1-N-[2-(4-aminophenyl)ethyl]-3-N,3-N-dimethylbenzene-1,3-disulfonamide;hydrochloride

C16H22ClN3O4S2 — CID 120715727

IUPAC1-N-[2-(4-aminophenyl)ethyl]-3-N,3-N-dimethylbenzene-1,3-disulfonamide;hydrochloride
SMILESCN(C)S(=O)(=O)c1cccc(S(=O)(=O)NCCc2ccc(N)cc2)c1.Cl
InChIInChI=1S/C16H21N3O4S2.ClH/c1-19(2)25(22,23)16-5-3-4-15(12-16)24(20,21)18-11-10-13-6-8-14(17)9-7-13;/h3-9,12,18H,10-11,17H2,1-2H3;1H
InChIKeySTQWNLOPSGIPCT-UHFFFAOYSA-N
MW419.96 g/mol
LogP1.46
Rot. Bonds7

About 1-N-[2-(4-aminophenyl)ethyl]-3-N,3-N-dimethylbenzene-1,3-disulfonamide;hydrochloride

1-N-[2-(4-aminophenyl)ethyl]-3-N,3-N-dimethylbenzene-1,3-disulfonamide;hydrochloride (PubChem CID 120715727) has the molecular formula C16H22ClN3O4S2 and a molecular weight of 419.96 g/mol. Its IUPAC name is 1-N-[2-(4-aminophenyl)ethyl]-3-N,3-N-dimethylbenzene-1,3-disulfonamide;hydrochloride.

Molecular Properties

Compound Name1-N-[2-(4-aminophenyl)ethyl]-3-N,3-N-dimethylbenzene-1,3-disulfonamide;hydrochloride
PubChem CID120715727
Molecular FormulaC16H22ClN3O4S2
Molecular Weight419.96 g/mol
Exact Mass419.07
IUPAC Name1-N-[2-(4-aminophenyl)ethyl]-3-N,3-N-dimethylbenzene-1,3-disulfonamide;hydrochloride
SMILESCN(C)S(=O)(=O)c1cccc(S(=O)(=O)NCCc2ccc(N)cc2)c1.Cl
InChIInChI=1S/C16H21N3O4S2.ClH/c1-19(2)25(22,23)16-5-3-4-15(12-16)24(20,21)18-11-10-13-6-8-14(17)9-7-13;/h3-9,12,18H,10-11,17H2,1-2H3;1H
InChIKeySTQWNLOPSGIPCT-UHFFFAOYSA-N
XLogP1.46
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.96
LogP ≤ 51.46
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

N-[2-(4-aminophenyl)ethyl]-3-propan-2-ylbenzenesulfonamide;hydrochloride
CID 120715784
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-cyclopropylbenzene-1,3-disulfonamide;hydrochloride
CID 120715618
1-N-[2-(4-aminophenyl)ethyl]-2-N,2-N-dimethylbenzene-1,2-disulfonamide
CID 120715586
1-N-(3-aminopropyl)-3-N,3-N-dimethylbenzene-1,3-disulfonamide
CID 119961996
N-[2-(4-aminophenyl)ethyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 120715722
4-N-[2-(4-aminophenyl)ethyl]-1-N,2-dimethylbenzene-1,4-disulfonamide
CID 120875967
N-[2-(4-aminophenyl)ethyl]-5-(dimethylamino)naphthalene-1-sulfonamide
CID 54343752
N-[2-(4-aminophenyl)ethyl]-2,6-dichlorobenzenesulfonamide
CID 63237501
N-[2-(4-aminophenyl)ethyl]-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 120715684
3-[2-[4-(dimethylamino)phenyl]ethylsulfamoyl]benzoic acid
CID 110627132
3-bromo-N-[2-(4-sulfamoylphenyl)ethyl]benzenesulfonamide
CID 2551997

Frequently Asked Questions

What is the IUPAC name of 1-N-[2-(4-aminophenyl)ethyl]-3-N,3-N-dimethylbenzene-1,3-disulfonamide;hydrochloride?
The IUPAC name of 1-N-[2-(4-aminophenyl)ethyl]-3-N,3-N-dimethylbenzene-1,3-disulfonamide;hydrochloride (CID 120715727) is 1-N-[2-(4-aminophenyl)ethyl]-3-N,3-N-dimethylbenzene-1,3-disulfonamide;hydrochloride.
What is the SMILES notation for 1-N-[2-(4-aminophenyl)ethyl]-3-N,3-N-dimethylbenzene-1,3-disulfonamide;hydrochloride?
The canonical SMILES for 1-N-[2-(4-aminophenyl)ethyl]-3-N,3-N-dimethylbenzene-1,3-disulfonamide;hydrochloride is CN(C)S(=O)(=O)c1cccc(S(=O)(=O)NCCc2ccc(N)cc2)c1.Cl.
What is the InChIKey of 1-N-[2-(4-aminophenyl)ethyl]-3-N,3-N-dimethylbenzene-1,3-disulfonamide;hydrochloride?
The InChIKey is STQWNLOPSGIPCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4S2.ClH/c1-19(2)25(22,23)16-5-3-4-15(12-16)24(20,21)18-11-10-13-6-8-14(17)9-7-13;/h3-9,12,18H,10-11,17H2,1-2H3;1H.
What are the key properties of 1-N-[2-(4-aminophenyl)ethyl]-3-N,3-N-dimethylbenzene-1,3-disulfonamide;hydrochloride?
1-N-[2-(4-aminophenyl)ethyl]-3-N,3-N-dimethylbenzene-1,3-disulfonamide;hydrochloride has a molecular weight of 419.96 g/mol, XLogP of 1.46, 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]-3-N,3-N-dimethylbenzene-1,3-disulfonamide;hydrochloride is sourced from PubChem (CID 120715727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).