1-bromo-N-tert-butylmethanesulfonamide

C5H12BrNO2S — CID 83084939

IUPAC1-bromo-N-tert-butylmethanesulfonamide
SMILESCC(C)(C)NS(=O)(=O)CBr
InChIInChI=1S/C5H12BrNO2S/c1-5(2,3)7-10(8,9)4-6/h7H,4H2,1-3H3
InChIKeyYPBRPVVUBGFQMC-UHFFFAOYSA-N
MW230.13 g/mol
LogP1.06
Rot. Bonds2

About 1-bromo-N-tert-butylmethanesulfonamide

1-bromo-N-tert-butylmethanesulfonamide (PubChem CID 83084939) has the molecular formula C5H12BrNO2S and a molecular weight of 230.13 g/mol. Its IUPAC name is 1-bromo-N-tert-butylmethanesulfonamide.

Molecular Properties

Compound Name1-bromo-N-tert-butylmethanesulfonamide
PubChem CID83084939
Molecular FormulaC5H12BrNO2S
Molecular Weight230.13 g/mol
Exact Mass228.98
IUPAC Name1-bromo-N-tert-butylmethanesulfonamide
SMILESCC(C)(C)NS(=O)(=O)CBr
InChIInChI=1S/C5H12BrNO2S/c1-5(2,3)7-10(8,9)4-6/h7H,4H2,1-3H3
InChIKeyYPBRPVVUBGFQMC-UHFFFAOYSA-N
XLogP1.06
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.13
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-tert-butylmethanesulfonamide
CID 4130162
N-(2-methylbutan-2-yl)methanesulfonamide
CID 12384631
1,2-Dibromo-N-(1,1-dimethylethyl)ethanesulfonamide
CID 57683190
N-tert-butylmethanesulfonamide;hydrochloride
CID 87715132
2,2-dibromo-N-tert-butylethanesulfonamide
CID 87756339
Tert-butylazanium;methanesulfonate
CID 121332797
N-tert-butylmethanesulfonamide;molecular hydrogen
CID 144436211
N-tert-butylmethanesulfonamide;methane
CID 161503237
2-bromo-N-tert-butylethanesulfonamide
CID 175257796
N-(1,3-dibromo-2-methylpropan-2-yl)methanesulfonamide
CID 81968193
1-bromo-N-(2-methylbutan-2-yl)methanesulfonamide
CID 83084837
1-bromo-N-(3-ethylpentan-3-yl)methanesulfonamide
CID 83086589

Frequently Asked Questions

What is the IUPAC name of 1-bromo-N-tert-butylmethanesulfonamide?
The IUPAC name of 1-bromo-N-tert-butylmethanesulfonamide (CID 83084939) is 1-bromo-N-tert-butylmethanesulfonamide.
What is the SMILES notation for 1-bromo-N-tert-butylmethanesulfonamide?
The canonical SMILES for 1-bromo-N-tert-butylmethanesulfonamide is CC(C)(C)NS(=O)(=O)CBr.
What is the InChIKey of 1-bromo-N-tert-butylmethanesulfonamide?
The InChIKey is YPBRPVVUBGFQMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12BrNO2S/c1-5(2,3)7-10(8,9)4-6/h7H,4H2,1-3H3.
What are the key properties of 1-bromo-N-tert-butylmethanesulfonamide?
1-bromo-N-tert-butylmethanesulfonamide has a molecular weight of 230.13 g/mol, XLogP of 1.06, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-N-tert-butylmethanesulfonamide is sourced from PubChem (CID 83084939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).