1-N-(3-aminopropyl)-3-N,3-N-dimethylbenzene-1,3-disulfonamide

C11H19N3O4S2 — CID 119961996

IUPAC1-N-(3-aminopropyl)-3-N,3-N-dimethylbenzene-1,3-disulfonamide
SMILESCN(C)S(=O)(=O)c1cccc(S(=O)(=O)NCCCN)c1
InChIInChI=1S/C11H19N3O4S2/c1-14(2)20(17,18)11-6-3-5-10(9-11)19(15,16)13-8-4-7-12/h3,5-6,9,13H,4,7-8,12H2,1-2H3
InChIKeyCPDONQCZWJKFGF-UHFFFAOYSA-N
MW321.42 g/mol
LogP-0.44
Rot. Bonds7

About 1-N-(3-aminopropyl)-3-N,3-N-dimethylbenzene-1,3-disulfonamide

1-N-(3-aminopropyl)-3-N,3-N-dimethylbenzene-1,3-disulfonamide (PubChem CID 119961996) has the molecular formula C11H19N3O4S2 and a molecular weight of 321.42 g/mol. Its IUPAC name is 1-N-(3-aminopropyl)-3-N,3-N-dimethylbenzene-1,3-disulfonamide.

Molecular Properties

Compound Name1-N-(3-aminopropyl)-3-N,3-N-dimethylbenzene-1,3-disulfonamide
PubChem CID119961996
Molecular FormulaC11H19N3O4S2
Molecular Weight321.42 g/mol
Exact Mass321.08
IUPAC Name1-N-(3-aminopropyl)-3-N,3-N-dimethylbenzene-1,3-disulfonamide
SMILESCN(C)S(=O)(=O)c1cccc(S(=O)(=O)NCCCN)c1
InChIInChI=1S/C11H19N3O4S2/c1-14(2)20(17,18)11-6-3-5-10(9-11)19(15,16)13-8-4-7-12/h3,5-6,9,13H,4,7-8,12H2,1-2H3
InChIKeyCPDONQCZWJKFGF-UHFFFAOYSA-N
XLogP-0.44
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 5-0.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-N-[2-(4-aminophenyl)ethyl]-3-N,3-N-dimethylbenzene-1,3-disulfonamide;hydrochloride
CID 120715727
N-(3-aminopropyl)-3-chlorobenzenesulfonamide;hydrochloride
CID 119962046
N-(3-aminopropyl)-3-pyrrolidin-1-ylsulfonylbenzenesulfonamide
CID 119962244
N-(4-aminobutyl)-3-ethylbenzenesulfonamide;hydrochloride
CID 120583777
4-amino-N-[3-(dimethylsulfamoyl)phenyl]butanamide
CID 43707686
N-(3-aminopropyl)-3,5-dimethylbenzenesulfonamide
CID 60777976
3-N,3-N-dimethyl-1-N-phenylbenzene-1,3-disulfonamide
CID 25331317
N-(2-aminoethyl)-3-methylbenzenesulfonamide;hydrochloride
CID 119960152
N-(3-aminopropyl)-3,4-dichlorobenzenesulfonamide
CID 28754074
3-(3-aminopropylsulfamoyl)-N-(2-methylsulfonylethyl)benzamide
CID 77080072
N-(3-aminopropyl)-3-chloro-4-methylbenzenesulfonamide;hydrochloride
CID 119962113
3-(aminomethyl)-N-[2-(dimethylsulfamoyl)ethyl]benzenesulfonamide
CID 106335914

Frequently Asked Questions

What is the IUPAC name of 1-N-(3-aminopropyl)-3-N,3-N-dimethylbenzene-1,3-disulfonamide?
The IUPAC name of 1-N-(3-aminopropyl)-3-N,3-N-dimethylbenzene-1,3-disulfonamide (CID 119961996) is 1-N-(3-aminopropyl)-3-N,3-N-dimethylbenzene-1,3-disulfonamide.
What is the SMILES notation for 1-N-(3-aminopropyl)-3-N,3-N-dimethylbenzene-1,3-disulfonamide?
The canonical SMILES for 1-N-(3-aminopropyl)-3-N,3-N-dimethylbenzene-1,3-disulfonamide is CN(C)S(=O)(=O)c1cccc(S(=O)(=O)NCCCN)c1.
What is the InChIKey of 1-N-(3-aminopropyl)-3-N,3-N-dimethylbenzene-1,3-disulfonamide?
The InChIKey is CPDONQCZWJKFGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O4S2/c1-14(2)20(17,18)11-6-3-5-10(9-11)19(15,16)13-8-4-7-12/h3,5-6,9,13H,4,7-8,12H2,1-2H3.
What are the key properties of 1-N-(3-aminopropyl)-3-N,3-N-dimethylbenzene-1,3-disulfonamide?
1-N-(3-aminopropyl)-3-N,3-N-dimethylbenzene-1,3-disulfonamide has a molecular weight of 321.42 g/mol, XLogP of -0.44, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(3-aminopropyl)-3-N,3-N-dimethylbenzene-1,3-disulfonamide is sourced from PubChem (CID 119961996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).