2-[5-[2-(benzenesulfonamido)phenyl]pentyl]benzoic acid;2-[5-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]phenyl]pentyl]benzoic acid;2-[5-[2-(naphthalen-2-ylsulfonylamino)phenyl]pentyl]benzoic acid

C82H84N4O12S3 — CID 161441001

About 2-[5-[2-(benzenesulfonamido)phenyl]pentyl]benzoic acid;2-[5-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]phenyl]pentyl]benzoic acid;2-[5-[2-(naphthalen-2-ylsulfonylamino)phenyl]pentyl]benzoic acid

2-[5-[2-(benzenesulfonamido)phenyl]pentyl]benzoic acid;2-[5-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]phenyl]pentyl]benzoic acid;2-[5-[2-(naphthalen-2-ylsulfonylamino)phenyl]pentyl]benzoic acid (PubChem CID 161441001) has the molecular formula C82H84N4O12S3 and a molecular weight of 1413.79 g/mol. Its IUPAC name is 2-[5-[2-(benzenesulfonamido)phenyl]pentyl]benzoic acid;2-[5-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]phenyl]pentyl]benzoic acid;2-[5-[2-(naphthalen-2-ylsulfonylamino)phenyl]pentyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[5-[2-(benzenesulfonamido)phenyl]pentyl]benzoic acid;2-[5-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]phenyl]pentyl]benzoic acid;2-[5-[2-(naphthalen-2-ylsulfonylamino)phenyl]pentyl]benzoic acid
• PubChem CID: 161441001
• Molecular Formula: C82H84N4O12S3
• Molecular Weight: 1413.79 g/mol
• Exact Mass: 1412.52
• IUPAC Name: 2-[5-[2-(benzenesulfonamido)phenyl]pentyl]benzoic acid;2-[5-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]phenyl]pentyl]benzoic acid;2-[5-[2-(naphthalen-2-ylsulfonylamino)phenyl]pentyl]benzoic acid
• SMILES: CN(C)c1cccc2c(S(=O)(=O)Nc3ccccc3CCCCCc3ccccc3C(=O)O)cccc12.O=C(O)c1ccccc1CCCCCc1ccccc1NS(=O)(=O)c1ccc2ccccc2c1.O=C(O)c1ccccc1CCCCCc1ccccc1NS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C30H32N2O4S.C28H27NO4S.C24H25NO4S/c1-32(2)28-20-10-18-26-25(28)17-11-21-29(26)37(35,36)31-27-19-9-7-15-23(27)14-5-3-4-12-22-13-6-8-16-24(22)30(33)34;30-28(31)26-16-8-6-12-22(26)11-2-1-3-13-23-14-7-9-17-27(23)29-34(32,33)25-19-18-21-10-4-5-15-24(21)20-25;26-24(27)22-17-9-7-12-19(22)11-3-1-4-13-20-14-8-10-18-23(20)25-30(28,29)21-15-5-2-6-16-21/h6-11,13,15-21,31H,3-5,12,14H2,1-2H3,(H,33,34);4-10,12,14-20,29H,1-3,11,13H2,(H,30,31);2,5-10,12,14-18,25H,1,3-4,11,13H2,(H,26,27)
• InChIKey: VZGRQZYXGZCUKI-UHFFFAOYSA-N
• XLogP: 17.80
• TPSA: 253.65 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 31
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1413.79
LogP ≤ 5	17.80
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(benzenesulfonamido)phenyl]pentyl]benzoic acid;2-[5-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]phenyl]pentyl]benzoic acid;2-[5-[2-(naphthalen-2-ylsulfonylamino)phenyl]pentyl]benzoic acid?

The IUPAC name of 2-[5-[2-(benzenesulfonamido)phenyl]pentyl]benzoic acid;2-[5-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]phenyl]pentyl]benzoic acid;2-[5-[2-(naphthalen-2-ylsulfonylamino)phenyl]pentyl]benzoic acid (CID 161441001) is 2-[5-[2-(benzenesulfonamido)phenyl]pentyl]benzoic acid;2-[5-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]phenyl]pentyl]benzoic acid;2-[5-[2-(naphthalen-2-ylsulfonylamino)phenyl]pentyl]benzoic acid.

What is the SMILES notation for 2-[5-[2-(benzenesulfonamido)phenyl]pentyl]benzoic acid;2-[5-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]phenyl]pentyl]benzoic acid;2-[5-[2-(naphthalen-2-ylsulfonylamino)phenyl]pentyl]benzoic acid?

The canonical SMILES for 2-[5-[2-(benzenesulfonamido)phenyl]pentyl]benzoic acid;2-[5-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]phenyl]pentyl]benzoic acid;2-[5-[2-(naphthalen-2-ylsulfonylamino)phenyl]pentyl]benzoic acid is CN(C)c1cccc2c(S(=O)(=O)Nc3ccccc3CCCCCc3ccccc3C(=O)O)cccc12.O=C(O)c1ccccc1CCCCCc1ccccc1NS(=O)(=O)c1ccc2ccccc2c1.O=C(O)c1ccccc1CCCCCc1ccccc1NS(=O)(=O)c1ccccc1.

What is the InChIKey of 2-[5-[2-(benzenesulfonamido)phenyl]pentyl]benzoic acid;2-[5-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]phenyl]pentyl]benzoic acid;2-[5-[2-(naphthalen-2-ylsulfonylamino)phenyl]pentyl]benzoic acid?

The InChIKey is VZGRQZYXGZCUKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O4S.C28H27NO4S.C24H25NO4S/c1-32(2)28-20-10-18-26-25(28)17-11-21-29(26)37(35,36)31-27-19-9-7-15-23(27)14-5-3-4-12-22-13-6-8-16-24(22)30(33)34;30-28(31)26-16-8-6-12-22(26)11-2-1-3-13-23-14-7-9-17-27(23)29-34(32,33)25-19-18-21-10-4-5-15-24(21)20-25;26-24(27)22-17-9-7-12-19(22)11-3-1-4-13-20-14-8-10-18-23(20)25-30(28,29)21-15-5-2-6-16-21/h6-11,13,15-21,31H,3-5,12,14H2,1-2H3,(H,33,34);4-10,12,14-20,29H,1-3,11,13H2,(H,30,31);2,5-10,12,14-18,25H,1,3-4,11,13H2,(H,26,27).

What are the key properties of 2-[5-[2-(benzenesulfonamido)phenyl]pentyl]benzoic acid;2-[5-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]phenyl]pentyl]benzoic acid;2-[5-[2-(naphthalen-2-ylsulfonylamino)phenyl]pentyl]benzoic acid?

2-[5-[2-(benzenesulfonamido)phenyl]pentyl]benzoic acid;2-[5-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]phenyl]pentyl]benzoic acid;2-[5-[2-(naphthalen-2-ylsulfonylamino)phenyl]pentyl]benzoic acid has a molecular weight of 1413.79 g/mol, XLogP of 17.80, 31 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[2-(benzenesulfonamido)phenyl]pentyl]benzoic acid;2-[5-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]phenyl]pentyl]benzoic acid;2-[5-[2-(naphthalen-2-ylsulfonylamino)phenyl]pentyl]benzoic acid is sourced from PubChem (CID 161441001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).