N-(2-bromo-2-cyclopropylethyl)-1-methylsulfonylmethanesulfonamide

C7H14BrNO4S2 — CID 82842094

IUPACN-(2-bromo-2-cyclopropylethyl)-1-methylsulfonylmethanesulfonamide
SMILESCS(=O)(=O)CS(=O)(=O)NCC(Br)C1CC1
InChIInChI=1S/C7H14BrNO4S2/c1-14(10,11)5-15(12,13)9-4-7(8)6-2-3-6/h6-7,9H,2-5H2,1H3
InChIKeyITMWQWGYLPFEGC-UHFFFAOYSA-N
MW320.23 g/mol
LogP0.08
Rot. Bonds6

About N-(2-bromo-2-cyclopropylethyl)-1-methylsulfonylmethanesulfonamide

N-(2-bromo-2-cyclopropylethyl)-1-methylsulfonylmethanesulfonamide (PubChem CID 82842094) has the molecular formula C7H14BrNO4S2 and a molecular weight of 320.23 g/mol. Its IUPAC name is N-(2-bromo-2-cyclopropylethyl)-1-methylsulfonylmethanesulfonamide.

Molecular Properties

Compound NameN-(2-bromo-2-cyclopropylethyl)-1-methylsulfonylmethanesulfonamide
PubChem CID82842094
Molecular FormulaC7H14BrNO4S2
Molecular Weight320.23 g/mol
Exact Mass318.95
IUPAC NameN-(2-bromo-2-cyclopropylethyl)-1-methylsulfonylmethanesulfonamide
SMILESCS(=O)(=O)CS(=O)(=O)NCC(Br)C1CC1
InChIInChI=1S/C7H14BrNO4S2/c1-14(10,11)5-15(12,13)9-4-7(8)6-2-3-6/h6-7,9H,2-5H2,1H3
InChIKeyITMWQWGYLPFEGC-UHFFFAOYSA-N
XLogP0.08
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.23
LogP ≤ 50.08
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-bromo-2-cyclopropylethyl)-1-methylsulfonylmethanesulfonamide?
The IUPAC name of N-(2-bromo-2-cyclopropylethyl)-1-methylsulfonylmethanesulfonamide (CID 82842094) is N-(2-bromo-2-cyclopropylethyl)-1-methylsulfonylmethanesulfonamide.
What is the SMILES notation for N-(2-bromo-2-cyclopropylethyl)-1-methylsulfonylmethanesulfonamide?
The canonical SMILES for N-(2-bromo-2-cyclopropylethyl)-1-methylsulfonylmethanesulfonamide is CS(=O)(=O)CS(=O)(=O)NCC(Br)C1CC1.
What is the InChIKey of N-(2-bromo-2-cyclopropylethyl)-1-methylsulfonylmethanesulfonamide?
The InChIKey is ITMWQWGYLPFEGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14BrNO4S2/c1-14(10,11)5-15(12,13)9-4-7(8)6-2-3-6/h6-7,9H,2-5H2,1H3.
What are the key properties of N-(2-bromo-2-cyclopropylethyl)-1-methylsulfonylmethanesulfonamide?
N-(2-bromo-2-cyclopropylethyl)-1-methylsulfonylmethanesulfonamide has a molecular weight of 320.23 g/mol, XLogP of 0.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-2-cyclopropylethyl)-1-methylsulfonylmethanesulfonamide is sourced from PubChem (CID 82842094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).