N-[4-hydroxy-3-(4-methoxyphenyl)sulfonyl-2,5-dimethylphenyl]benzenesulfonamide

C21H21NO6S2 — CID 3572838

IUPACN-[4-hydroxy-3-(4-methoxyphenyl)sulfonyl-2,5-dimethylphenyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)c2c(C)c(NS(=O)(=O)c3ccccc3)cc(C)c2O)cc1
InChIInChI=1S/C21H21NO6S2/c1-14-13-19(22-30(26,27)18-7-5-4-6-8-18)15(2)21(20(14)23)29(24,25)17-11-9-16(28-3)10-12-17/h4-13,22-23H,1-3H3
InChIKeyIKFYYRYGCDTPSU-UHFFFAOYSA-N
MW447.53 g/mol
LogP3.65
Rot. Bonds6

About N-[4-hydroxy-3-(4-methoxyphenyl)sulfonyl-2,5-dimethylphenyl]benzenesulfonamide

N-[4-hydroxy-3-(4-methoxyphenyl)sulfonyl-2,5-dimethylphenyl]benzenesulfonamide (PubChem CID 3572838) has the molecular formula C21H21NO6S2 and a molecular weight of 447.53 g/mol. Its IUPAC name is N-[4-hydroxy-3-(4-methoxyphenyl)sulfonyl-2,5-dimethylphenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[4-hydroxy-3-(4-methoxyphenyl)sulfonyl-2,5-dimethylphenyl]benzenesulfonamide
PubChem CID3572838
Molecular FormulaC21H21NO6S2
Molecular Weight447.53 g/mol
Exact Mass447.08
IUPAC NameN-[4-hydroxy-3-(4-methoxyphenyl)sulfonyl-2,5-dimethylphenyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)c2c(C)c(NS(=O)(=O)c3ccccc3)cc(C)c2O)cc1
InChIInChI=1S/C21H21NO6S2/c1-14-13-19(22-30(26,27)18-7-5-4-6-8-18)15(2)21(20(14)23)29(24,25)17-11-9-16(28-3)10-12-17/h4-13,22-23H,1-3H3
InChIKeyIKFYYRYGCDTPSU-UHFFFAOYSA-N
XLogP3.65
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.53
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_B(41)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Analyze N-[4-hydroxy-3-(4-methoxyphenyl)sulfonyl-2,5-dimethylphenyl]benzenesulfonamide 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-hydroxy-3-(4-methoxyphenyl)sulfonyl-5-methyl-2-propan-2-ylphenyl]benzenesulfonamide
CID 3950145
N-[4-hydroxy-5-(4-methoxyphenyl)sulfonyl-2-methylphenyl]benzenesulfonamide
CID 3950293
N-[5-(4-chlorophenyl)sulfonyl-4-hydroxy-2,3-dimethylphenyl]-4-methoxybenzenesulfonamide
CID 1259998
4-methoxy-N-(5-methoxy-2-methylphenyl)benzenesulfonamide
CID 4564561
N-(3-chloro-2-hydroxyphenyl)-4-methoxybenzenesulfonamide
CID 78995720
N-[3-(benzenesulfonyl)-4-hydroxy-2,6-dimethylphenyl]-4-methylbenzenesulfonamide
CID 4277959
N-[3-(benzenesulfonyl)-4-hydroxy-5-propan-2-ylphenyl]-4-methoxybenzenesulfonamide
CID 3580331
4-methoxy-N-phenylbenzenesulfonamide
CID 835273
N-[2-[(4-methoxyphenyl)sulfonylamino]phenyl]benzamide
CID 15294862
1-(4-methoxyphenyl)-3-[4-[(2-methylphenyl)sulfamoyl]phenyl]urea
CID 1405682
N-(2-fluorophenyl)-4-methoxybenzenesulfonamide
CID 711138
N-(4-chloro-2-methylphenyl)-4-methoxybenzenesulfonamide
CID 4995778

Frequently Asked Questions

What is the IUPAC name of N-[4-hydroxy-3-(4-methoxyphenyl)sulfonyl-2,5-dimethylphenyl]benzenesulfonamide?
The IUPAC name of N-[4-hydroxy-3-(4-methoxyphenyl)sulfonyl-2,5-dimethylphenyl]benzenesulfonamide (CID 3572838) is N-[4-hydroxy-3-(4-methoxyphenyl)sulfonyl-2,5-dimethylphenyl]benzenesulfonamide.
What is the SMILES notation for N-[4-hydroxy-3-(4-methoxyphenyl)sulfonyl-2,5-dimethylphenyl]benzenesulfonamide?
The canonical SMILES for N-[4-hydroxy-3-(4-methoxyphenyl)sulfonyl-2,5-dimethylphenyl]benzenesulfonamide is COc1ccc(S(=O)(=O)c2c(C)c(NS(=O)(=O)c3ccccc3)cc(C)c2O)cc1.
What is the InChIKey of N-[4-hydroxy-3-(4-methoxyphenyl)sulfonyl-2,5-dimethylphenyl]benzenesulfonamide?
The InChIKey is IKFYYRYGCDTPSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO6S2/c1-14-13-19(22-30(26,27)18-7-5-4-6-8-18)15(2)21(20(14)23)29(24,25)17-11-9-16(28-3)10-12-17/h4-13,22-23H,1-3H3.
What are the key properties of N-[4-hydroxy-3-(4-methoxyphenyl)sulfonyl-2,5-dimethylphenyl]benzenesulfonamide?
N-[4-hydroxy-3-(4-methoxyphenyl)sulfonyl-2,5-dimethylphenyl]benzenesulfonamide has a molecular weight of 447.53 g/mol, XLogP of 3.65, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-hydroxy-3-(4-methoxyphenyl)sulfonyl-2,5-dimethylphenyl]benzenesulfonamide is sourced from PubChem (CID 3572838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).