N-[4-(bromomethyl)oxan-4-yl]-3-methylsulfonylbenzamide

C14H18BrNO4S — CID 106300829

IUPACN-[4-(bromomethyl)oxan-4-yl]-3-methylsulfonylbenzamide
SMILESCS(=O)(=O)c1cccc(C(=O)NC2(CBr)CCOCC2)c1
InChIInChI=1S/C14H18BrNO4S/c1-21(18,19)12-4-2-3-11(9-12)13(17)16-14(10-15)5-7-20-8-6-14/h2-4,9H,5-8,10H2,1H3,(H,16,17)
InChIKeyFIJDRBYNVZBMSO-UHFFFAOYSA-N
MW376.27 g/mol
LogP1.76
Rot. Bonds4

About N-[4-(bromomethyl)oxan-4-yl]-3-methylsulfonylbenzamide

N-[4-(bromomethyl)oxan-4-yl]-3-methylsulfonylbenzamide (PubChem CID 106300829) has the molecular formula C14H18BrNO4S and a molecular weight of 376.27 g/mol. Its IUPAC name is N-[4-(bromomethyl)oxan-4-yl]-3-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-[4-(bromomethyl)oxan-4-yl]-3-methylsulfonylbenzamide
PubChem CID106300829
Molecular FormulaC14H18BrNO4S
Molecular Weight376.27 g/mol
Exact Mass375.01
IUPAC NameN-[4-(bromomethyl)oxan-4-yl]-3-methylsulfonylbenzamide
SMILESCS(=O)(=O)c1cccc(C(=O)NC2(CBr)CCOCC2)c1
InChIInChI=1S/C14H18BrNO4S/c1-21(18,19)12-4-2-3-11(9-12)13(17)16-14(10-15)5-7-20-8-6-14/h2-4,9H,5-8,10H2,1H3,(H,16,17)
InChIKeyFIJDRBYNVZBMSO-UHFFFAOYSA-N
XLogP1.76
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.27
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(bromomethyl)oxan-4-yl]-3-hydroxybenzamide
CID 106304718
N-[1-(aminomethyl)cyclopentyl]-3-methylsulfonylbenzamide
CID 63753605
N-[1-(chloromethyl)cyclopentyl]-3-methylsulfonylbenzamide
CID 114300601
3-[(3-methylsulfonylbenzoyl)amino]oxolane-3-carboxylic acid
CID 64888224
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-3-methylsulfonylbenzamide
CID 55889890
N-[4-(bromomethyl)oxan-4-yl]-4-tert-butylbenzamide
CID 106301059
4-bromo-N-[4-(bromomethyl)oxan-4-yl]-3-hydroxybenzamide
CID 114171064
2-bromo-N-[4-(bromomethyl)oxan-4-yl]benzamide
CID 106304763
2-[4-[(4-methylsulfonylbenzoyl)amino]oxan-4-yl]acetic acid
CID 119214917
N-bromo-3-methylsulfonylbenzamide
CID 174925666
N-[4-(bromomethyl)oxan-4-yl]-4-chlorobenzamide
CID 106300976
N-(2-methyl-2-morpholin-4-ylpropyl)-3-methylsulfonylbenzamide
CID 51163346

Frequently Asked Questions

What is the IUPAC name of N-[4-(bromomethyl)oxan-4-yl]-3-methylsulfonylbenzamide?
The IUPAC name of N-[4-(bromomethyl)oxan-4-yl]-3-methylsulfonylbenzamide (CID 106300829) is N-[4-(bromomethyl)oxan-4-yl]-3-methylsulfonylbenzamide.
What is the SMILES notation for N-[4-(bromomethyl)oxan-4-yl]-3-methylsulfonylbenzamide?
The canonical SMILES for N-[4-(bromomethyl)oxan-4-yl]-3-methylsulfonylbenzamide is CS(=O)(=O)c1cccc(C(=O)NC2(CBr)CCOCC2)c1.
What is the InChIKey of N-[4-(bromomethyl)oxan-4-yl]-3-methylsulfonylbenzamide?
The InChIKey is FIJDRBYNVZBMSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO4S/c1-21(18,19)12-4-2-3-11(9-12)13(17)16-14(10-15)5-7-20-8-6-14/h2-4,9H,5-8,10H2,1H3,(H,16,17).
What are the key properties of N-[4-(bromomethyl)oxan-4-yl]-3-methylsulfonylbenzamide?
N-[4-(bromomethyl)oxan-4-yl]-3-methylsulfonylbenzamide has a molecular weight of 376.27 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(bromomethyl)oxan-4-yl]-3-methylsulfonylbenzamide is sourced from PubChem (CID 106300829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).