1-bromo-N-(3-methylpentan-2-yl)methanesulfonamide

C7H16BrNO2S — CID 83086988

IUPAC1-bromo-N-(3-methylpentan-2-yl)methanesulfonamide
SMILESCCC(C)C(C)NS(=O)(=O)CBr
InChIInChI=1S/C7H16BrNO2S/c1-4-6(2)7(3)9-12(10,11)5-8/h6-7,9H,4-5H2,1-3H3
InChIKeyDHHKLLSOTIDQDV-UHFFFAOYSA-N
MW258.18 g/mol
LogP1.69
Rot. Bonds5

About 1-bromo-N-(3-methylpentan-2-yl)methanesulfonamide

1-bromo-N-(3-methylpentan-2-yl)methanesulfonamide (PubChem CID 83086988) has the molecular formula C7H16BrNO2S and a molecular weight of 258.18 g/mol. Its IUPAC name is 1-bromo-N-(3-methylpentan-2-yl)methanesulfonamide.

Molecular Properties

Compound Name1-bromo-N-(3-methylpentan-2-yl)methanesulfonamide
PubChem CID83086988
Molecular FormulaC7H16BrNO2S
Molecular Weight258.18 g/mol
Exact Mass257.01
IUPAC Name1-bromo-N-(3-methylpentan-2-yl)methanesulfonamide
SMILESCCC(C)C(C)NS(=O)(=O)CBr
InChIInChI=1S/C7H16BrNO2S/c1-4-6(2)7(3)9-12(10,11)5-8/h6-7,9H,4-5H2,1-3H3
InChIKeyDHHKLLSOTIDQDV-UHFFFAOYSA-N
XLogP1.69
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.18
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 1-bromo-N-(3-methylpentan-2-yl)methanesulfonamide?
The IUPAC name of 1-bromo-N-(3-methylpentan-2-yl)methanesulfonamide (CID 83086988) is 1-bromo-N-(3-methylpentan-2-yl)methanesulfonamide.
What is the SMILES notation for 1-bromo-N-(3-methylpentan-2-yl)methanesulfonamide?
The canonical SMILES for 1-bromo-N-(3-methylpentan-2-yl)methanesulfonamide is CCC(C)C(C)NS(=O)(=O)CBr.
What is the InChIKey of 1-bromo-N-(3-methylpentan-2-yl)methanesulfonamide?
The InChIKey is DHHKLLSOTIDQDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16BrNO2S/c1-4-6(2)7(3)9-12(10,11)5-8/h6-7,9H,4-5H2,1-3H3.
What are the key properties of 1-bromo-N-(3-methylpentan-2-yl)methanesulfonamide?
1-bromo-N-(3-methylpentan-2-yl)methanesulfonamide has a molecular weight of 258.18 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-N-(3-methylpentan-2-yl)methanesulfonamide is sourced from PubChem (CID 83086988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).