1-bromo-N-(1,1-dioxothian-4-yl)methanesulfonamide

C6H12BrNO4S2 — CID 83084232

IUPAC1-bromo-N-(1,1-dioxothian-4-yl)methanesulfonamide
SMILESO=S1(=O)CCC(NS(=O)(=O)CBr)CC1
InChIInChI=1S/C6H12BrNO4S2/c7-5-14(11,12)8-6-1-3-13(9,10)4-2-6/h6,8H,1-5H2
InChIKeyXCSBBWSNBRBDFD-UHFFFAOYSA-N
MW306.20 g/mol
LogP-0.16
Rot. Bonds3

About 1-bromo-N-(1,1-dioxothian-4-yl)methanesulfonamide

1-bromo-N-(1,1-dioxothian-4-yl)methanesulfonamide (PubChem CID 83084232) has the molecular formula C6H12BrNO4S2 and a molecular weight of 306.20 g/mol. Its IUPAC name is 1-bromo-N-(1,1-dioxothian-4-yl)methanesulfonamide.

Molecular Properties

Compound Name1-bromo-N-(1,1-dioxothian-4-yl)methanesulfonamide
PubChem CID83084232
Molecular FormulaC6H12BrNO4S2
Molecular Weight306.20 g/mol
Exact Mass304.94
IUPAC Name1-bromo-N-(1,1-dioxothian-4-yl)methanesulfonamide
SMILESO=S1(=O)CCC(NS(=O)(=O)CBr)CC1
InChIInChI=1S/C6H12BrNO4S2/c7-5-14(11,12)8-6-1-3-13(9,10)4-2-6/h6,8H,1-5H2
InChIKeyXCSBBWSNBRBDFD-UHFFFAOYSA-N
XLogP-0.16
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.20
LogP ≤ 5-0.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(1,1-dioxothian-4-yl)ethanesulfonamide
CID 64586482
1-bromo-N-(1-methylpiperidin-4-yl)methanesulfonamide
CID 83084018
1-(4-cyanophenyl)-N-(1,1-dioxothian-4-yl)methanesulfonamide
CID 43615313
4-bromo-N-(1,1-dioxothian-4-yl)benzenesulfonamide
CID 59744414
2-[4-(bromomethylsulfonylamino)piperidin-1-yl]acetamide
CID 83084786
3-(cyclopropylamino)-N-(1,1-dioxothiolan-3-yl)propane-1-sulfonamide
CID 106059860
N-[2-[(1,1-dioxothian-4-yl)amino]propyl]propane-1-sulfonamide
CID 131900362
N-(2-bromoethyl)-1,1-dioxothiane-4-sulfonamide
CID 62084947
N-(4-chlorocyclohexyl)-1,1-dioxothiane-4-sulfonamide
CID 65033187
N-(1,1-dioxothiolan-3-yl)-1-piperidin-2-ylmethanesulfonamide
CID 54973665
N-(2-methylbutan-2-yl)-1,1-dioxothian-4-amine
CID 43511422
6-bromo-N-cyclopropylhexane-1-sulfonamide
CID 22111560

Frequently Asked Questions

What is the IUPAC name of 1-bromo-N-(1,1-dioxothian-4-yl)methanesulfonamide?
The IUPAC name of 1-bromo-N-(1,1-dioxothian-4-yl)methanesulfonamide (CID 83084232) is 1-bromo-N-(1,1-dioxothian-4-yl)methanesulfonamide.
What is the SMILES notation for 1-bromo-N-(1,1-dioxothian-4-yl)methanesulfonamide?
The canonical SMILES for 1-bromo-N-(1,1-dioxothian-4-yl)methanesulfonamide is O=S1(=O)CCC(NS(=O)(=O)CBr)CC1.
What is the InChIKey of 1-bromo-N-(1,1-dioxothian-4-yl)methanesulfonamide?
The InChIKey is XCSBBWSNBRBDFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12BrNO4S2/c7-5-14(11,12)8-6-1-3-13(9,10)4-2-6/h6,8H,1-5H2.
What are the key properties of 1-bromo-N-(1,1-dioxothian-4-yl)methanesulfonamide?
1-bromo-N-(1,1-dioxothian-4-yl)methanesulfonamide has a molecular weight of 306.20 g/mol, XLogP of -0.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-N-(1,1-dioxothian-4-yl)methanesulfonamide is sourced from PubChem (CID 83084232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).