,1H3,(H,33,34);1-13H,14-16H2,(H,28,29)(H,30,31);1-14H,15-16H2,(H,26,27,28,29);1-14H,15-16H2,(H,26,27);4*1H4;1H.

What are the key properties of N-(benzenesulfonyl)-3-methoxy-4-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]benzamide;3-(carboxymethoxy)-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid;methane;4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid;2-[[3-[[3-(2H-tetrazol-5-yl)phenyl]methoxy]phenoxy]methyl]quinoline;hydrochloride?

N-(benzenesulfonyl)-3-methoxy-4-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]benzamide;3-(carboxymethoxy)-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid;methane;4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid;2-[[3-[[3-(2H-tetrazol-5-yl)phenyl]methoxy]phenoxy]methyl]quinoline;hydrochloride has a molecular weight of 1909.58 g/mol, XLogP of 22.70, 34 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for N-(benzenesulfonyl)-3-methoxy-4-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]benzamide;3-(carboxymethoxy)-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid;methane;4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid;2-[[3-[[3-(2H-tetrazol-5-yl)phenyl]methoxy]phenoxy]methyl]quinoline;hydrochloride is sourced from PubChem (CID 161402313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).