N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-3-methylsulfonylbenzamide

C20H22BrNO4S — CID 55889890

IUPACN-[[4-(3-bromophenyl)oxan-4-yl]methyl]-3-methylsulfonylbenzamide
SMILESCS(=O)(=O)c1cccc(C(=O)NCC2(c3cccc(Br)c3)CCOCC2)c1
InChIInChI=1S/C20H22BrNO4S/c1-27(24,25)18-7-2-4-15(12-18)19(23)22-14-20(8-10-26-11-9-20)16-5-3-6-17(21)13-16/h2-7,12-13H,8-11,14H2,1H3,(H,22,23)
InChIKeyXTFHHYWHOWIXJG-UHFFFAOYSA-N
MW452.37 g/mol
LogP3.33
Rot. Bonds5

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

N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-3-methylsulfonylbenzamide (PubChem CID 55889890) has the molecular formula C20H22BrNO4S and a molecular weight of 452.37 g/mol. Its IUPAC name is N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-3-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-[[4-(3-bromophenyl)oxan-4-yl]methyl]-3-methylsulfonylbenzamide
PubChem CID55889890
Molecular FormulaC20H22BrNO4S
Molecular Weight452.37 g/mol
Exact Mass451.05
IUPAC NameN-[[4-(3-bromophenyl)oxan-4-yl]methyl]-3-methylsulfonylbenzamide
SMILESCS(=O)(=O)c1cccc(C(=O)NCC2(c3cccc(Br)c3)CCOCC2)c1
InChIInChI=1S/C20H22BrNO4S/c1-27(24,25)18-7-2-4-15(12-18)19(23)22-14-20(8-10-26-11-9-20)16-5-3-6-17(21)13-16/h2-7,12-13H,8-11,14H2,1H3,(H,22,23)
InChIKeyXTFHHYWHOWIXJG-UHFFFAOYSA-N
XLogP3.33
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.37
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-3-methylsulfonylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[1-(3-bromophenyl)cyclobutyl]methyl]-3-morpholin-4-ylsulfonylbenzamide
CID 60551800
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-3,4-diethoxybenzamide
CID 60524869
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-4-(carbamoylamino)benzamide
CID 60524682
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-5-methylthiophene-2-carboxamide
CID 55865433
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-3-methyl-1,2-oxazole-5-carboxamide
CID 51120737
(2R)-2-amino-N-[[4-(3-bromophenyl)oxan-4-yl]methyl]propanamide
CID 119297793
N-[4-(bromomethyl)oxan-4-yl]-3-methylsulfonylbenzamide
CID 106300829
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-3-(pyridin-3-ylmethoxy)benzamide
CID 55888749
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-2-butyl-1,3-dioxoisoindole-5-carboxamide
CID 55863240
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-5-chloro-2-fluorobenzamide
CID 55865048
3-amino-N-[[1-(3-bromophenyl)cyclobutyl]methyl]benzamide
CID 119744824
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-2,4-dichloro-5-fluorobenzamide
CID 60524831

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-3-methylsulfonylbenzamide?
The IUPAC name of N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-3-methylsulfonylbenzamide (CID 55889890) is N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-3-methylsulfonylbenzamide.
What is the SMILES notation for N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-3-methylsulfonylbenzamide?
The canonical SMILES for N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-3-methylsulfonylbenzamide is CS(=O)(=O)c1cccc(C(=O)NCC2(c3cccc(Br)c3)CCOCC2)c1.
What is the InChIKey of N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-3-methylsulfonylbenzamide?
The InChIKey is XTFHHYWHOWIXJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrNO4S/c1-27(24,25)18-7-2-4-15(12-18)19(23)22-14-20(8-10-26-11-9-20)16-5-3-6-17(21)13-16/h2-7,12-13H,8-11,14H2,1H3,(H,22,23).
What are the key properties of N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-3-methylsulfonylbenzamide?
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-3-methylsulfonylbenzamide has a molecular weight of 452.37 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-3-methylsulfonylbenzamide is sourced from PubChem (CID 55889890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).