N-[2-(2-bromoethyl)pentyl]-1,1-dioxothiane-4-sulfonamide

C12H24BrNO4S2 — CID 106118388

IUPACN-[2-(2-bromoethyl)pentyl]-1,1-dioxothiane-4-sulfonamide
SMILESCCCC(CCBr)CNS(=O)(=O)C1CCS(=O)(=O)CC1
InChIInChI=1S/C12H24BrNO4S2/c1-2-3-11(4-7-13)10-14-20(17,18)12-5-8-19(15,16)9-6-12/h11-12,14H,2-10H2,1H3
InChIKeyJIQYDGLQPVVMHZ-UHFFFAOYSA-N
MW390.37 g/mol
LogP1.68
Rot. Bonds8

About N-[2-(2-bromoethyl)pentyl]-1,1-dioxothiane-4-sulfonamide

N-[2-(2-bromoethyl)pentyl]-1,1-dioxothiane-4-sulfonamide (PubChem CID 106118388) has the molecular formula C12H24BrNO4S2 and a molecular weight of 390.37 g/mol. Its IUPAC name is N-[2-(2-bromoethyl)pentyl]-1,1-dioxothiane-4-sulfonamide.

Molecular Properties

Compound NameN-[2-(2-bromoethyl)pentyl]-1,1-dioxothiane-4-sulfonamide
PubChem CID106118388
Molecular FormulaC12H24BrNO4S2
Molecular Weight390.37 g/mol
Exact Mass389.03
IUPAC NameN-[2-(2-bromoethyl)pentyl]-1,1-dioxothiane-4-sulfonamide
SMILESCCCC(CCBr)CNS(=O)(=O)C1CCS(=O)(=O)CC1
InChIInChI=1S/C12H24BrNO4S2/c1-2-3-11(4-7-13)10-14-20(17,18)12-5-8-19(15,16)9-6-12/h11-12,14H,2-10H2,1H3
InChIKeyJIQYDGLQPVVMHZ-UHFFFAOYSA-N
XLogP1.68
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.37
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-bromoethyl)pentyl]-1,1-dioxothiane-4-sulfonamide?
The IUPAC name of N-[2-(2-bromoethyl)pentyl]-1,1-dioxothiane-4-sulfonamide (CID 106118388) is N-[2-(2-bromoethyl)pentyl]-1,1-dioxothiane-4-sulfonamide.
What is the SMILES notation for N-[2-(2-bromoethyl)pentyl]-1,1-dioxothiane-4-sulfonamide?
The canonical SMILES for N-[2-(2-bromoethyl)pentyl]-1,1-dioxothiane-4-sulfonamide is CCCC(CCBr)CNS(=O)(=O)C1CCS(=O)(=O)CC1.
What is the InChIKey of N-[2-(2-bromoethyl)pentyl]-1,1-dioxothiane-4-sulfonamide?
The InChIKey is JIQYDGLQPVVMHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24BrNO4S2/c1-2-3-11(4-7-13)10-14-20(17,18)12-5-8-19(15,16)9-6-12/h11-12,14H,2-10H2,1H3.
What are the key properties of N-[2-(2-bromoethyl)pentyl]-1,1-dioxothiane-4-sulfonamide?
N-[2-(2-bromoethyl)pentyl]-1,1-dioxothiane-4-sulfonamide has a molecular weight of 390.37 g/mol, XLogP of 1.68, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-bromoethyl)pentyl]-1,1-dioxothiane-4-sulfonamide is sourced from PubChem (CID 106118388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).