N-(2-bromoethyl)-1,1-dioxothiane-4-sulfonamide

C7H14BrNO4S2 — CID 62084947

IUPACN-(2-bromoethyl)-1,1-dioxothiane-4-sulfonamide
SMILESO=S1(=O)CCC(S(=O)(=O)NCCBr)CC1
InChIInChI=1S/C7H14BrNO4S2/c8-3-4-9-15(12,13)7-1-5-14(10,11)6-2-7/h7,9H,1-6H2
InChIKeyROKZSNLNJMWNHN-UHFFFAOYSA-N
MW320.23 g/mol
LogP-0.12
Rot. Bonds4

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

N-(2-bromoethyl)-1,1-dioxothiane-4-sulfonamide (PubChem CID 62084947) has the molecular formula C7H14BrNO4S2 and a molecular weight of 320.23 g/mol. Its IUPAC name is N-(2-bromoethyl)-1,1-dioxothiane-4-sulfonamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-1,1-dioxothiane-4-sulfonamide
PubChem CID62084947
Molecular FormulaC7H14BrNO4S2
Molecular Weight320.23 g/mol
Exact Mass318.95
IUPAC NameN-(2-bromoethyl)-1,1-dioxothiane-4-sulfonamide
SMILESO=S1(=O)CCC(S(=O)(=O)NCCBr)CC1
InChIInChI=1S/C7H14BrNO4S2/c8-3-4-9-15(12,13)7-1-5-14(10,11)6-2-7/h7,9H,1-6H2
InChIKeyROKZSNLNJMWNHN-UHFFFAOYSA-N
XLogP-0.12
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.23
LogP ≤ 5-0.12
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-bromoethyl)-1,1-dioxothiane-4-sulfonamide?
The IUPAC name of N-(2-bromoethyl)-1,1-dioxothiane-4-sulfonamide (CID 62084947) is N-(2-bromoethyl)-1,1-dioxothiane-4-sulfonamide.
What is the SMILES notation for N-(2-bromoethyl)-1,1-dioxothiane-4-sulfonamide?
The canonical SMILES for N-(2-bromoethyl)-1,1-dioxothiane-4-sulfonamide is O=S1(=O)CCC(S(=O)(=O)NCCBr)CC1.
What is the InChIKey of N-(2-bromoethyl)-1,1-dioxothiane-4-sulfonamide?
The InChIKey is ROKZSNLNJMWNHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14BrNO4S2/c8-3-4-9-15(12,13)7-1-5-14(10,11)6-2-7/h7,9H,1-6H2.
What are the key properties of N-(2-bromoethyl)-1,1-dioxothiane-4-sulfonamide?
N-(2-bromoethyl)-1,1-dioxothiane-4-sulfonamide has a molecular weight of 320.23 g/mol, XLogP of -0.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-1,1-dioxothiane-4-sulfonamide is sourced from PubChem (CID 62084947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).