4-[[(4-hexylphenyl)sulfonylamino]methyl]benzoic acid

C20H25NO4S — CID 84556982

IUPAC4-[[(4-hexylphenyl)sulfonylamino]methyl]benzoic acid
SMILESCCCCCCc1ccc(S(=O)(=O)NCc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C20H25NO4S/c1-2-3-4-5-6-16-9-13-19(14-10-16)26(24,25)21-15-17-7-11-18(12-8-17)20(22)23/h7-14,21H,2-6,15H2,1H3,(H,22,23)
InChIKeyJLYHQGZSXFXSCW-UHFFFAOYSA-N
MW375.49 g/mol
LogP3.99
Rot. Bonds10

About 4-[[(4-hexylphenyl)sulfonylamino]methyl]benzoic acid

4-[[(4-hexylphenyl)sulfonylamino]methyl]benzoic acid (PubChem CID 84556982) has the molecular formula C20H25NO4S and a molecular weight of 375.49 g/mol. Its IUPAC name is 4-[[(4-hexylphenyl)sulfonylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(4-hexylphenyl)sulfonylamino]methyl]benzoic acid
PubChem CID84556982
Molecular FormulaC20H25NO4S
Molecular Weight375.49 g/mol
Exact Mass375.15
IUPAC Name4-[[(4-hexylphenyl)sulfonylamino]methyl]benzoic acid
SMILESCCCCCCc1ccc(S(=O)(=O)NCc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C20H25NO4S/c1-2-3-4-5-6-16-9-13-19(14-10-16)26(24,25)21-15-17-7-11-18(12-8-17)20(22)23/h7-14,21H,2-6,15H2,1H3,(H,22,23)
InChIKeyJLYHQGZSXFXSCW-UHFFFAOYSA-N
XLogP3.99
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 53.99
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-hexyl-N-[(4-methylphenyl)methyl]benzenesulfonamide
CID 84556939
4-[(4-bromophenyl)methylsulfamoyl]benzoic acid
CID 60725668
4-(4-dodecylphenyl)benzoic acid
CID 3092136
N-hydroxy-4-[[(4-propylphenyl)sulfonylamino]methyl]benzamide
CID 87748545
N-benzyl-4-(3-hydroxypropyl)benzenesulfonamide
CID 39436087
4-hexyl-N-(2-hydroxypropyl)benzenesulfonamide
CID 84558138
4-octatriacontylbenzenesulfonic acid
CID 101306527
4-heptacosylbenzenesulfonic acid
CID 101306334
4-pentatetracontylbenzenesulfonic acid
CID 101306652
4-[2-(hexadecylsulfonylamino)ethyl]benzoic acid
CID 12945832
4-butylbenzoic acid;zinc
CID 175174767
CID 69445910
CID 69445910

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-hexylphenyl)sulfonylamino]methyl]benzoic acid?
The IUPAC name of 4-[[(4-hexylphenyl)sulfonylamino]methyl]benzoic acid (CID 84556982) is 4-[[(4-hexylphenyl)sulfonylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(4-hexylphenyl)sulfonylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[(4-hexylphenyl)sulfonylamino]methyl]benzoic acid is CCCCCCc1ccc(S(=O)(=O)NCc2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[[(4-hexylphenyl)sulfonylamino]methyl]benzoic acid?
The InChIKey is JLYHQGZSXFXSCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO4S/c1-2-3-4-5-6-16-9-13-19(14-10-16)26(24,25)21-15-17-7-11-18(12-8-17)20(22)23/h7-14,21H,2-6,15H2,1H3,(H,22,23).
What are the key properties of 4-[[(4-hexylphenyl)sulfonylamino]methyl]benzoic acid?
4-[[(4-hexylphenyl)sulfonylamino]methyl]benzoic acid has a molecular weight of 375.49 g/mol, XLogP of 3.99, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-hexylphenyl)sulfonylamino]methyl]benzoic acid is sourced from PubChem (CID 84556982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).