1-bromo-N-(3-phenylmethoxypropyl)methanesulfonamide

C11H16BrNO3S — CID 83085395

IUPAC1-bromo-N-(3-phenylmethoxypropyl)methanesulfonamide
SMILESO=S(=O)(CBr)NCCCOCc1ccccc1
InChIInChI=1S/C11H16BrNO3S/c12-10-17(14,15)13-7-4-8-16-9-11-5-2-1-3-6-11/h1-3,5-6,13H,4,7-10H2
InChIKeyXKVSDALAHJCOHI-UHFFFAOYSA-N
MW322.22 g/mol
LogP1.87
Rot. Bonds8

About 1-bromo-N-(3-phenylmethoxypropyl)methanesulfonamide

1-bromo-N-(3-phenylmethoxypropyl)methanesulfonamide (PubChem CID 83085395) has the molecular formula C11H16BrNO3S and a molecular weight of 322.22 g/mol. Its IUPAC name is 1-bromo-N-(3-phenylmethoxypropyl)methanesulfonamide.

Molecular Properties

Compound Name1-bromo-N-(3-phenylmethoxypropyl)methanesulfonamide
PubChem CID83085395
Molecular FormulaC11H16BrNO3S
Molecular Weight322.22 g/mol
Exact Mass321.00
IUPAC Name1-bromo-N-(3-phenylmethoxypropyl)methanesulfonamide
SMILESO=S(=O)(CBr)NCCCOCc1ccccc1
InChIInChI=1S/C11H16BrNO3S/c12-10-17(14,15)13-7-4-8-16-9-11-5-2-1-3-6-11/h1-3,5-6,13H,4,7-10H2
InChIKeyXKVSDALAHJCOHI-UHFFFAOYSA-N
XLogP1.87
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.22
LogP ≤ 51.87
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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Related Compounds

1-phenyl-N-(2-phenylmethoxyethyl)methanesulfonamide
CID 3764868
2-chloro-N-(2-phenylmethoxyethyl)ethanesulfonamide
CID 131007900
N-hydroxy-2-methyl-2-(3-phenylmethoxypropylsulfamoyl)propanamide
CID 18723044
N-(3-octoxypropyl)-1-phenylmethanesulfonamide
CID 19014106
N-(3-bromopropyl)-1-phenylmethanesulfonamide
CID 43133750
5-bromopentoxymethylbenzene;1,5-dibromopentane
CID 161240377
15-bromopentadecoxymethylbenzene
CID 11338468
4-phenylmethoxybutane-1-sulfonate
CID 59763065
3-bromo-N-(2-phenylmethoxyethyl)propan-1-amine
CID 130537244
N-(3-phenylmethoxypropyl)benzamide
CID 60701514
butoxymethylbenzene;ethane
CID 145341806
2,6-difluoro-3-(3-phenylmethoxypropylsulfamoyl)benzoic acid
CID 122198788

Frequently Asked Questions

What is the IUPAC name of 1-bromo-N-(3-phenylmethoxypropyl)methanesulfonamide?
The IUPAC name of 1-bromo-N-(3-phenylmethoxypropyl)methanesulfonamide (CID 83085395) is 1-bromo-N-(3-phenylmethoxypropyl)methanesulfonamide.
What is the SMILES notation for 1-bromo-N-(3-phenylmethoxypropyl)methanesulfonamide?
The canonical SMILES for 1-bromo-N-(3-phenylmethoxypropyl)methanesulfonamide is O=S(=O)(CBr)NCCCOCc1ccccc1.
What is the InChIKey of 1-bromo-N-(3-phenylmethoxypropyl)methanesulfonamide?
The InChIKey is XKVSDALAHJCOHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrNO3S/c12-10-17(14,15)13-7-4-8-16-9-11-5-2-1-3-6-11/h1-3,5-6,13H,4,7-10H2.
What are the key properties of 1-bromo-N-(3-phenylmethoxypropyl)methanesulfonamide?
1-bromo-N-(3-phenylmethoxypropyl)methanesulfonamide has a molecular weight of 322.22 g/mol, XLogP of 1.87, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-N-(3-phenylmethoxypropyl)methanesulfonamide is sourced from PubChem (CID 83085395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).