2-[[3-(chloroamino)-3-methylbutyl]sulfonylamino]ethyl-trimethylazanium

C10H25ClN3O2S+ — CID 46200077

IUPAC2-[[3-(chloroamino)-3-methylbutyl]sulfonylamino]ethyl-trimethylazanium
SMILESCC(C)(CCS(=O)(=O)NCC[N+](C)(C)C)NCl
InChIInChI=1S/C10H25ClN3O2S/c1-10(2,13-11)6-9-17(15,16)12-7-8-14(3,4)5/h12-13H,6-9H2,1-5H3/q+1
InChIKeyQFUGWUPHCPJIFG-UHFFFAOYSA-N
MW286.85 g/mol
LogP0.52
Rot. Bonds8

About 2-[[3-(chloroamino)-3-methylbutyl]sulfonylamino]ethyl-trimethylazanium

2-[[3-(chloroamino)-3-methylbutyl]sulfonylamino]ethyl-trimethylazanium (PubChem CID 46200077) has the molecular formula C10H25ClN3O2S+ and a molecular weight of 286.85 g/mol. Its IUPAC name is 2-[[3-(chloroamino)-3-methylbutyl]sulfonylamino]ethyl-trimethylazanium.

Molecular Properties

Compound Name2-[[3-(chloroamino)-3-methylbutyl]sulfonylamino]ethyl-trimethylazanium
PubChem CID46200077
Molecular FormulaC10H25ClN3O2S+
Molecular Weight286.85 g/mol
Exact Mass286.14
IUPAC Name2-[[3-(chloroamino)-3-methylbutyl]sulfonylamino]ethyl-trimethylazanium
SMILESCC(C)(CCS(=O)(=O)NCC[N+](C)(C)C)NCl
InChIInChI=1S/C10H25ClN3O2S/c1-10(2,13-11)6-9-17(15,16)12-7-8-14(3,4)5/h12-13H,6-9H2,1-5H3/q+1
InChIKeyQFUGWUPHCPJIFG-UHFFFAOYSA-N
XLogP0.52
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.85
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(chloroamino)-3-methylbutyl]sulfonylamino]ethyl-trimethylazanium?
The IUPAC name of 2-[[3-(chloroamino)-3-methylbutyl]sulfonylamino]ethyl-trimethylazanium (CID 46200077) is 2-[[3-(chloroamino)-3-methylbutyl]sulfonylamino]ethyl-trimethylazanium.
What is the SMILES notation for 2-[[3-(chloroamino)-3-methylbutyl]sulfonylamino]ethyl-trimethylazanium?
The canonical SMILES for 2-[[3-(chloroamino)-3-methylbutyl]sulfonylamino]ethyl-trimethylazanium is CC(C)(CCS(=O)(=O)NCC[N+](C)(C)C)NCl.
What is the InChIKey of 2-[[3-(chloroamino)-3-methylbutyl]sulfonylamino]ethyl-trimethylazanium?
The InChIKey is QFUGWUPHCPJIFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H25ClN3O2S/c1-10(2,13-11)6-9-17(15,16)12-7-8-14(3,4)5/h12-13H,6-9H2,1-5H3/q+1.
What are the key properties of 2-[[3-(chloroamino)-3-methylbutyl]sulfonylamino]ethyl-trimethylazanium?
2-[[3-(chloroamino)-3-methylbutyl]sulfonylamino]ethyl-trimethylazanium has a molecular weight of 286.85 g/mol, XLogP of 0.52, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(chloroamino)-3-methylbutyl]sulfonylamino]ethyl-trimethylazanium is sourced from PubChem (CID 46200077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).