N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-4-methylsulfonylbenzenesulfonamide

C17H22N2O4S2 — CID 31534668

IUPACN-[[4-(dimethylamino)phenyl]methyl]-N-methyl-4-methylsulfonylbenzenesulfonamide
SMILESCN(C)c1ccc(CN(C)S(=O)(=O)c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C17H22N2O4S2/c1-18(2)15-7-5-14(6-8-15)13-19(3)25(22,23)17-11-9-16(10-12-17)24(4,20)21/h5-12H,13H2,1-4H3
InChIKeyGKZPVAPGLYBNIT-UHFFFAOYSA-N
MW382.51 g/mol
LogP1.98
Rot. Bonds6

About N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-4-methylsulfonylbenzenesulfonamide

N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-4-methylsulfonylbenzenesulfonamide (PubChem CID 31534668) has the molecular formula C17H22N2O4S2 and a molecular weight of 382.51 g/mol. Its IUPAC name is N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-4-methylsulfonylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[4-(dimethylamino)phenyl]methyl]-N-methyl-4-methylsulfonylbenzenesulfonamide
PubChem CID31534668
Molecular FormulaC17H22N2O4S2
Molecular Weight382.51 g/mol
Exact Mass382.10
IUPAC NameN-[[4-(dimethylamino)phenyl]methyl]-N-methyl-4-methylsulfonylbenzenesulfonamide
SMILESCN(C)c1ccc(CN(C)S(=O)(=O)c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C17H22N2O4S2/c1-18(2)15-7-5-14(6-8-15)13-19(3)25(22,23)17-11-9-16(10-12-17)24(4,20)21/h5-12H,13H2,1-4H3
InChIKeyGKZPVAPGLYBNIT-UHFFFAOYSA-N
XLogP1.98
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

4-[[4-(dimethylamino)phenyl]methyl-methylsulfamoyl]-N-methylbenzamide
CID 24525671
N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-4-methylsulfonylbenzenesulfonamide
CID 31534310
3-N-[[4-(dimethylamino)phenyl]methyl]-3-N-methylbenzene-1,3-disulfonamide
CID 30288352
N-[(3-fluorophenyl)methyl]-N-methyl-4-methylsulfonylbenzenesulfonamide
CID 31534239
N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-4-methylsulfonylbenzenesulfonamide
CID 134002545
N-[(4-fluorophenyl)methyl]-N-methyl-4-(methylamino)benzenesulfonamide
CID 61413510
N-[[4-(aminomethyl)phenyl]methyl]-4-fluoro-N-methylbenzenesulfonamide
CID 60923004
N-(chloromethyl)-N-methyl-1-(4-methylsulfonylphenyl)methanamine
CID 115263223
N-[[4-(dimethylamino)phenyl]methyl]-2,3,5,6-tetrafluoro-4-methoxy-N-methylbenzenesulfonamide
CID 18194290
N-[(4-fluorophenyl)methyl]-N-methyl-4-methylsulfanylbenzenesulfonamide
CID 49237408
4-(dimethylamino)-N,N-diethylbenzenesulfonamide
CID 11043368
N-[[4-(dimethylamino)phenyl]methyl]-N,2-dimethyl-5-methylsulfonylbenzamide
CID 27861266

Frequently Asked Questions

What is the IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-4-methylsulfonylbenzenesulfonamide?
The IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-4-methylsulfonylbenzenesulfonamide (CID 31534668) is N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-4-methylsulfonylbenzenesulfonamide.
What is the SMILES notation for N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-4-methylsulfonylbenzenesulfonamide?
The canonical SMILES for N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-4-methylsulfonylbenzenesulfonamide is CN(C)c1ccc(CN(C)S(=O)(=O)c2ccc(S(C)(=O)=O)cc2)cc1.
What is the InChIKey of N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-4-methylsulfonylbenzenesulfonamide?
The InChIKey is GKZPVAPGLYBNIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4S2/c1-18(2)15-7-5-14(6-8-15)13-19(3)25(22,23)17-11-9-16(10-12-17)24(4,20)21/h5-12H,13H2,1-4H3.
What are the key properties of N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-4-methylsulfonylbenzenesulfonamide?
N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-4-methylsulfonylbenzenesulfonamide has a molecular weight of 382.51 g/mol, XLogP of 1.98, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-4-methylsulfonylbenzenesulfonamide is sourced from PubChem (CID 31534668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).