1-N-[2-(4-aminophenyl)ethyl]-2-N,2-N-dimethylbenzene-1,2-disulfonamide

C16H21N3O4S2 — CID 120715586

IUPAC1-N-[2-(4-aminophenyl)ethyl]-2-N,2-N-dimethylbenzene-1,2-disulfonamide
SMILESCN(C)S(=O)(=O)c1ccccc1S(=O)(=O)NCCc1ccc(N)cc1
InChIInChI=1S/C16H21N3O4S2/c1-19(2)25(22,23)16-6-4-3-5-15(16)24(20,21)18-12-11-13-7-9-14(17)10-8-13/h3-10,18H,11-12,17H2,1-2H3
InChIKeyXVRAYXDHLLPZOD-UHFFFAOYSA-N
MW383.50 g/mol
LogP1.04
Rot. Bonds7

About 1-N-[2-(4-aminophenyl)ethyl]-2-N,2-N-dimethylbenzene-1,2-disulfonamide

1-N-[2-(4-aminophenyl)ethyl]-2-N,2-N-dimethylbenzene-1,2-disulfonamide (PubChem CID 120715586) has the molecular formula C16H21N3O4S2 and a molecular weight of 383.50 g/mol. Its IUPAC name is 1-N-[2-(4-aminophenyl)ethyl]-2-N,2-N-dimethylbenzene-1,2-disulfonamide.

Molecular Properties

Compound Name1-N-[2-(4-aminophenyl)ethyl]-2-N,2-N-dimethylbenzene-1,2-disulfonamide
PubChem CID120715586
Molecular FormulaC16H21N3O4S2
Molecular Weight383.50 g/mol
Exact Mass383.10
IUPAC Name1-N-[2-(4-aminophenyl)ethyl]-2-N,2-N-dimethylbenzene-1,2-disulfonamide
SMILESCN(C)S(=O)(=O)c1ccccc1S(=O)(=O)NCCc1ccc(N)cc1
InChIInChI=1S/C16H21N3O4S2/c1-19(2)25(22,23)16-6-4-3-5-15(16)24(20,21)18-12-11-13-7-9-14(17)10-8-13/h3-10,18H,11-12,17H2,1-2H3
InChIKeyXVRAYXDHLLPZOD-UHFFFAOYSA-N
XLogP1.04
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-N-[2-(4-aminophenyl)ethyl]-2-N,2-N-dimethylbenzene-1,2-disulfonamide;hydrochloride
CID 120715585
1-N-[2-(4-aminophenyl)ethyl]-3-N,3-N-dimethylbenzene-1,3-disulfonamide;hydrochloride
CID 120715727
N-[2-(4-aminophenyl)ethyl]-5-(dimethylamino)naphthalene-1-sulfonamide
CID 54343752
2-N,2-N-dimethyl-1-N-[2-(methylamino)ethyl]benzene-1,2-disulfonamide
CID 120708670
N-[2-(4-aminophenyl)ethyl]-2-cyanopyridine-3-sulfonamide
CID 106593181
N-[2-[4-(dimethylamino)phenyl]ethyl]-2-fluorobenzenesulfonamide
CID 16890415
N-[2-(4-aminophenyl)ethyl]-2,6-dichlorobenzenesulfonamide
CID 63237501
N-[2-(4-methoxyphenyl)ethyl]-2-methylsulfonylbenzenesulfonamide
CID 55532187
2-hydroxy-N-[2-(4-hydroxyphenyl)ethyl]benzenesulfonamide
CID 81241265
N-[2-(4-aminophenyl)ethyl]-2,5-dimethoxybenzenesulfonamide
CID 120715614
N-[2-(4-aminophenyl)ethyl]-4,5-dimethyl-2-nitrobenzenesulfonamide;hydrochloride
CID 120715663
N-[2-(4-fluorophenyl)ethyl]-2-methoxybenzenesulfonamide
CID 51170044

Frequently Asked Questions

What is the IUPAC name of 1-N-[2-(4-aminophenyl)ethyl]-2-N,2-N-dimethylbenzene-1,2-disulfonamide?
The IUPAC name of 1-N-[2-(4-aminophenyl)ethyl]-2-N,2-N-dimethylbenzene-1,2-disulfonamide (CID 120715586) is 1-N-[2-(4-aminophenyl)ethyl]-2-N,2-N-dimethylbenzene-1,2-disulfonamide.
What is the SMILES notation for 1-N-[2-(4-aminophenyl)ethyl]-2-N,2-N-dimethylbenzene-1,2-disulfonamide?
The canonical SMILES for 1-N-[2-(4-aminophenyl)ethyl]-2-N,2-N-dimethylbenzene-1,2-disulfonamide is CN(C)S(=O)(=O)c1ccccc1S(=O)(=O)NCCc1ccc(N)cc1.
What is the InChIKey of 1-N-[2-(4-aminophenyl)ethyl]-2-N,2-N-dimethylbenzene-1,2-disulfonamide?
The InChIKey is XVRAYXDHLLPZOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4S2/c1-19(2)25(22,23)16-6-4-3-5-15(16)24(20,21)18-12-11-13-7-9-14(17)10-8-13/h3-10,18H,11-12,17H2,1-2H3.
What are the key properties of 1-N-[2-(4-aminophenyl)ethyl]-2-N,2-N-dimethylbenzene-1,2-disulfonamide?
1-N-[2-(4-aminophenyl)ethyl]-2-N,2-N-dimethylbenzene-1,2-disulfonamide has a molecular weight of 383.50 g/mol, XLogP of 1.04, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[2-(4-aminophenyl)ethyl]-2-N,2-N-dimethylbenzene-1,2-disulfonamide is sourced from PubChem (CID 120715586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).