3-N-[[4-(dimethylamino)phenyl]methyl]-3-N-methylbenzene-1,3-disulfonamide

C16H21N3O4S2 — CID 30288352

IUPAC3-N-[[4-(dimethylamino)phenyl]methyl]-3-N-methylbenzene-1,3-disulfonamide
SMILESCN(C)c1ccc(CN(C)S(=O)(=O)c2cccc(S(N)(=O)=O)c2)cc1
InChIInChI=1S/C16H21N3O4S2/c1-18(2)14-9-7-13(8-10-14)12-19(3)25(22,23)16-6-4-5-15(11-16)24(17,20)21/h4-11H,12H2,1-3H3,(H2,17,20,21)
InChIKeyJGVRZMIAKWAJPS-UHFFFAOYSA-N
MW383.50 g/mol
LogP1.22
Rot. Bonds6

About 3-N-[[4-(dimethylamino)phenyl]methyl]-3-N-methylbenzene-1,3-disulfonamide

3-N-[[4-(dimethylamino)phenyl]methyl]-3-N-methylbenzene-1,3-disulfonamide (PubChem CID 30288352) has the molecular formula C16H21N3O4S2 and a molecular weight of 383.50 g/mol. Its IUPAC name is 3-N-[[4-(dimethylamino)phenyl]methyl]-3-N-methylbenzene-1,3-disulfonamide.

Molecular Properties

Compound Name3-N-[[4-(dimethylamino)phenyl]methyl]-3-N-methylbenzene-1,3-disulfonamide
PubChem CID30288352
Molecular FormulaC16H21N3O4S2
Molecular Weight383.50 g/mol
Exact Mass383.10
IUPAC Name3-N-[[4-(dimethylamino)phenyl]methyl]-3-N-methylbenzene-1,3-disulfonamide
SMILESCN(C)c1ccc(CN(C)S(=O)(=O)c2cccc(S(N)(=O)=O)c2)cc1
InChIInChI=1S/C16H21N3O4S2/c1-18(2)14-9-7-13(8-10-14)12-19(3)25(22,23)16-6-4-5-15(11-16)24(17,20)21/h4-11H,12H2,1-3H3,(H2,17,20,21)
InChIKeyJGVRZMIAKWAJPS-UHFFFAOYSA-N
XLogP1.22
TPSA100.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 51.22
H-Bond Donors ≤ 51
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

3-N-methyl-3-N-[(2-methylphenyl)methyl]benzene-1,3-disulfonamide
CID 31070038
N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-4-methylsulfonylbenzenesulfonamide
CID 31534668
3-amino-N-[(4-chlorophenyl)methyl]-N-methylbenzenesulfonamide
CID 61105923
3-amino-N-[(4-bromophenyl)methyl]-N-methylbenzenesulfonamide
CID 61105920
N-benzyl-3-ethyl-N-methylbenzenesulfonamide
CID 90124269
N-[(4-fluorophenyl)methyl]-N,3-dimethylbenzenesulfonamide
CID 47103944
3-bromo-N-[(4-ethylphenyl)methyl]-N-methylbenzenesulfonamide
CID 2551092
benzene-1,3-disulfonamide
CID 3090044
3-N-ethyl-3-N-propylbenzene-1,3-disulfonamide
CID 43269074
4-[[4-(dimethylamino)phenyl]methyl-methylsulfamoyl]-N-methylbenzamide
CID 24525671
N-[[4-(dimethylamino)phenyl]methyl]-2,3,5,6-tetrafluoro-4-methoxy-N-methylbenzenesulfonamide
CID 18194290
N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-3-[methyl(phenyl)sulfamoyl]benzamide
CID 26665113

Frequently Asked Questions

What is the IUPAC name of 3-N-[[4-(dimethylamino)phenyl]methyl]-3-N-methylbenzene-1,3-disulfonamide?
The IUPAC name of 3-N-[[4-(dimethylamino)phenyl]methyl]-3-N-methylbenzene-1,3-disulfonamide (CID 30288352) is 3-N-[[4-(dimethylamino)phenyl]methyl]-3-N-methylbenzene-1,3-disulfonamide.
What is the SMILES notation for 3-N-[[4-(dimethylamino)phenyl]methyl]-3-N-methylbenzene-1,3-disulfonamide?
The canonical SMILES for 3-N-[[4-(dimethylamino)phenyl]methyl]-3-N-methylbenzene-1,3-disulfonamide is CN(C)c1ccc(CN(C)S(=O)(=O)c2cccc(S(N)(=O)=O)c2)cc1.
What is the InChIKey of 3-N-[[4-(dimethylamino)phenyl]methyl]-3-N-methylbenzene-1,3-disulfonamide?
The InChIKey is JGVRZMIAKWAJPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4S2/c1-18(2)14-9-7-13(8-10-14)12-19(3)25(22,23)16-6-4-5-15(11-16)24(17,20)21/h4-11H,12H2,1-3H3,(H2,17,20,21).
What are the key properties of 3-N-[[4-(dimethylamino)phenyl]methyl]-3-N-methylbenzene-1,3-disulfonamide?
3-N-[[4-(dimethylamino)phenyl]methyl]-3-N-methylbenzene-1,3-disulfonamide has a molecular weight of 383.50 g/mol, XLogP of 1.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[[4-(dimethylamino)phenyl]methyl]-3-N-methylbenzene-1,3-disulfonamide is sourced from PubChem (CID 30288352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).