2-[3-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]phenyl]propyl]benzoic acid

C28H28N2O4S — CID 68691274

IUPAC2-[3-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]phenyl]propyl]benzoic acid
SMILESCN(C)c1cccc2c(S(=O)(=O)Nc3ccccc3CCCc3ccccc3C(=O)O)cccc12
InChIInChI=1S/C28H28N2O4S/c1-30(2)26-18-8-16-24-23(26)15-9-19-27(24)35(33,34)29-25-17-6-4-11-21(25)13-7-12-20-10-3-5-14-22(20)28(31)32/h3-6,8-11,14-19,29H,7,12-13H2,1-2H3,(H,31,32)
InChIKeyNCWUIMRTDRXWEB-UHFFFAOYSA-N
MW488.61 g/mol
LogP5.58
Rot. Bonds9

About 2-[3-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]phenyl]propyl]benzoic acid

2-[3-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]phenyl]propyl]benzoic acid (PubChem CID 68691274) has the molecular formula C28H28N2O4S and a molecular weight of 488.61 g/mol. Its IUPAC name is 2-[3-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]phenyl]propyl]benzoic acid.

Molecular Properties

Compound Name2-[3-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]phenyl]propyl]benzoic acid
PubChem CID68691274
Molecular FormulaC28H28N2O4S
Molecular Weight488.61 g/mol
Exact Mass488.18
IUPAC Name2-[3-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]phenyl]propyl]benzoic acid
SMILESCN(C)c1cccc2c(S(=O)(=O)Nc3ccccc3CCCc3ccccc3C(=O)O)cccc12
InChIInChI=1S/C28H28N2O4S/c1-30(2)26-18-8-16-24-23(26)15-9-19-27(24)35(33,34)29-25-17-6-4-11-21(25)13-7-12-20-10-3-5-14-22(20)28(31)32/h3-6,8-11,14-19,29H,7,12-13H2,1-2H3,(H,31,32)
InChIKeyNCWUIMRTDRXWEB-UHFFFAOYSA-N
XLogP5.58
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.61
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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
2-[2-[2-(naphthalen-1-ylsulfonylamino)phenyl]ethyl]benzoic acid
CID 68691994
5-(dimethylamino)-N-(2-hydroxyphenyl)naphthalene-1-sulfonamide
CID 25048383
2-[3-[2-[[2-(trifluoromethyl)phenyl]sulfonylamino]phenyl]propyl]benzoic acid
CID 68691483
2-[5-[2-[[2-(trifluoromethyl)phenyl]sulfonylamino]phenyl]pentyl]benzoic acid
CID 68691951
2-[5-[2-(quinolin-8-ylsulfonylamino)phenyl]pentyl]benzoic acid
CID 11525761
4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]benzoic acid
CID 15839021
5-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]naphthalene-1-sulfonyl chloride
CID 71401329
2-[5-[2-[(3-methoxyphenyl)sulfonylamino]phenyl]pentyl]benzoic acid
CID 68689980
5-(dimethylamino)-N-(2-hydroxy-4-methylphenyl)naphthalene-1-sulfonamide
CID 122149480
2-[2-[2-[(4-chlorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid
CID 68687615
5-(dimethylamino)-N-[6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexyl]naphthalene-1-sulfonamide
CID 14008934

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]phenyl]propyl]benzoic acid?
The IUPAC name of 2-[3-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]phenyl]propyl]benzoic acid (CID 68691274) is 2-[3-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]phenyl]propyl]benzoic acid.
What is the SMILES notation for 2-[3-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]phenyl]propyl]benzoic acid?
The canonical SMILES for 2-[3-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]phenyl]propyl]benzoic acid is CN(C)c1cccc2c(S(=O)(=O)Nc3ccccc3CCCc3ccccc3C(=O)O)cccc12.
What is the InChIKey of 2-[3-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]phenyl]propyl]benzoic acid?
The InChIKey is NCWUIMRTDRXWEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O4S/c1-30(2)26-18-8-16-24-23(26)15-9-19-27(24)35(33,34)29-25-17-6-4-11-21(25)13-7-12-20-10-3-5-14-22(20)28(31)32/h3-6,8-11,14-19,29H,7,12-13H2,1-2H3,(H,31,32).
What are the key properties of 2-[3-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]phenyl]propyl]benzoic acid?
2-[3-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]phenyl]propyl]benzoic acid has a molecular weight of 488.61 g/mol, XLogP of 5.58, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]phenyl]propyl]benzoic acid is sourced from PubChem (CID 68691274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).