N-[4-(bromomethyl)oxan-4-yl]-1-methylsulfonylmethanesulfonamide

C8H16BrNO5S2 — CID 106301308

IUPACN-[4-(bromomethyl)oxan-4-yl]-1-methylsulfonylmethanesulfonamide
SMILESCS(=O)(=O)CS(=O)(=O)NC1(CBr)CCOCC1
InChIInChI=1S/C8H16BrNO5S2/c1-16(11,12)7-17(13,14)10-8(6-9)2-4-15-5-3-8/h10H,2-7H2,1H3
InChIKeyIOKCYWDJSSYPQY-UHFFFAOYSA-N
MW350.26 g/mol
LogP-0.15
Rot. Bonds5

About N-[4-(bromomethyl)oxan-4-yl]-1-methylsulfonylmethanesulfonamide

N-[4-(bromomethyl)oxan-4-yl]-1-methylsulfonylmethanesulfonamide (PubChem CID 106301308) has the molecular formula C8H16BrNO5S2 and a molecular weight of 350.26 g/mol. Its IUPAC name is N-[4-(bromomethyl)oxan-4-yl]-1-methylsulfonylmethanesulfonamide.

Molecular Properties

Compound NameN-[4-(bromomethyl)oxan-4-yl]-1-methylsulfonylmethanesulfonamide
PubChem CID106301308
Molecular FormulaC8H16BrNO5S2
Molecular Weight350.26 g/mol
Exact Mass348.97
IUPAC NameN-[4-(bromomethyl)oxan-4-yl]-1-methylsulfonylmethanesulfonamide
SMILESCS(=O)(=O)CS(=O)(=O)NC1(CBr)CCOCC1
InChIInChI=1S/C8H16BrNO5S2/c1-16(11,12)7-17(13,14)10-8(6-9)2-4-15-5-3-8/h10H,2-7H2,1H3
InChIKeyIOKCYWDJSSYPQY-UHFFFAOYSA-N
XLogP-0.15
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.26
LogP ≤ 5-0.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(bromomethyl)oxan-4-yl]-2,2-dimethylpropane-1-sulfonamide
CID 106301330
N-[4-(bromomethyl)oxan-4-yl]-3-methylbutanamide
CID 106300984
N-[1-(bromomethyl)cyclopentyl]morpholine-4-sulfonamide
CID 114297103
N-[4-(bromomethyl)oxan-4-yl]-2-ethyl-1H-imidazole-5-sulfonamide
CID 114170642
N-[4-(bromomethyl)oxan-4-yl]-3-methylsulfonylbenzamide
CID 106300829
4-(aminomethyl)-4-(dimethylsulfamoylamino)oxane
CID 106297876
1-(methylsulfonylmethylsulfonylamino)cyclopropane-1-carboxylic acid
CID 82840389
N-[4-(bromomethyl)oxan-4-yl]-5-fluoropyridine-3-sulfonamide
CID 106301327
N-[4-(hydroxymethyl)oxan-4-yl]-3-methylbutane-1-sulfonamide
CID 114170260
N-[4-(bromomethyl)oxan-4-yl]-4-methylcyclohexane-1-carboxamide
CID 114171042
N-[4-(bromomethyl)oxan-4-yl]-2-chloro-5-fluorobenzenesulfonamide
CID 106301301
N-[4-(bromomethyl)oxan-4-yl]-2-propoxyacetamide
CID 106301018

Frequently Asked Questions

What is the IUPAC name of N-[4-(bromomethyl)oxan-4-yl]-1-methylsulfonylmethanesulfonamide?
The IUPAC name of N-[4-(bromomethyl)oxan-4-yl]-1-methylsulfonylmethanesulfonamide (CID 106301308) is N-[4-(bromomethyl)oxan-4-yl]-1-methylsulfonylmethanesulfonamide.
What is the SMILES notation for N-[4-(bromomethyl)oxan-4-yl]-1-methylsulfonylmethanesulfonamide?
The canonical SMILES for N-[4-(bromomethyl)oxan-4-yl]-1-methylsulfonylmethanesulfonamide is CS(=O)(=O)CS(=O)(=O)NC1(CBr)CCOCC1.
What is the InChIKey of N-[4-(bromomethyl)oxan-4-yl]-1-methylsulfonylmethanesulfonamide?
The InChIKey is IOKCYWDJSSYPQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16BrNO5S2/c1-16(11,12)7-17(13,14)10-8(6-9)2-4-15-5-3-8/h10H,2-7H2,1H3.
What are the key properties of N-[4-(bromomethyl)oxan-4-yl]-1-methylsulfonylmethanesulfonamide?
N-[4-(bromomethyl)oxan-4-yl]-1-methylsulfonylmethanesulfonamide has a molecular weight of 350.26 g/mol, XLogP of -0.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(bromomethyl)oxan-4-yl]-1-methylsulfonylmethanesulfonamide is sourced from PubChem (CID 106301308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).