N-[[4-(dimethylamino)phenyl]methyl]-2-methylsulfonylaniline

C16H20N2O2S — CID 43232226

IUPACN-[[4-(dimethylamino)phenyl]methyl]-2-methylsulfonylaniline
SMILESCN(C)c1ccc(CNc2ccccc2S(C)(=O)=O)cc1
InChIInChI=1S/C16H20N2O2S/c1-18(2)14-10-8-13(9-11-14)12-17-15-6-4-5-7-16(15)21(3,19)20/h4-11,17H,12H2,1-3H3
InChIKeyZLBBQIKWVAJFQX-UHFFFAOYSA-N
MW304.42 g/mol
LogP2.77
Rot. Bonds5

About N-[[4-(dimethylamino)phenyl]methyl]-2-methylsulfonylaniline

N-[[4-(dimethylamino)phenyl]methyl]-2-methylsulfonylaniline (PubChem CID 43232226) has the molecular formula C16H20N2O2S and a molecular weight of 304.42 g/mol. Its IUPAC name is N-[[4-(dimethylamino)phenyl]methyl]-2-methylsulfonylaniline.

Molecular Properties

Compound NameN-[[4-(dimethylamino)phenyl]methyl]-2-methylsulfonylaniline
PubChem CID43232226
Molecular FormulaC16H20N2O2S
Molecular Weight304.42 g/mol
Exact Mass304.12
IUPAC NameN-[[4-(dimethylamino)phenyl]methyl]-2-methylsulfonylaniline
SMILESCN(C)c1ccc(CNc2ccccc2S(C)(=O)=O)cc1
InChIInChI=1S/C16H20N2O2S/c1-18(2)14-10-8-13(9-11-14)12-17-15-6-4-5-7-16(15)21(3,19)20/h4-11,17H,12H2,1-3H3
InChIKeyZLBBQIKWVAJFQX-UHFFFAOYSA-N
XLogP2.77
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-[(4-methylsulfanylphenyl)methyl]-2-methylsulfonylaniline
CID 43724594
N-[(6-methyl-3-pyridinyl)methyl]-2-methylsulfonylaniline
CID 55142270
N-[[4-(dimethylamino)phenyl]methyl]-2-propylaniline
CID 43687256
3-bromo-N-[[4-(dimethylamino)phenyl]methyl]-2-methylaniline
CID 107630152
2-[2-[[4-(dimethylamino)phenyl]methylamino]phenyl]-2-methylpropanoic acid
CID 110452209
N-[[4-(dimethylamino)phenyl]methyl]-2-(ethoxymethyl)aniline
CID 43750279
N-[[4-(dimethylamino)phenyl]methyl]naphthalene-1-sulfonamide
CID 3709466
2-methylsulfonyl-N-(2-phenylethyl)aniline
CID 43388007
2-cyano-N-[[4-(dimethylamino)phenyl]methyl]benzenesulfonamide
CID 9031818
2-methylsulfonyl-N-[(2,4,5-trimethylphenyl)methyl]aniline
CID 43786959
N-(2-methylpropyl)-2-methylsulfonylaniline
CID 43388031
2-(2-methylsulfonylanilino)acetaldehyde
CID 21244567

Frequently Asked Questions

What is the IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-2-methylsulfonylaniline?
The IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-2-methylsulfonylaniline (CID 43232226) is N-[[4-(dimethylamino)phenyl]methyl]-2-methylsulfonylaniline.
What is the SMILES notation for N-[[4-(dimethylamino)phenyl]methyl]-2-methylsulfonylaniline?
The canonical SMILES for N-[[4-(dimethylamino)phenyl]methyl]-2-methylsulfonylaniline is CN(C)c1ccc(CNc2ccccc2S(C)(=O)=O)cc1.
What is the InChIKey of N-[[4-(dimethylamino)phenyl]methyl]-2-methylsulfonylaniline?
The InChIKey is ZLBBQIKWVAJFQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S/c1-18(2)14-10-8-13(9-11-14)12-17-15-6-4-5-7-16(15)21(3,19)20/h4-11,17H,12H2,1-3H3.
What are the key properties of N-[[4-(dimethylamino)phenyl]methyl]-2-methylsulfonylaniline?
N-[[4-(dimethylamino)phenyl]methyl]-2-methylsulfonylaniline has a molecular weight of 304.42 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(dimethylamino)phenyl]methyl]-2-methylsulfonylaniline is sourced from PubChem (CID 43232226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).