N-(2-formylphenyl)-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide

C21H19NO5S2 — CID 139086666

IUPACN-(2-formylphenyl)-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(c2ccccc2C=O)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C21H19NO5S2/c1-16-7-11-19(12-8-16)28(24,25)22(21-6-4-3-5-18(21)15-23)29(26,27)20-13-9-17(2)10-14-20/h3-15H,1-2H3
InChIKeyVOAGZDKIAAZCLG-UHFFFAOYSA-N
MW429.52 g/mol
LogP3.70
Rot. Bonds6

About N-(2-formylphenyl)-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide

N-(2-formylphenyl)-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide (PubChem CID 139086666) has the molecular formula C21H19NO5S2 and a molecular weight of 429.52 g/mol. Its IUPAC name is N-(2-formylphenyl)-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide.

Molecular Properties

Compound NameN-(2-formylphenyl)-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide
PubChem CID139086666
Molecular FormulaC21H19NO5S2
Molecular Weight429.52 g/mol
Exact Mass429.07
IUPAC NameN-(2-formylphenyl)-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(c2ccccc2C=O)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C21H19NO5S2/c1-16-7-11-19(12-8-16)28(24,25)22(21-6-4-3-5-18(21)15-23)29(26,27)20-13-9-17(2)10-14-20/h3-15H,1-2H3
InChIKeyVOAGZDKIAAZCLG-UHFFFAOYSA-N
XLogP3.70
TPSA88.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-N-(2-methylphenyl)benzenesulfonohydrazide
CID 175041346
sodium (2-formylphenyl)-(4-methylphenyl)sulfonylazanide
CID 134876566
N-(2,6-dichlorophenyl)-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide
CID 14611924
N-(3-formylquinolin-2-yl)-4-methyl-N-phenylbenzenesulfonamide
CID 132543034
N-(3-formyl-2-oxochromen-6-yl)-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide
CID 177149604
N-ethyl-N-(2-hydroxyphenyl)-4-methylbenzenesulfonamide
CID 14196335
4-methyl-N-(4-methylphenyl)sulfonyl-N-thiophen-2-ylbenzenesulfonamide
CID 11165697
N-[2-[(E)-3-hydroxyprop-1-enyl]phenyl]-4-methyl-N-prop-2-enylbenzenesulfonamide
CID 132517238
N-(6-amino-7-oxocyclohepta-1,3,5-trien-1-yl)-N,4-dimethylbenzenesulfonamide
CID 12557679
2-[bis(trimethylsilyl)amino]benzaldehyde
CID 88850673
N-fluoro-4-methyl-N-phenylbenzenesulfonamide
CID 146522187
2-[methyl-(4-methylphenyl)sulfonylamino]benzamide
CID 951596

Frequently Asked Questions

What is the IUPAC name of N-(2-formylphenyl)-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide?
The IUPAC name of N-(2-formylphenyl)-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide (CID 139086666) is N-(2-formylphenyl)-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide.
What is the SMILES notation for N-(2-formylphenyl)-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide?
The canonical SMILES for N-(2-formylphenyl)-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N(c2ccccc2C=O)S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of N-(2-formylphenyl)-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide?
The InChIKey is VOAGZDKIAAZCLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO5S2/c1-16-7-11-19(12-8-16)28(24,25)22(21-6-4-3-5-18(21)15-23)29(26,27)20-13-9-17(2)10-14-20/h3-15H,1-2H3.
What are the key properties of N-(2-formylphenyl)-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide?
N-(2-formylphenyl)-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide has a molecular weight of 429.52 g/mol, XLogP of 3.70, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-formylphenyl)-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide is sourced from PubChem (CID 139086666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).