1-bromo-N-heptyl-N-(3-hydroxypropyl)methanesulfonamide

C11H24BrNO3S — CID 83084877

IUPAC1-bromo-N-heptyl-N-(3-hydroxypropyl)methanesulfonamide
SMILESCCCCCCCN(CCCO)S(=O)(=O)CBr
InChIInChI=1S/C11H24BrNO3S/c1-2-3-4-5-6-8-13(9-7-10-14)17(15,16)11-12/h14H,2-11H2,1H3
InChIKeyKFUGJGGUFFWHRC-UHFFFAOYSA-N
MW330.29 g/mol
LogP2.32
Rot. Bonds11

About 1-bromo-N-heptyl-N-(3-hydroxypropyl)methanesulfonamide

1-bromo-N-heptyl-N-(3-hydroxypropyl)methanesulfonamide (PubChem CID 83084877) has the molecular formula C11H24BrNO3S and a molecular weight of 330.29 g/mol. Its IUPAC name is 1-bromo-N-heptyl-N-(3-hydroxypropyl)methanesulfonamide.

Molecular Properties

Compound Name1-bromo-N-heptyl-N-(3-hydroxypropyl)methanesulfonamide
PubChem CID83084877
Molecular FormulaC11H24BrNO3S
Molecular Weight330.29 g/mol
Exact Mass329.07
IUPAC Name1-bromo-N-heptyl-N-(3-hydroxypropyl)methanesulfonamide
SMILESCCCCCCCN(CCCO)S(=O)(=O)CBr
InChIInChI=1S/C11H24BrNO3S/c1-2-3-4-5-6-8-13(9-7-10-14)17(15,16)11-12/h14H,2-11H2,1H3
InChIKeyKFUGJGGUFFWHRC-UHFFFAOYSA-N
XLogP2.32
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.29
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-N-heptyl-N-(3-hydroxypropyl)methanesulfonamide?
The IUPAC name of 1-bromo-N-heptyl-N-(3-hydroxypropyl)methanesulfonamide (CID 83084877) is 1-bromo-N-heptyl-N-(3-hydroxypropyl)methanesulfonamide.
What is the SMILES notation for 1-bromo-N-heptyl-N-(3-hydroxypropyl)methanesulfonamide?
The canonical SMILES for 1-bromo-N-heptyl-N-(3-hydroxypropyl)methanesulfonamide is CCCCCCCN(CCCO)S(=O)(=O)CBr.
What is the InChIKey of 1-bromo-N-heptyl-N-(3-hydroxypropyl)methanesulfonamide?
The InChIKey is KFUGJGGUFFWHRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24BrNO3S/c1-2-3-4-5-6-8-13(9-7-10-14)17(15,16)11-12/h14H,2-11H2,1H3.
What are the key properties of 1-bromo-N-heptyl-N-(3-hydroxypropyl)methanesulfonamide?
1-bromo-N-heptyl-N-(3-hydroxypropyl)methanesulfonamide has a molecular weight of 330.29 g/mol, XLogP of 2.32, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-N-heptyl-N-(3-hydroxypropyl)methanesulfonamide is sourced from PubChem (CID 83084877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).