3-chloro-4-[methyl(2-methylsulfonylethyl)amino]benzaldehyde

C11H14ClNO3S — CID 81144720

IUPAC3-chloro-4-[methyl(2-methylsulfonylethyl)amino]benzaldehyde
SMILESCN(CCS(C)(=O)=O)c1ccc(C=O)cc1Cl
InChIInChI=1S/C11H14ClNO3S/c1-13(5-6-17(2,15)16)11-4-3-9(8-14)7-10(11)12/h3-4,7-8H,5-6H2,1-2H3
InChIKeyCQBBPCATTNKQEZ-UHFFFAOYSA-N
MW275.76 g/mol
LogP1.63
Rot. Bonds5

About 3-chloro-4-[methyl(2-methylsulfonylethyl)amino]benzaldehyde

3-chloro-4-[methyl(2-methylsulfonylethyl)amino]benzaldehyde (PubChem CID 81144720) has the molecular formula C11H14ClNO3S and a molecular weight of 275.76 g/mol. Its IUPAC name is 3-chloro-4-[methyl(2-methylsulfonylethyl)amino]benzaldehyde.

Molecular Properties

Compound Name3-chloro-4-[methyl(2-methylsulfonylethyl)amino]benzaldehyde
PubChem CID81144720
Molecular FormulaC11H14ClNO3S
Molecular Weight275.76 g/mol
Exact Mass275.04
IUPAC Name3-chloro-4-[methyl(2-methylsulfonylethyl)amino]benzaldehyde
SMILESCN(CCS(C)(=O)=O)c1ccc(C=O)cc1Cl
InChIInChI=1S/C11H14ClNO3S/c1-13(5-6-17(2,15)16)11-4-3-9(8-14)7-10(11)12/h3-4,7-8H,5-6H2,1-2H3
InChIKeyCQBBPCATTNKQEZ-UHFFFAOYSA-N
XLogP1.63
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.76
LogP ≤ 51.63
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-fluoro-4-[methyl(2-methylsulfonylethyl)amino]benzaldehyde
CID 79850741
4-(bromomethyl)-2-chloro-N-methyl-N-(2-methylsulfonylethyl)aniline
CID 107084497
4-(2-aminobutyl)-2-chloro-N-methyl-N-(2-methylsulfonylethyl)aniline
CID 81165724
2-(bromomethyl)-4-chloro-N-methyl-N-(2-methylsulfonylethyl)aniline
CID 107084510
3-chloro-4-[2-methylpropyl(propan-2-yl)amino]benzaldehyde
CID 81145822
3-chloro-4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]benzaldehyde
CID 81145950
4-[2-chloroethyl(methyl)amino]-3-methylbenzaldehyde
CID 71336306
4-iodo-1-N-methyl-1-N-(2-methylsulfonylethyl)benzene-1,2-diamine
CID 79849719
5-chloro-6-(chloromethyl)-N-methyl-N-(2-methylsulfonylethyl)pyridin-2-amine
CID 79850485
3-chloro-4-(N,4-dimethylanilino)benzaldehyde
CID 81146280
2-bromo-1-N-methyl-1-N-(2-methylsulfonylethyl)benzene-1,4-diamine
CID 79850896
4-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-3-chlorobenzaldehyde
CID 81145193

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[methyl(2-methylsulfonylethyl)amino]benzaldehyde?
The IUPAC name of 3-chloro-4-[methyl(2-methylsulfonylethyl)amino]benzaldehyde (CID 81144720) is 3-chloro-4-[methyl(2-methylsulfonylethyl)amino]benzaldehyde.
What is the SMILES notation for 3-chloro-4-[methyl(2-methylsulfonylethyl)amino]benzaldehyde?
The canonical SMILES for 3-chloro-4-[methyl(2-methylsulfonylethyl)amino]benzaldehyde is CN(CCS(C)(=O)=O)c1ccc(C=O)cc1Cl.
What is the InChIKey of 3-chloro-4-[methyl(2-methylsulfonylethyl)amino]benzaldehyde?
The InChIKey is CQBBPCATTNKQEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO3S/c1-13(5-6-17(2,15)16)11-4-3-9(8-14)7-10(11)12/h3-4,7-8H,5-6H2,1-2H3.
What are the key properties of 3-chloro-4-[methyl(2-methylsulfonylethyl)amino]benzaldehyde?
3-chloro-4-[methyl(2-methylsulfonylethyl)amino]benzaldehyde has a molecular weight of 275.76 g/mol, XLogP of 1.63, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[methyl(2-methylsulfonylethyl)amino]benzaldehyde is sourced from PubChem (CID 81144720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).