3-[2-benzyl-4-(dimethylamino)phenyl]sulfonyl-2,2-dimethylpropanal

C20H25NO3S — CID 59962532

IUPAC3-[2-benzyl-4-(dimethylamino)phenyl]sulfonyl-2,2-dimethylpropanal
SMILESCN(C)c1ccc(S(=O)(=O)CC(C)(C)C=O)c(Cc2ccccc2)c1
InChIInChI=1S/C20H25NO3S/c1-20(2,14-22)15-25(23,24)19-11-10-18(21(3)4)13-17(19)12-16-8-6-5-7-9-16/h5-11,13-14H,12,15H2,1-4H3
InChIKeyOORPURDXEHBVJH-UHFFFAOYSA-N
MW359.49 g/mol
LogP3.34
Rot. Bonds7

About 3-[2-benzyl-4-(dimethylamino)phenyl]sulfonyl-2,2-dimethylpropanal

3-[2-benzyl-4-(dimethylamino)phenyl]sulfonyl-2,2-dimethylpropanal (PubChem CID 59962532) has the molecular formula C20H25NO3S and a molecular weight of 359.49 g/mol. Its IUPAC name is 3-[2-benzyl-4-(dimethylamino)phenyl]sulfonyl-2,2-dimethylpropanal.

Molecular Properties

Compound Name3-[2-benzyl-4-(dimethylamino)phenyl]sulfonyl-2,2-dimethylpropanal
PubChem CID59962532
Molecular FormulaC20H25NO3S
Molecular Weight359.49 g/mol
Exact Mass359.16
IUPAC Name3-[2-benzyl-4-(dimethylamino)phenyl]sulfonyl-2,2-dimethylpropanal
SMILESCN(C)c1ccc(S(=O)(=O)CC(C)(C)C=O)c(Cc2ccccc2)c1
InChIInChI=1S/C20H25NO3S/c1-20(2,14-22)15-25(23,24)19-11-10-18(21(3)4)13-17(19)12-16-8-6-5-7-9-16/h5-11,13-14H,12,15H2,1-4H3
InChIKeyOORPURDXEHBVJH-UHFFFAOYSA-N
XLogP3.34
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.49
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-benzylsulfonyl-N,N,4-trimethylaniline
CID 20704883
2-[(2-benzyl-5-methoxyphenyl)sulfonylmethyl]-2-ethylhexanal
CID 22325202
2-butyl-2-[[4-(dimethylamino)-2-[[4-[[4-[[4-(2-iodoethyl)piperazin-1-yl]methyl]phenyl]methoxy]phenyl]methyl]phenyl]sulfonylmethyl]hexan-1-ol
CID 143672432
(2S)-2-(3-benzyl-4-methoxy-N-methylanilino)propanoic acid
CID 91212076
4-[[4-(dimethylamino)phenyl]methyl]-N,N-dimethylaniline;toluene
CID 70469901
4-[(2-ethenylphenyl)methyl]-N,N-dimethylaniline
CID 130274462
N-benzyl-2-bromo-4-methyl-N-phenylbenzenesulfonamide
CID 113232443
CID 143885274
CID 143885274
acetaldehyde;N,N-dimethylaniline
CID 158535205
2-[4-(dimethylamino)phenyl]-2-methylpropanal
CID 83684941
4-[[4-(dimethylamino)phenyl]methyl]-N,N-dimethylaniline
CID 7567
3-[(2-benzylphenyl)sulfonylmethyl]-2-ethylhex-2-enal
CID 57036474

Frequently Asked Questions

What is the IUPAC name of 3-[2-benzyl-4-(dimethylamino)phenyl]sulfonyl-2,2-dimethylpropanal?
The IUPAC name of 3-[2-benzyl-4-(dimethylamino)phenyl]sulfonyl-2,2-dimethylpropanal (CID 59962532) is 3-[2-benzyl-4-(dimethylamino)phenyl]sulfonyl-2,2-dimethylpropanal.
What is the SMILES notation for 3-[2-benzyl-4-(dimethylamino)phenyl]sulfonyl-2,2-dimethylpropanal?
The canonical SMILES for 3-[2-benzyl-4-(dimethylamino)phenyl]sulfonyl-2,2-dimethylpropanal is CN(C)c1ccc(S(=O)(=O)CC(C)(C)C=O)c(Cc2ccccc2)c1.
What is the InChIKey of 3-[2-benzyl-4-(dimethylamino)phenyl]sulfonyl-2,2-dimethylpropanal?
The InChIKey is OORPURDXEHBVJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO3S/c1-20(2,14-22)15-25(23,24)19-11-10-18(21(3)4)13-17(19)12-16-8-6-5-7-9-16/h5-11,13-14H,12,15H2,1-4H3.
What are the key properties of 3-[2-benzyl-4-(dimethylamino)phenyl]sulfonyl-2,2-dimethylpropanal?
3-[2-benzyl-4-(dimethylamino)phenyl]sulfonyl-2,2-dimethylpropanal has a molecular weight of 359.49 g/mol, XLogP of 3.34, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-benzyl-4-(dimethylamino)phenyl]sulfonyl-2,2-dimethylpropanal is sourced from PubChem (CID 59962532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).