2-[5-[2-[(3-methoxyphenyl)sulfonylamino]phenyl]pentyl]benzoic acid

C25H27NO5S — CID 68689980

IUPAC2-[5-[2-[(3-methoxyphenyl)sulfonylamino]phenyl]pentyl]benzoic acid
SMILESCOc1cccc(S(=O)(=O)Nc2ccccc2CCCCCc2ccccc2C(=O)O)c1
InChIInChI=1S/C25H27NO5S/c1-31-21-14-9-15-22(18-21)32(29,30)26-24-17-8-6-13-20(24)12-4-2-3-10-19-11-5-7-16-23(19)25(27)28/h5-9,11,13-18,26H,2-4,10,12H2,1H3,(H,27,28)
InChIKeyJHPZWKRLAZJQQY-UHFFFAOYSA-N
MW453.56 g/mol
LogP5.15
Rot. Bonds11

About 2-[5-[2-[(3-methoxyphenyl)sulfonylamino]phenyl]pentyl]benzoic acid

2-[5-[2-[(3-methoxyphenyl)sulfonylamino]phenyl]pentyl]benzoic acid (PubChem CID 68689980) has the molecular formula C25H27NO5S and a molecular weight of 453.56 g/mol. Its IUPAC name is 2-[5-[2-[(3-methoxyphenyl)sulfonylamino]phenyl]pentyl]benzoic acid.

Molecular Properties

Compound Name2-[5-[2-[(3-methoxyphenyl)sulfonylamino]phenyl]pentyl]benzoic acid
PubChem CID68689980
Molecular FormulaC25H27NO5S
Molecular Weight453.56 g/mol
Exact Mass453.16
IUPAC Name2-[5-[2-[(3-methoxyphenyl)sulfonylamino]phenyl]pentyl]benzoic acid
SMILESCOc1cccc(S(=O)(=O)Nc2ccccc2CCCCCc2ccccc2C(=O)O)c1
InChIInChI=1S/C25H27NO5S/c1-31-21-14-9-15-22(18-21)32(29,30)26-24-17-8-6-13-20(24)12-4-2-3-10-19-11-5-7-16-23(19)25(27)28/h5-9,11,13-18,26H,2-4,10,12H2,1H3,(H,27,28)
InChIKeyJHPZWKRLAZJQQY-UHFFFAOYSA-N
XLogP5.15
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.56
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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-[3-[(4-butylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid;2-[2-[3-[(3-methoxyphenyl)sulfonylamino]phenyl]ethyl]benzoic acid
CID 158194945
2-[5-[2-[[2-(trifluoromethyl)phenyl]sulfonylamino]phenyl]pentyl]benzoic acid
CID 68691951
2-[2-[2-[(4-chlorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid
CID 68687615
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-[2-[2-(naphthalen-1-ylsulfonylamino)phenyl]ethyl]benzoic acid
CID 68691994
4-[(3-methoxyphenyl)sulfonylamino]-2-methyl-1H-pyrrole-3-carboxylic acid
CID 82877622
3-methoxy-N-[4-[(3-methoxyphenyl)sulfonylamino]naphthalen-1-yl]benzenesulfonamide
CID 122194678
2-[2-[4-[(3-methoxyphenyl)sulfonylamino]phenoxy]ethoxy]benzoic acid
CID 68688879
3-methoxy-N-(2-methylsulfanylphenyl)benzenesulfonamide
CID 45369226
2-[3-[2-[[2-(trifluoromethyl)phenyl]sulfonylamino]phenyl]propyl]benzoic acid
CID 68691483

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-[(3-methoxyphenyl)sulfonylamino]phenyl]pentyl]benzoic acid?
The IUPAC name of 2-[5-[2-[(3-methoxyphenyl)sulfonylamino]phenyl]pentyl]benzoic acid (CID 68689980) is 2-[5-[2-[(3-methoxyphenyl)sulfonylamino]phenyl]pentyl]benzoic acid.
What is the SMILES notation for 2-[5-[2-[(3-methoxyphenyl)sulfonylamino]phenyl]pentyl]benzoic acid?
The canonical SMILES for 2-[5-[2-[(3-methoxyphenyl)sulfonylamino]phenyl]pentyl]benzoic acid is COc1cccc(S(=O)(=O)Nc2ccccc2CCCCCc2ccccc2C(=O)O)c1.
What is the InChIKey of 2-[5-[2-[(3-methoxyphenyl)sulfonylamino]phenyl]pentyl]benzoic acid?
The InChIKey is JHPZWKRLAZJQQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO5S/c1-31-21-14-9-15-22(18-21)32(29,30)26-24-17-8-6-13-20(24)12-4-2-3-10-19-11-5-7-16-23(19)25(27)28/h5-9,11,13-18,26H,2-4,10,12H2,1H3,(H,27,28).
What are the key properties of 2-[5-[2-[(3-methoxyphenyl)sulfonylamino]phenyl]pentyl]benzoic acid?
2-[5-[2-[(3-methoxyphenyl)sulfonylamino]phenyl]pentyl]benzoic acid has a molecular weight of 453.56 g/mol, XLogP of 5.15, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-[(3-methoxyphenyl)sulfonylamino]phenyl]pentyl]benzoic acid is sourced from PubChem (CID 68689980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).