5-methyl-2-[2-methyl-4-[(4-propanoylbenzoyl)amino]phenyl]benzenesulfonic acid

C24H23NO5S — CID 157149734

IUPAC5-methyl-2-[2-methyl-4-[(4-propanoylbenzoyl)amino]phenyl]benzenesulfonic acid
SMILESCCC(=O)c1ccc(C(=O)Nc2ccc(-c3ccc(C)cc3S(=O)(=O)O)c(C)c2)cc1
InChIInChI=1S/C24H23NO5S/c1-4-22(26)17-6-8-18(9-7-17)24(27)25-19-10-12-20(16(3)14-19)21-11-5-15(2)13-23(21)31(28,29)30/h5-14H,4H2,1-3H3,(H,25,27)(H,28,29,30)
InChIKeyALCRHBGKOCYNPO-UHFFFAOYSA-N
MW437.52 g/mol
LogP5.06
Rot. Bonds6

About 5-methyl-2-[2-methyl-4-[(4-propanoylbenzoyl)amino]phenyl]benzenesulfonic acid

5-methyl-2-[2-methyl-4-[(4-propanoylbenzoyl)amino]phenyl]benzenesulfonic acid (PubChem CID 157149734) has the molecular formula C24H23NO5S and a molecular weight of 437.52 g/mol. Its IUPAC name is 5-methyl-2-[2-methyl-4-[(4-propanoylbenzoyl)amino]phenyl]benzenesulfonic acid.

Molecular Properties

Compound Name5-methyl-2-[2-methyl-4-[(4-propanoylbenzoyl)amino]phenyl]benzenesulfonic acid
PubChem CID157149734
Molecular FormulaC24H23NO5S
Molecular Weight437.52 g/mol
Exact Mass437.13
IUPAC Name5-methyl-2-[2-methyl-4-[(4-propanoylbenzoyl)amino]phenyl]benzenesulfonic acid
SMILESCCC(=O)c1ccc(C(=O)Nc2ccc(-c3ccc(C)cc3S(=O)(=O)O)c(C)c2)cc1
InChIInChI=1S/C24H23NO5S/c1-4-22(26)17-6-8-18(9-7-17)24(27)25-19-10-12-20(16(3)14-19)21-11-5-15(2)13-23(21)31(28,29)30/h5-14H,4H2,1-3H3,(H,25,27)(H,28,29,30)
InChIKeyALCRHBGKOCYNPO-UHFFFAOYSA-N
XLogP5.06
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.52
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-methyl-2-[2-methyl-4-[(4-propanoylbenzoyl)amino]phenyl]benzenesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-(2,4-dimethylphenyl)-3-methylphenyl]-4-propanoylbenzamide;propyl 4-propanoylbenzoate
CID 90842878
N-[3-methyl-4-[2-methyl-4-(propanoylamino)phenyl]phenyl]propanamide
CID 4316551
2-methyl-4-[(4-octylbenzoyl)amino]benzenesulfonic acid
CID 139945331
5-[(4-chlorobenzoyl)amino]-2-methylbenzenesulfonic acid
CID 139946842
5-[(4-hexylbenzoyl)amino]-2-methylbenzenesulfonic acid
CID 139946823
N-(2,5-dimethylphenyl)-4-(propanoylamino)benzamide
CID 17257324
[4-[(3-acetamido-4-methylphenyl)carbamoyl]phenyl] 2,5-dimethylbenzenesulfonate
CID 55784939
4-(ethylsulfonylamino)-N-(3-methylphenyl)benzamide
CID 2996698
N-(3-benzamidophenyl)-4-[(2,5-dimethylphenyl)sulfonylamino]benzamide
CID 55868933
N-(3,4-dimethylphenyl)-4-(ethylsulfamoyl)benzamide
CID 9416096
(4-propanoylphenyl)carbamic acid
CID 122623771
N-(3-hydroxy-4-methylphenyl)-4-methylbenzamide
CID 837218

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[2-methyl-4-[(4-propanoylbenzoyl)amino]phenyl]benzenesulfonic acid?
The IUPAC name of 5-methyl-2-[2-methyl-4-[(4-propanoylbenzoyl)amino]phenyl]benzenesulfonic acid (CID 157149734) is 5-methyl-2-[2-methyl-4-[(4-propanoylbenzoyl)amino]phenyl]benzenesulfonic acid.
What is the SMILES notation for 5-methyl-2-[2-methyl-4-[(4-propanoylbenzoyl)amino]phenyl]benzenesulfonic acid?
The canonical SMILES for 5-methyl-2-[2-methyl-4-[(4-propanoylbenzoyl)amino]phenyl]benzenesulfonic acid is CCC(=O)c1ccc(C(=O)Nc2ccc(-c3ccc(C)cc3S(=O)(=O)O)c(C)c2)cc1.
What is the InChIKey of 5-methyl-2-[2-methyl-4-[(4-propanoylbenzoyl)amino]phenyl]benzenesulfonic acid?
The InChIKey is ALCRHBGKOCYNPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO5S/c1-4-22(26)17-6-8-18(9-7-17)24(27)25-19-10-12-20(16(3)14-19)21-11-5-15(2)13-23(21)31(28,29)30/h5-14H,4H2,1-3H3,(H,25,27)(H,28,29,30).
What are the key properties of 5-methyl-2-[2-methyl-4-[(4-propanoylbenzoyl)amino]phenyl]benzenesulfonic acid?
5-methyl-2-[2-methyl-4-[(4-propanoylbenzoyl)amino]phenyl]benzenesulfonic acid has a molecular weight of 437.52 g/mol, XLogP of 5.06, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[2-methyl-4-[(4-propanoylbenzoyl)amino]phenyl]benzenesulfonic acid is sourced from PubChem (CID 157149734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).