3-[2-[2-(hexadecylsulfonylamino)phenyl]ethyl]benzoic acid

C31H47NO4S — CID 68691257

IUPAC3-[2-[2-(hexadecylsulfonylamino)phenyl]ethyl]benzoic acid
SMILESCCCCCCCCCCCCCCCCS(=O)(=O)Nc1ccccc1CCc1cccc(C(=O)O)c1
InChIInChI=1S/C31H47NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25-37(35,36)32-30-22-16-15-20-28(30)24-23-27-19-18-21-29(26-27)31(33)34/h15-16,18-22,26,32H,2-14,17,23-25H2,1H3,(H,33,34)
InChIKeyWMZJYXOKSIVCNB-UHFFFAOYSA-N
MW529.79 g/mol
LogP8.39
Rot. Bonds21

About 3-[2-[2-(hexadecylsulfonylamino)phenyl]ethyl]benzoic acid

3-[2-[2-(hexadecylsulfonylamino)phenyl]ethyl]benzoic acid (PubChem CID 68691257) has the molecular formula C31H47NO4S and a molecular weight of 529.79 g/mol. Its IUPAC name is 3-[2-[2-(hexadecylsulfonylamino)phenyl]ethyl]benzoic acid.

Molecular Properties

Compound Name3-[2-[2-(hexadecylsulfonylamino)phenyl]ethyl]benzoic acid
PubChem CID68691257
Molecular FormulaC31H47NO4S
Molecular Weight529.79 g/mol
Exact Mass529.32
IUPAC Name3-[2-[2-(hexadecylsulfonylamino)phenyl]ethyl]benzoic acid
SMILESCCCCCCCCCCCCCCCCS(=O)(=O)Nc1ccccc1CCc1cccc(C(=O)O)c1
InChIInChI=1S/C31H47NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25-37(35,36)32-30-22-16-15-20-28(30)24-23-27-19-18-21-29(26-27)31(33)34/h15-16,18-22,26,32H,2-14,17,23-25H2,1H3,(H,33,34)
InChIKeyWMZJYXOKSIVCNB-UHFFFAOYSA-N
XLogP8.39
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.79
LogP ≤ 58.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 122178580
3-(octylsulfonylamino)benzoic acid
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CID 68688402
N-[2-(2-hydroxyethyl)phenyl]butane-1-sulfonamide
CID 173327955
N-(2-hydroxyphenyl)dodecane-1-sulfonamide
CID 3509562
2-[2-(3-carboxyphenyl)ethyl]benzoic acid
CID 22404884
3-[2-[2-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]phenyl]ethyl]benzoic acid
CID 87541848
3-[3-[2-[(2,4-difluorophenyl)sulfonylamino]phenyl]propyl]benzoic acid
CID 68691946
3-[2-[(2-methylphenyl)methylsulfonylamino]ethyl]benzoic acid
CID 166224462
3-[2-[2-[(2,6-difluorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid;3-[2-[2-[(5-fluoro-2-methylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid
CID 158528595
3-[2-[4-[(4-butylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid
CID 68688780
3-octadec-7-enylbenzoic acid
CID 142668812

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(hexadecylsulfonylamino)phenyl]ethyl]benzoic acid?
The IUPAC name of 3-[2-[2-(hexadecylsulfonylamino)phenyl]ethyl]benzoic acid (CID 68691257) is 3-[2-[2-(hexadecylsulfonylamino)phenyl]ethyl]benzoic acid.
What is the SMILES notation for 3-[2-[2-(hexadecylsulfonylamino)phenyl]ethyl]benzoic acid?
The canonical SMILES for 3-[2-[2-(hexadecylsulfonylamino)phenyl]ethyl]benzoic acid is CCCCCCCCCCCCCCCCS(=O)(=O)Nc1ccccc1CCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[2-[2-(hexadecylsulfonylamino)phenyl]ethyl]benzoic acid?
The InChIKey is WMZJYXOKSIVCNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H47NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25-37(35,36)32-30-22-16-15-20-28(30)24-23-27-19-18-21-29(26-27)31(33)34/h15-16,18-22,26,32H,2-14,17,23-25H2,1H3,(H,33,34).
What are the key properties of 3-[2-[2-(hexadecylsulfonylamino)phenyl]ethyl]benzoic acid?
3-[2-[2-(hexadecylsulfonylamino)phenyl]ethyl]benzoic acid has a molecular weight of 529.79 g/mol, XLogP of 8.39, 21 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(hexadecylsulfonylamino)phenyl]ethyl]benzoic acid is sourced from PubChem (CID 68691257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).