N-(3-aminopropyl)-1,1,1-trichloromethanesulfonamide

C4H9Cl3N2O2S — CID 54445984

IUPACN-(3-aminopropyl)-1,1,1-trichloromethanesulfonamide
SMILESNCCCNS(=O)(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C4H9Cl3N2O2S/c5-4(6,7)12(10,11)9-3-1-2-8/h9H,1-3,8H2
InChIKeyWRNRYYXHPJJZCM-UHFFFAOYSA-N
MW255.55 g/mol
LogP0.58
Rot. Bonds4

About N-(3-aminopropyl)-1,1,1-trichloromethanesulfonamide

N-(3-aminopropyl)-1,1,1-trichloromethanesulfonamide (PubChem CID 54445984) has the molecular formula C4H9Cl3N2O2S and a molecular weight of 255.55 g/mol. Its IUPAC name is N-(3-aminopropyl)-1,1,1-trichloromethanesulfonamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-1,1,1-trichloromethanesulfonamide
PubChem CID54445984
Molecular FormulaC4H9Cl3N2O2S
Molecular Weight255.55 g/mol
Exact Mass253.95
IUPAC NameN-(3-aminopropyl)-1,1,1-trichloromethanesulfonamide
SMILESNCCCNS(=O)(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C4H9Cl3N2O2S/c5-4(6,7)12(10,11)9-3-1-2-8/h9H,1-3,8H2
InChIKeyWRNRYYXHPJJZCM-UHFFFAOYSA-N
XLogP0.58
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.55
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-aminopropyl)methanesulfonamide
CID 18350602
N-(3-aminopropyl)-1,1-difluoromethanesulfonamide
CID 28606997
N-(3-aminopropyl)-3,3-dimethylbutane-1-sulfonamide
CID 103828845
N'-[dihydroxy(trifluoromethyl)-λ4-sulfanyl]propane-1,3-diamine
CID 143941696
N-(3-aminopropyl)cyclopentanesulfonamide
CID 115752131
N-(3-aminopropyl)-1-cyclopropylmethanesulfonamide
CID 64990338
N-(3-aminopropyl)-3,5-dichlorobenzenesulfonamide;hydrochloride
CID 119961978
N'-(3-aminopropyl)butane-1,4-diamine;sulfuric acid
CID 157082496
N-(3-aminopropyl)azepane-1-sulfonamide
CID 28785017
N-(3-aminopropyl)-5-chloro-1-methylimidazole-4-sulfonamide
CID 61247762
N-(3-aminopropyl)-4-ethylbenzenesulfonamide
CID 28754062
N'-(methylsulfamoyl)pentane-1,5-diamine
CID 114804066

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-1,1,1-trichloromethanesulfonamide?
The IUPAC name of N-(3-aminopropyl)-1,1,1-trichloromethanesulfonamide (CID 54445984) is N-(3-aminopropyl)-1,1,1-trichloromethanesulfonamide.
What is the SMILES notation for N-(3-aminopropyl)-1,1,1-trichloromethanesulfonamide?
The canonical SMILES for N-(3-aminopropyl)-1,1,1-trichloromethanesulfonamide is NCCCNS(=O)(=O)C(Cl)(Cl)Cl.
What is the InChIKey of N-(3-aminopropyl)-1,1,1-trichloromethanesulfonamide?
The InChIKey is WRNRYYXHPJJZCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9Cl3N2O2S/c5-4(6,7)12(10,11)9-3-1-2-8/h9H,1-3,8H2.
What are the key properties of N-(3-aminopropyl)-1,1,1-trichloromethanesulfonamide?
N-(3-aminopropyl)-1,1,1-trichloromethanesulfonamide has a molecular weight of 255.55 g/mol, XLogP of 0.58, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-1,1,1-trichloromethanesulfonamide is sourced from PubChem (CID 54445984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).