N-[(4-bromophenyl)methyl]-N-methyl-4-methylsulfonylbenzamide

C16H16BrNO3S — CID 9416389

IUPACN-[(4-bromophenyl)methyl]-N-methyl-4-methylsulfonylbenzamide
SMILESCN(Cc1ccc(Br)cc1)C(=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C16H16BrNO3S/c1-18(11-12-3-7-14(17)8-4-12)16(19)13-5-9-15(10-6-13)22(2,20)21/h3-10H,11H2,1-2H3
InChIKeyIESPUEKWDFBPGR-UHFFFAOYSA-N
MW382.28 g/mol
LogP3.12
Rot. Bonds4

About N-[(4-bromophenyl)methyl]-N-methyl-4-methylsulfonylbenzamide

N-[(4-bromophenyl)methyl]-N-methyl-4-methylsulfonylbenzamide (PubChem CID 9416389) has the molecular formula C16H16BrNO3S and a molecular weight of 382.28 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-N-methyl-4-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-[(4-bromophenyl)methyl]-N-methyl-4-methylsulfonylbenzamide
PubChem CID9416389
Molecular FormulaC16H16BrNO3S
Molecular Weight382.28 g/mol
Exact Mass381.00
IUPAC NameN-[(4-bromophenyl)methyl]-N-methyl-4-methylsulfonylbenzamide
SMILESCN(Cc1ccc(Br)cc1)C(=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C16H16BrNO3S/c1-18(11-12-3-7-14(17)8-4-12)16(19)13-5-9-15(10-6-13)22(2,20)21/h3-10H,11H2,1-2H3
InChIKeyIESPUEKWDFBPGR-UHFFFAOYSA-N
XLogP3.12
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.28
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-N-[(4-ethylphenyl)methyl]-N-methylbenzamide
CID 60630849
N-benzyl-4-bromo-N-methylbenzamide
CID 751372
N-[(4-bromophenyl)methyl]-4-(2-cyanoethylsulfamoyl)-N-methylbenzamide
CID 32758145
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-4-methylsulfonylbenzamide
CID 34763907
N-[(4-bromophenyl)methyl]-3,4-dichloro-N-methylbenzamide
CID 60628401
3-bromo-N-[(4-bromophenyl)methyl]-N-methylbenzamide
CID 31145203
N-methyl-N-(2-methylpropyl)-4-methylsulfonylbenzamide
CID 134058555
4-bromo-N-methyl-N-(2-methylsulfonylethyl)benzamide
CID 78924767
N-methyl-N-[(5-methylfuran-2-yl)methyl]-4-methylsulfonylbenzamide
CID 2461260
N-[(4-chlorophenyl)methyl]-N-methyl-4-(methylsulfonylmethyl)benzamide
CID 31987355
N-[(4-bromophenyl)methyl]-N-methyl-1-(4-methylsulfonylphenyl)ethanamine
CID 46551617
5-bromo-N-[(4-bromophenyl)methyl]-N-methylthiophene-3-carboxamide
CID 60735624

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methyl]-N-methyl-4-methylsulfonylbenzamide?
The IUPAC name of N-[(4-bromophenyl)methyl]-N-methyl-4-methylsulfonylbenzamide (CID 9416389) is N-[(4-bromophenyl)methyl]-N-methyl-4-methylsulfonylbenzamide.
What is the SMILES notation for N-[(4-bromophenyl)methyl]-N-methyl-4-methylsulfonylbenzamide?
The canonical SMILES for N-[(4-bromophenyl)methyl]-N-methyl-4-methylsulfonylbenzamide is CN(Cc1ccc(Br)cc1)C(=O)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of N-[(4-bromophenyl)methyl]-N-methyl-4-methylsulfonylbenzamide?
The InChIKey is IESPUEKWDFBPGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO3S/c1-18(11-12-3-7-14(17)8-4-12)16(19)13-5-9-15(10-6-13)22(2,20)21/h3-10H,11H2,1-2H3.
What are the key properties of N-[(4-bromophenyl)methyl]-N-methyl-4-methylsulfonylbenzamide?
N-[(4-bromophenyl)methyl]-N-methyl-4-methylsulfonylbenzamide has a molecular weight of 382.28 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)methyl]-N-methyl-4-methylsulfonylbenzamide is sourced from PubChem (CID 9416389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).