4-[2-(hexadecylsulfonylamino)ethyl]benzoic acid

C25H43NO4S — CID 12945832

IUPAC4-[2-(hexadecylsulfonylamino)ethyl]benzoic acid
SMILESCCCCCCCCCCCCCCCCS(=O)(=O)NCCc1ccc(C(=O)O)cc1
InChIInChI=1S/C25H43NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22-31(29,30)26-21-20-23-16-18-24(19-17-23)25(27)28/h16-19,26H,2-15,20-22H2,1H3,(H,27,28)
InChIKeyYUYHDAZMHAOVHN-UHFFFAOYSA-N
MW453.69 g/mol
LogP6.33
Rot. Bonds20

About 4-[2-(hexadecylsulfonylamino)ethyl]benzoic acid

4-[2-(hexadecylsulfonylamino)ethyl]benzoic acid (PubChem CID 12945832) has the molecular formula C25H43NO4S and a molecular weight of 453.69 g/mol. Its IUPAC name is 4-[2-(hexadecylsulfonylamino)ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-(hexadecylsulfonylamino)ethyl]benzoic acid
PubChem CID12945832
Molecular FormulaC25H43NO4S
Molecular Weight453.69 g/mol
Exact Mass453.29
IUPAC Name4-[2-(hexadecylsulfonylamino)ethyl]benzoic acid
SMILESCCCCCCCCCCCCCCCCS(=O)(=O)NCCc1ccc(C(=O)O)cc1
InChIInChI=1S/C25H43NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22-31(29,30)26-21-20-23-16-18-24(19-17-23)25(27)28/h16-19,26H,2-15,20-22H2,1H3,(H,27,28)
InChIKeyYUYHDAZMHAOVHN-UHFFFAOYSA-N
XLogP6.33
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.69
LogP ≤ 56.33
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

4-[2-(3-methoxypropylsulfonylamino)ethyl]benzoic acid
CID 63290444
4-[[(4-hexylphenyl)sulfonylamino]methyl]benzoic acid
CID 84556982
[4-[2-(decylsulfonylamino)ethyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 23547581
4-[2-(cyclopropylmethylsulfonylamino)ethyl]benzoic acid
CID 64987591
4-[2-(diethylsulfamoylamino)ethyl]benzoic acid
CID 43234508
4-(4-dodecylphenyl)benzoic acid
CID 3092136
CID 69445910
CID 69445910
4-butylbenzoic acid;zinc
CID 175174767
4-[2-[(2-propylsulfonylacetyl)amino]ethyl]benzoic acid
CID 119168684
N-octyl-2-(2-phenylethylamino)ethanesulfonamide
CID 45479968
2-(decylsulfonylamino)ethylcarbamic acid
CID 90012721
4-[(E)-octadec-9-enyl]benzoic acid
CID 67928676

Frequently Asked Questions

What is the IUPAC name of 4-[2-(hexadecylsulfonylamino)ethyl]benzoic acid?
The IUPAC name of 4-[2-(hexadecylsulfonylamino)ethyl]benzoic acid (CID 12945832) is 4-[2-(hexadecylsulfonylamino)ethyl]benzoic acid.
What is the SMILES notation for 4-[2-(hexadecylsulfonylamino)ethyl]benzoic acid?
The canonical SMILES for 4-[2-(hexadecylsulfonylamino)ethyl]benzoic acid is CCCCCCCCCCCCCCCCS(=O)(=O)NCCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-(hexadecylsulfonylamino)ethyl]benzoic acid?
The InChIKey is YUYHDAZMHAOVHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H43NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22-31(29,30)26-21-20-23-16-18-24(19-17-23)25(27)28/h16-19,26H,2-15,20-22H2,1H3,(H,27,28).
What are the key properties of 4-[2-(hexadecylsulfonylamino)ethyl]benzoic acid?
4-[2-(hexadecylsulfonylamino)ethyl]benzoic acid has a molecular weight of 453.69 g/mol, XLogP of 6.33, 20 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(hexadecylsulfonylamino)ethyl]benzoic acid is sourced from PubChem (CID 12945832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).