5-[(4-hexylbenzoyl)amino]-2-methylbenzenesulfonic acid

C20H25NO4S — CID 139946823

IUPAC5-[(4-hexylbenzoyl)amino]-2-methylbenzenesulfonic acid
SMILESCCCCCCc1ccc(C(=O)Nc2ccc(C)c(S(=O)(=O)O)c2)cc1
InChIInChI=1S/C20H25NO4S/c1-3-4-5-6-7-16-9-11-17(12-10-16)20(22)21-18-13-8-15(2)19(14-18)26(23,24)25/h8-14H,3-7H2,1-2H3,(H,21,22)(H,23,24,25)
InChIKeyXGCZHAVTEZOITM-UHFFFAOYSA-N
MW375.49 g/mol
LogP4.62
Rot. Bonds8

About 5-[(4-hexylbenzoyl)amino]-2-methylbenzenesulfonic acid

5-[(4-hexylbenzoyl)amino]-2-methylbenzenesulfonic acid (PubChem CID 139946823) has the molecular formula C20H25NO4S and a molecular weight of 375.49 g/mol. Its IUPAC name is 5-[(4-hexylbenzoyl)amino]-2-methylbenzenesulfonic acid.

Molecular Properties

Compound Name5-[(4-hexylbenzoyl)amino]-2-methylbenzenesulfonic acid
PubChem CID139946823
Molecular FormulaC20H25NO4S
Molecular Weight375.49 g/mol
Exact Mass375.15
IUPAC Name5-[(4-hexylbenzoyl)amino]-2-methylbenzenesulfonic acid
SMILESCCCCCCc1ccc(C(=O)Nc2ccc(C)c(S(=O)(=O)O)c2)cc1
InChIInChI=1S/C20H25NO4S/c1-3-4-5-6-7-16-9-11-17(12-10-16)20(22)21-18-13-8-15(2)19(14-18)26(23,24)25/h8-14H,3-7H2,1-2H3,(H,21,22)(H,23,24,25)
InChIKeyXGCZHAVTEZOITM-UHFFFAOYSA-N
XLogP4.62
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-methyl-4-[(4-octylbenzoyl)amino]benzenesulfonic acid
CID 139945331
2-fluoro-5-[(4-hexylbenzoyl)amino]benzenesulfonic acid
CID 139946874
5-[(4-butylbenzoyl)amino]-2-fluorobenzenesulfonic acid
CID 139946902
5-[(4-chlorobenzoyl)amino]-2-methylbenzenesulfonic acid
CID 139946842
N-(4-ethylphenyl)-4-pentylbenzamide
CID 142206594
4-ethyl-N-[4-methyl-3-(methylsulfamoyl)phenyl]benzamide
CID 18190078
4-butyl-N-(3,4-dichlorophenyl)benzamide
CID 3618565
N-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]-4-heptylbenzamide
CID 143018159
N-(4-butylphenyl)-4-hydroxy-3-methylbenzamide
CID 107676610
N-butylbutan-1-amine;4-dodecylbenzenesulfonic acid
CID 173355356
4-butoxy-N-[3-(diethylsulfamoyl)-4-methylphenyl]benzamide
CID 18205717
N-(4-butylphenyl)-4-chloro-3-[(3,4-dimethylphenyl)sulfamoyl]benzamide
CID 126416752

Frequently Asked Questions

What is the IUPAC name of 5-[(4-hexylbenzoyl)amino]-2-methylbenzenesulfonic acid?
The IUPAC name of 5-[(4-hexylbenzoyl)amino]-2-methylbenzenesulfonic acid (CID 139946823) is 5-[(4-hexylbenzoyl)amino]-2-methylbenzenesulfonic acid.
What is the SMILES notation for 5-[(4-hexylbenzoyl)amino]-2-methylbenzenesulfonic acid?
The canonical SMILES for 5-[(4-hexylbenzoyl)amino]-2-methylbenzenesulfonic acid is CCCCCCc1ccc(C(=O)Nc2ccc(C)c(S(=O)(=O)O)c2)cc1.
What is the InChIKey of 5-[(4-hexylbenzoyl)amino]-2-methylbenzenesulfonic acid?
The InChIKey is XGCZHAVTEZOITM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO4S/c1-3-4-5-6-7-16-9-11-17(12-10-16)20(22)21-18-13-8-15(2)19(14-18)26(23,24)25/h8-14H,3-7H2,1-2H3,(H,21,22)(H,23,24,25).
What are the key properties of 5-[(4-hexylbenzoyl)amino]-2-methylbenzenesulfonic acid?
5-[(4-hexylbenzoyl)amino]-2-methylbenzenesulfonic acid has a molecular weight of 375.49 g/mol, XLogP of 4.62, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-hexylbenzoyl)amino]-2-methylbenzenesulfonic acid is sourced from PubChem (CID 139946823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).