2-(2-methylsulfonylanilino)acetaldehyde

C9H11NO3S — CID 21244567

IUPAC2-(2-methylsulfonylanilino)acetaldehyde
SMILESCS(=O)(=O)c1ccccc1NCC=O
InChIInChI=1S/C9H11NO3S/c1-14(12,13)9-5-3-2-4-8(9)10-6-7-11/h2-5,7,10H,6H2,1H3
InChIKeySOGXNTXSTAIHBR-UHFFFAOYSA-N
MW213.26 g/mol
LogP0.70
Rot. Bonds4

About 2-(2-methylsulfonylanilino)acetaldehyde

2-(2-methylsulfonylanilino)acetaldehyde (PubChem CID 21244567) has the molecular formula C9H11NO3S and a molecular weight of 213.26 g/mol. Its IUPAC name is 2-(2-methylsulfonylanilino)acetaldehyde.

Molecular Properties

Compound Name2-(2-methylsulfonylanilino)acetaldehyde
PubChem CID21244567
Molecular FormulaC9H11NO3S
Molecular Weight213.26 g/mol
Exact Mass213.05
IUPAC Name2-(2-methylsulfonylanilino)acetaldehyde
SMILESCS(=O)(=O)c1ccccc1NCC=O
InChIInChI=1S/C9H11NO3S/c1-14(12,13)9-5-3-2-4-8(9)10-6-7-11/h2-5,7,10H,6H2,1H3
InChIKeySOGXNTXSTAIHBR-UHFFFAOYSA-N
XLogP0.70
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.26
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methylpropyl)-2-methylsulfonylaniline
CID 43388031
N-methyl-2-methylsulfonylaniline;hydrochloride
CID 68840183
2-methylsulfonyl-N-(2-phenylethyl)aniline
CID 43388007
N'-(2-methylsulfonylphenyl)propane-1,3-diamine
CID 43453491
N-[(1-ethylcyclobutyl)methyl]-2-methylsulfonylaniline
CID 103741798
1-bromo-N-(2-methylsulfonylphenyl)methanesulfonamide
CID 83084505
2-methylsulfonyl-N-[(2,4,5-trimethylphenyl)methyl]aniline
CID 43786959
2-methylsulfonyl-N-(1-methylsulfonylpropan-2-yl)aniline
CID 64630343
N-[[4-(dimethylamino)phenyl]methyl]-2-methylsulfonylaniline
CID 43232226
N-[(1-methylcyclohexyl)methyl]-2-methylsulfonylaniline
CID 103753761
4-[2-(2-methylsulfonylanilino)ethyl]phenol
CID 61237844
4-methyl-1-N-(2-methylsulfonylphenyl)pentane-1,2-diamine
CID 107159362

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylsulfonylanilino)acetaldehyde?
The IUPAC name of 2-(2-methylsulfonylanilino)acetaldehyde (CID 21244567) is 2-(2-methylsulfonylanilino)acetaldehyde.
What is the SMILES notation for 2-(2-methylsulfonylanilino)acetaldehyde?
The canonical SMILES for 2-(2-methylsulfonylanilino)acetaldehyde is CS(=O)(=O)c1ccccc1NCC=O.
What is the InChIKey of 2-(2-methylsulfonylanilino)acetaldehyde?
The InChIKey is SOGXNTXSTAIHBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3S/c1-14(12,13)9-5-3-2-4-8(9)10-6-7-11/h2-5,7,10H,6H2,1H3.
What are the key properties of 2-(2-methylsulfonylanilino)acetaldehyde?
2-(2-methylsulfonylanilino)acetaldehyde has a molecular weight of 213.26 g/mol, XLogP of 0.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylsulfonylanilino)acetaldehyde is sourced from PubChem (CID 21244567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).