2-methyl-4-[(4-octylbenzoyl)amino]benzenesulfonic acid

C22H29NO4S — CID 139945331

IUPAC2-methyl-4-[(4-octylbenzoyl)amino]benzenesulfonic acid
SMILESCCCCCCCCc1ccc(C(=O)Nc2ccc(S(=O)(=O)O)c(C)c2)cc1
InChIInChI=1S/C22H29NO4S/c1-3-4-5-6-7-8-9-18-10-12-19(13-11-18)22(24)23-20-14-15-21(17(2)16-20)28(25,26)27/h10-16H,3-9H2,1-2H3,(H,23,24)(H,25,26,27)
InChIKeySJYIXKXGFKJFLD-UHFFFAOYSA-N
MW403.54 g/mol
LogP5.40
Rot. Bonds10

About 2-methyl-4-[(4-octylbenzoyl)amino]benzenesulfonic acid

2-methyl-4-[(4-octylbenzoyl)amino]benzenesulfonic acid (PubChem CID 139945331) has the molecular formula C22H29NO4S and a molecular weight of 403.54 g/mol. Its IUPAC name is 2-methyl-4-[(4-octylbenzoyl)amino]benzenesulfonic acid.

Molecular Properties

Compound Name2-methyl-4-[(4-octylbenzoyl)amino]benzenesulfonic acid
PubChem CID139945331
Molecular FormulaC22H29NO4S
Molecular Weight403.54 g/mol
Exact Mass403.18
IUPAC Name2-methyl-4-[(4-octylbenzoyl)amino]benzenesulfonic acid
SMILESCCCCCCCCc1ccc(C(=O)Nc2ccc(S(=O)(=O)O)c(C)c2)cc1
InChIInChI=1S/C22H29NO4S/c1-3-4-5-6-7-8-9-18-10-12-19(13-11-18)22(24)23-20-14-15-21(17(2)16-20)28(25,26)27/h10-16H,3-9H2,1-2H3,(H,23,24)(H,25,26,27)
InChIKeySJYIXKXGFKJFLD-UHFFFAOYSA-N
XLogP5.40
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.54
LogP ≤ 55.40
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

5-[(4-hexylbenzoyl)amino]-2-methylbenzenesulfonic acid
CID 139946823
2-fluoro-5-[(4-hexylbenzoyl)amino]benzenesulfonic acid
CID 139946874
5-[(4-butylbenzoyl)amino]-2-fluorobenzenesulfonic acid
CID 139946902
N-(4-ethylphenyl)-4-pentylbenzamide
CID 142206594
4-butyl-N-(3,4-dichlorophenyl)benzamide
CID 3618565
2-acetyl-4-dodecylbenzenesulfonic acid
CID 87622601
N-(4-butylphenyl)-4-hydroxy-3-methylbenzamide
CID 107676610
N-(4-butylphenyl)-4-chloro-3-[(3,4-dimethylphenyl)sulfamoyl]benzamide
CID 126416752
4-heptacosylbenzenesulfonic acid
CID 101306334
4-pentatetracontylbenzenesulfonic acid
CID 101306652
4-octatriacontylbenzenesulfonic acid
CID 101306527
4-pentylbenzoyl bromide
CID 87349955

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[(4-octylbenzoyl)amino]benzenesulfonic acid?
The IUPAC name of 2-methyl-4-[(4-octylbenzoyl)amino]benzenesulfonic acid (CID 139945331) is 2-methyl-4-[(4-octylbenzoyl)amino]benzenesulfonic acid.
What is the SMILES notation for 2-methyl-4-[(4-octylbenzoyl)amino]benzenesulfonic acid?
The canonical SMILES for 2-methyl-4-[(4-octylbenzoyl)amino]benzenesulfonic acid is CCCCCCCCc1ccc(C(=O)Nc2ccc(S(=O)(=O)O)c(C)c2)cc1.
What is the InChIKey of 2-methyl-4-[(4-octylbenzoyl)amino]benzenesulfonic acid?
The InChIKey is SJYIXKXGFKJFLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO4S/c1-3-4-5-6-7-8-9-18-10-12-19(13-11-18)22(24)23-20-14-15-21(17(2)16-20)28(25,26)27/h10-16H,3-9H2,1-2H3,(H,23,24)(H,25,26,27).
What are the key properties of 2-methyl-4-[(4-octylbenzoyl)amino]benzenesulfonic acid?
2-methyl-4-[(4-octylbenzoyl)amino]benzenesulfonic acid has a molecular weight of 403.54 g/mol, XLogP of 5.40, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[(4-octylbenzoyl)amino]benzenesulfonic acid is sourced from PubChem (CID 139945331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).