1-bromo-N-(3-hydroxy-4,4-dimethylpentyl)methanesulfonamide

C8H18BrNO3S — CID 90523471

IUPAC1-bromo-N-(3-hydroxy-4,4-dimethylpentyl)methanesulfonamide
SMILESCC(C)(C)C(O)CCNS(=O)(=O)CBr
InChIInChI=1S/C8H18BrNO3S/c1-8(2,3)7(11)4-5-10-14(12,13)6-9/h7,10-11H,4-6H2,1-3H3
InChIKeyNMXUBGVHKZUSJQ-UHFFFAOYSA-N
MW288.21 g/mol
LogP1.06
Rot. Bonds5

About 1-bromo-N-(3-hydroxy-4,4-dimethylpentyl)methanesulfonamide

1-bromo-N-(3-hydroxy-4,4-dimethylpentyl)methanesulfonamide (PubChem CID 90523471) has the molecular formula C8H18BrNO3S and a molecular weight of 288.21 g/mol. Its IUPAC name is 1-bromo-N-(3-hydroxy-4,4-dimethylpentyl)methanesulfonamide.

Molecular Properties

Compound Name1-bromo-N-(3-hydroxy-4,4-dimethylpentyl)methanesulfonamide
PubChem CID90523471
Molecular FormulaC8H18BrNO3S
Molecular Weight288.21 g/mol
Exact Mass287.02
IUPAC Name1-bromo-N-(3-hydroxy-4,4-dimethylpentyl)methanesulfonamide
SMILESCC(C)(C)C(O)CCNS(=O)(=O)CBr
InChIInChI=1S/C8H18BrNO3S/c1-8(2,3)7(11)4-5-10-14(12,13)6-9/h7,10-11H,4-6H2,1-3H3
InChIKeyNMXUBGVHKZUSJQ-UHFFFAOYSA-N
XLogP1.06
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.21
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-hydroxy-4,4-dimethylpentyl)methanesulfonamide?
The IUPAC name of 1-bromo-N-(3-hydroxy-4,4-dimethylpentyl)methanesulfonamide (CID 90523471) is 1-bromo-N-(3-hydroxy-4,4-dimethylpentyl)methanesulfonamide.
What is the SMILES notation for 1-bromo-N-(3-hydroxy-4,4-dimethylpentyl)methanesulfonamide?
The canonical SMILES for 1-bromo-N-(3-hydroxy-4,4-dimethylpentyl)methanesulfonamide is CC(C)(C)C(O)CCNS(=O)(=O)CBr.
What is the InChIKey of 1-bromo-N-(3-hydroxy-4,4-dimethylpentyl)methanesulfonamide?
The InChIKey is NMXUBGVHKZUSJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18BrNO3S/c1-8(2,3)7(11)4-5-10-14(12,13)6-9/h7,10-11H,4-6H2,1-3H3.
What are the key properties of 1-bromo-N-(3-hydroxy-4,4-dimethylpentyl)methanesulfonamide?
1-bromo-N-(3-hydroxy-4,4-dimethylpentyl)methanesulfonamide has a molecular weight of 288.21 g/mol, XLogP of 1.06, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-N-(3-hydroxy-4,4-dimethylpentyl)methanesulfonamide is sourced from PubChem (CID 90523471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).