N-(2,4-difluoro-3-formylphenyl)-3,5-dimethylbenzenesulfinamide

C15H13F2NO2S — CID 123333409

IUPACN-(2,4-difluoro-3-formylphenyl)-3,5-dimethylbenzenesulfinamide
SMILESCc1cc(C)cc(S(=O)Nc2ccc(F)c(C=O)c2F)c1
InChIInChI=1S/C15H13F2NO2S/c1-9-5-10(2)7-11(6-9)21(20)18-14-4-3-13(16)12(8-19)15(14)17/h3-8,18H,1-2H3
InChIKeyBDBKUFVAXIWVEW-UHFFFAOYSA-N
MW309.34 g/mol
LogP3.53
Rot. Bonds4

About N-(2,4-difluoro-3-formylphenyl)-3,5-dimethylbenzenesulfinamide

N-(2,4-difluoro-3-formylphenyl)-3,5-dimethylbenzenesulfinamide (PubChem CID 123333409) has the molecular formula C15H13F2NO2S and a molecular weight of 309.34 g/mol. Its IUPAC name is N-(2,4-difluoro-3-formylphenyl)-3,5-dimethylbenzenesulfinamide.

Molecular Properties

Compound NameN-(2,4-difluoro-3-formylphenyl)-3,5-dimethylbenzenesulfinamide
PubChem CID123333409
Molecular FormulaC15H13F2NO2S
Molecular Weight309.34 g/mol
Exact Mass309.06
IUPAC NameN-(2,4-difluoro-3-formylphenyl)-3,5-dimethylbenzenesulfinamide
SMILESCc1cc(C)cc(S(=O)Nc2ccc(F)c(C=O)c2F)c1
InChIInChI=1S/C15H13F2NO2S/c1-9-5-10(2)7-11(6-9)21(20)18-14-4-3-13(16)12(8-19)15(14)17/h3-8,18H,1-2H3
InChIKeyBDBKUFVAXIWVEW-UHFFFAOYSA-N
XLogP3.53
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,6-difluoro-3-methylbenzaldehyde
CID 2774137
2,6-difluoro-3-(propan-2-ylsulfanylamino)benzaldehyde
CID 143385078
N-(2,4-difluoro-3-formylphenyl)propane-1-sulfonamide
CID 53419003
N-(2,4-difluoro-3-methylphenyl)methanesulfinamide;ethane
CID 163229300
2,6-difluoro-3-(4-methylphenyl)benzaldehyde
CID 164894314
N-(2,4-difluoro-3-formylphenyl)pentane-3-sulfonamide
CID 87087736
2-chloro-6-fluoro-4-methylbenzaldehyde
CID 90021510
3-(2,4-difluoro-3-formylphenoxy)-2,6-difluorobenzaldehyde
CID 142766285
2-fluoro-6-(N,3,5-trimethylanilino)benzaldehyde
CID 114065123
N-(4-bromo-2-fluoro-3-formylphenyl)acetamide
CID 88931176
N-(2-fluoro-5-methylphenyl)ethanesulfinamide
CID 130992623
6-fluoro-3-methyl-2-(4-oxobut-1-enyl)benzaldehyde
CID 170482144

Frequently Asked Questions

What is the IUPAC name of N-(2,4-difluoro-3-formylphenyl)-3,5-dimethylbenzenesulfinamide?
The IUPAC name of N-(2,4-difluoro-3-formylphenyl)-3,5-dimethylbenzenesulfinamide (CID 123333409) is N-(2,4-difluoro-3-formylphenyl)-3,5-dimethylbenzenesulfinamide.
What is the SMILES notation for N-(2,4-difluoro-3-formylphenyl)-3,5-dimethylbenzenesulfinamide?
The canonical SMILES for N-(2,4-difluoro-3-formylphenyl)-3,5-dimethylbenzenesulfinamide is Cc1cc(C)cc(S(=O)Nc2ccc(F)c(C=O)c2F)c1.
What is the InChIKey of N-(2,4-difluoro-3-formylphenyl)-3,5-dimethylbenzenesulfinamide?
The InChIKey is BDBKUFVAXIWVEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2NO2S/c1-9-5-10(2)7-11(6-9)21(20)18-14-4-3-13(16)12(8-19)15(14)17/h3-8,18H,1-2H3.
What are the key properties of N-(2,4-difluoro-3-formylphenyl)-3,5-dimethylbenzenesulfinamide?
N-(2,4-difluoro-3-formylphenyl)-3,5-dimethylbenzenesulfinamide has a molecular weight of 309.34 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-difluoro-3-formylphenyl)-3,5-dimethylbenzenesulfinamide is sourced from PubChem (CID 123333409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).