N-(4-bromophenyl)-4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide

C19H22BrN3O3S — CID 43919548

IUPACN-(4-bromophenyl)-4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide
SMILESCS(=O)(=O)N1CCN(Cc2ccc(C(=O)Nc3ccc(Br)cc3)cc2)CC1
InChIInChI=1S/C19H22BrN3O3S/c1-27(25,26)23-12-10-22(11-13-23)14-15-2-4-16(5-3-15)19(24)21-18-8-6-17(20)7-9-18/h2-9H,10-14H2,1H3,(H,21,24)
InChIKeyCUFLXYOXTDGCJG-UHFFFAOYSA-N
MW452.37 g/mol
LogP2.78
Rot. Bonds5

About N-(4-bromophenyl)-4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide

N-(4-bromophenyl)-4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide (PubChem CID 43919548) has the molecular formula C19H22BrN3O3S and a molecular weight of 452.37 g/mol. Its IUPAC name is N-(4-bromophenyl)-4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide
PubChem CID43919548
Molecular FormulaC19H22BrN3O3S
Molecular Weight452.37 g/mol
Exact Mass451.06
IUPAC NameN-(4-bromophenyl)-4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide
SMILESCS(=O)(=O)N1CCN(Cc2ccc(C(=O)Nc3ccc(Br)cc3)cc2)CC1
InChIInChI=1S/C19H22BrN3O3S/c1-27(25,26)23-12-10-22(11-13-23)14-15-2-4-16(5-3-15)19(24)21-18-8-6-17(20)7-9-18/h2-9H,10-14H2,1H3,(H,21,24)
InChIKeyCUFLXYOXTDGCJG-UHFFFAOYSA-N
XLogP2.78
TPSA69.72 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 ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-chlorophenyl)-4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide
CID 43919467
4-[(4-methylsulfonylpiperazin-1-yl)methyl]-N-(4-propan-2-yloxyphenyl)benzamide
CID 38097965
N-(3-methylphenyl)-4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide
CID 43919041
1-[(4-bromophenyl)methyl]-4-methylsulfonylpiperazine;oxalic acid
CID 17366075
4-[(4-methylsulfonylpiperazin-1-yl)methyl]-N-naphthalen-2-ylbenzamide
CID 43919630
4-(2-chlorophenyl)-N-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]benzamide
CID 141171867
4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzohydrazide
CID 63572108
butyl 4-[[4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzoyl]amino]benzoate
CID 38101943
N-(4-bromophenyl)-4-[(4-methylpiperidin-1-yl)methyl]benzamide
CID 43919557
N-(3-chloro-4-methoxyphenyl)-4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide
CID 43922033
N-ethyl-4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide
CID 43918377
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide
CID 43922194

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide?
The IUPAC name of N-(4-bromophenyl)-4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide (CID 43919548) is N-(4-bromophenyl)-4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide.
What is the SMILES notation for N-(4-bromophenyl)-4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide?
The canonical SMILES for N-(4-bromophenyl)-4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide is CS(=O)(=O)N1CCN(Cc2ccc(C(=O)Nc3ccc(Br)cc3)cc2)CC1.
What is the InChIKey of N-(4-bromophenyl)-4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide?
The InChIKey is CUFLXYOXTDGCJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrN3O3S/c1-27(25,26)23-12-10-22(11-13-23)14-15-2-4-16(5-3-15)19(24)21-18-8-6-17(20)7-9-18/h2-9H,10-14H2,1H3,(H,21,24).
What are the key properties of N-(4-bromophenyl)-4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide?
N-(4-bromophenyl)-4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide has a molecular weight of 452.37 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide is sourced from PubChem (CID 43919548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).