2-[2-[2-(naphthalen-1-ylsulfonylamino)phenyl]ethyl]benzoic acid

C25H21NO4S — CID 68691994

IUPAC2-[2-[2-(naphthalen-1-ylsulfonylamino)phenyl]ethyl]benzoic acid
SMILESO=C(O)c1ccccc1CCc1ccccc1NS(=O)(=O)c1cccc2ccccc12
InChIInChI=1S/C25H21NO4S/c27-25(28)22-13-5-2-9-19(22)16-17-20-10-3-6-14-23(20)26-31(29,30)24-15-7-11-18-8-1-4-12-21(18)24/h1-15,26H,16-17H2,(H,27,28)
InChIKeyXEXXNDUXHJIGCL-UHFFFAOYSA-N
MW431.51 g/mol
LogP5.12
Rot. Bonds7

About 2-[2-[2-(naphthalen-1-ylsulfonylamino)phenyl]ethyl]benzoic acid

2-[2-[2-(naphthalen-1-ylsulfonylamino)phenyl]ethyl]benzoic acid (PubChem CID 68691994) has the molecular formula C25H21NO4S and a molecular weight of 431.51 g/mol. Its IUPAC name is 2-[2-[2-(naphthalen-1-ylsulfonylamino)phenyl]ethyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[2-(naphthalen-1-ylsulfonylamino)phenyl]ethyl]benzoic acid
PubChem CID68691994
Molecular FormulaC25H21NO4S
Molecular Weight431.51 g/mol
Exact Mass431.12
IUPAC Name2-[2-[2-(naphthalen-1-ylsulfonylamino)phenyl]ethyl]benzoic acid
SMILESO=C(O)c1ccccc1CCc1ccccc1NS(=O)(=O)c1cccc2ccccc12
InChIInChI=1S/C25H21NO4S/c27-25(28)22-13-5-2-9-19(22)16-17-20-10-3-6-14-23(20)26-31(29,30)24-15-7-11-18-8-1-4-12-21(18)24/h1-15,26H,16-17H2,(H,27,28)
InChIKeyXEXXNDUXHJIGCL-UHFFFAOYSA-N
XLogP5.12
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.51
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]phenyl]propyl]benzoic acid
CID 68691274
2-[5-[2-(quinolin-8-ylsulfonylamino)phenyl]pentyl]benzoic acid
CID 11525761
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-(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
5-bromo-2-(naphthalen-1-ylsulfonylamino)benzoic acid
CID 68865312
2-[2-[2-[(4-chlorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid
CID 68687615
2-[5-[2-[(3-methoxyphenyl)sulfonylamino]phenyl]pentyl]benzoic acid
CID 68689980
N-phenylnaphthalene-1-sulfonamide
CID 3816137
2-[7-(naphthalen-1-ylsulfonylamino)indol-1-yl]acetic acid
CID 59473753
3-(isoquinolin-5-ylsulfonylamino)-2-methylbenzoic acid
CID 131962177
N-(2-acetyl-3-chlorophenyl)naphthalene-1-sulfonamide
CID 22888906

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(naphthalen-1-ylsulfonylamino)phenyl]ethyl]benzoic acid?
The IUPAC name of 2-[2-[2-(naphthalen-1-ylsulfonylamino)phenyl]ethyl]benzoic acid (CID 68691994) is 2-[2-[2-(naphthalen-1-ylsulfonylamino)phenyl]ethyl]benzoic acid.
What is the SMILES notation for 2-[2-[2-(naphthalen-1-ylsulfonylamino)phenyl]ethyl]benzoic acid?
The canonical SMILES for 2-[2-[2-(naphthalen-1-ylsulfonylamino)phenyl]ethyl]benzoic acid is O=C(O)c1ccccc1CCc1ccccc1NS(=O)(=O)c1cccc2ccccc12.
What is the InChIKey of 2-[2-[2-(naphthalen-1-ylsulfonylamino)phenyl]ethyl]benzoic acid?
The InChIKey is XEXXNDUXHJIGCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO4S/c27-25(28)22-13-5-2-9-19(22)16-17-20-10-3-6-14-23(20)26-31(29,30)24-15-7-11-18-8-1-4-12-21(18)24/h1-15,26H,16-17H2,(H,27,28).
What are the key properties of 2-[2-[2-(naphthalen-1-ylsulfonylamino)phenyl]ethyl]benzoic acid?
2-[2-[2-(naphthalen-1-ylsulfonylamino)phenyl]ethyl]benzoic acid has a molecular weight of 431.51 g/mol, XLogP of 5.12, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(naphthalen-1-ylsulfonylamino)phenyl]ethyl]benzoic acid is sourced from PubChem (CID 68691994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).