N-[3-[4-(3-aminopropylamino)butylamino]propyl]-2,3,4-trichlorobenzenesulfonamide

C16H27Cl3N4O2S — CID 10275391

IUPACN-[3-[4-(3-aminopropylamino)butylamino]propyl]-2,3,4-trichlorobenzenesulfonamide
SMILESNCCCNCCCCNCCCNS(=O)(=O)c1ccc(Cl)c(Cl)c1Cl
InChIInChI=1S/C16H27Cl3N4O2S/c17-13-5-6-14(16(19)15(13)18)26(24,25)23-12-4-11-22-9-2-1-8-21-10-3-7-20/h5-6,21-23H,1-4,7-12,20H2
InChIKeyJJEYFUQHUDQCEW-UHFFFAOYSA-N
MW445.84 g/mol
LogP2.62
Rot. Bonds14

About N-[3-[4-(3-aminopropylamino)butylamino]propyl]-2,3,4-trichlorobenzenesulfonamide

N-[3-[4-(3-aminopropylamino)butylamino]propyl]-2,3,4-trichlorobenzenesulfonamide (PubChem CID 10275391) has the molecular formula C16H27Cl3N4O2S and a molecular weight of 445.84 g/mol. Its IUPAC name is N-[3-[4-(3-aminopropylamino)butylamino]propyl]-2,3,4-trichlorobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[4-(3-aminopropylamino)butylamino]propyl]-2,3,4-trichlorobenzenesulfonamide
PubChem CID10275391
Molecular FormulaC16H27Cl3N4O2S
Molecular Weight445.84 g/mol
Exact Mass444.09
IUPAC NameN-[3-[4-(3-aminopropylamino)butylamino]propyl]-2,3,4-trichlorobenzenesulfonamide
SMILESNCCCNCCCCNCCCNS(=O)(=O)c1ccc(Cl)c(Cl)c1Cl
InChIInChI=1S/C16H27Cl3N4O2S/c17-13-5-6-14(16(19)15(13)18)26(24,25)23-12-4-11-22-9-2-1-8-21-10-3-7-20/h5-6,21-23H,1-4,7-12,20H2
InChIKeyJJEYFUQHUDQCEW-UHFFFAOYSA-N
XLogP2.62
TPSA96.25 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.84
LogP ≤ 52.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

3,4-dichloro-N-[3-(dimethylamino)-2,2-dimethylpropyl]benzenesulfonamide
CID 2100240
[3-[(2,3-Dichlorophenyl)sulfonylamino]-2,2-dimethylpropyl]-dimethylazanium chloride
CID 9551953
[3-[(3,4-Dichlorophenyl)sulfonylamino]-2,2-dimethylpropyl]-dimethylazanium chloride
CID 16196391
1-(3,4-Dichlorobenzenesulfonyl)piperazine
CID 2565881
1-(3,4-Dichlorobenzenesulfonyl)piperazine hydrochloride
CID 42917377
2,4,5-trichloro-N-[3-(dimethylamino)propyl]benzenesulfonamide
CID 2804352
N-[3-[4-(3-aminopropylamino)butylamino]propyl]-4-chlorobenzenesulfonamide
CID 44420468
N-[3-[4-(3-aminopropylamino)butylamino]propyl]-2,4-dichlorobenzenesulfonamide
CID 44420472
N-[3-[4-(3-aminopropylamino)butylamino]propyl]-2,4,5-trichlorobenzenesulfonamide
CID 44420489
3-[3-[4-(3-Aminopropylamino)butylamino]propylsulfamoyl]-4-chlorobenzenesulfonyl fluoride
CID 89975844
3-[3-[4-(3-Aminopropylamino)butylamino]propylamino]sulfanyl-4-chlorobenzenesulfonyl fluoride
CID 144123364
n-Butyl-2,4,5-trichlorobenzenesulfonamide
CID 623426

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(3-aminopropylamino)butylamino]propyl]-2,3,4-trichlorobenzenesulfonamide?
The IUPAC name of N-[3-[4-(3-aminopropylamino)butylamino]propyl]-2,3,4-trichlorobenzenesulfonamide (CID 10275391) is N-[3-[4-(3-aminopropylamino)butylamino]propyl]-2,3,4-trichlorobenzenesulfonamide.
What is the SMILES notation for N-[3-[4-(3-aminopropylamino)butylamino]propyl]-2,3,4-trichlorobenzenesulfonamide?
The canonical SMILES for N-[3-[4-(3-aminopropylamino)butylamino]propyl]-2,3,4-trichlorobenzenesulfonamide is NCCCNCCCCNCCCNS(=O)(=O)c1ccc(Cl)c(Cl)c1Cl.
What is the InChIKey of N-[3-[4-(3-aminopropylamino)butylamino]propyl]-2,3,4-trichlorobenzenesulfonamide?
The InChIKey is JJEYFUQHUDQCEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27Cl3N4O2S/c17-13-5-6-14(16(19)15(13)18)26(24,25)23-12-4-11-22-9-2-1-8-21-10-3-7-20/h5-6,21-23H,1-4,7-12,20H2.
What are the key properties of N-[3-[4-(3-aminopropylamino)butylamino]propyl]-2,3,4-trichlorobenzenesulfonamide?
N-[3-[4-(3-aminopropylamino)butylamino]propyl]-2,3,4-trichlorobenzenesulfonamide has a molecular weight of 445.84 g/mol, XLogP of 2.62, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(3-aminopropylamino)butylamino]propyl]-2,3,4-trichlorobenzenesulfonamide is sourced from PubChem (CID 10275391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).