5-bromo-2-chloro-N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]benzamide

C18H19BrClN3O3S — CID 1254546

IUPAC5-bromo-2-chloro-N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]benzamide
SMILESCS(=O)(=O)N1CCN(c2ccccc2NC(=O)c2cc(Br)ccc2Cl)CC1
InChIInChI=1S/C18H19BrClN3O3S/c1-27(25,26)23-10-8-22(9-11-23)17-5-3-2-4-16(17)21-18(24)14-12-13(19)6-7-15(14)20/h2-7,12H,8-11H2,1H3,(H,21,24)
InChIKeyVMOAWMIKJMUIGN-UHFFFAOYSA-N
MW472.79 g/mol
LogP3.44
Rot. Bonds4

About 5-bromo-2-chloro-N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]benzamide

5-bromo-2-chloro-N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]benzamide (PubChem CID 1254546) has the molecular formula C18H19BrClN3O3S and a molecular weight of 472.79 g/mol. Its IUPAC name is 5-bromo-2-chloro-N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]benzamide.

Molecular Properties

Compound Name5-bromo-2-chloro-N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]benzamide
PubChem CID1254546
Molecular FormulaC18H19BrClN3O3S
Molecular Weight472.79 g/mol
Exact Mass471.00
IUPAC Name5-bromo-2-chloro-N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]benzamide
SMILESCS(=O)(=O)N1CCN(c2ccccc2NC(=O)c2cc(Br)ccc2Cl)CC1
InChIInChI=1S/C18H19BrClN3O3S/c1-27(25,26)23-10-8-22(9-11-23)17-5-3-2-4-16(17)21-18(24)14-12-13(19)6-7-15(14)20/h2-7,12H,8-11H2,1H3,(H,21,24)
InChIKeyVMOAWMIKJMUIGN-UHFFFAOYSA-N
XLogP3.44
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.79
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-chloro-N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]benzamide?
The IUPAC name of 5-bromo-2-chloro-N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]benzamide (CID 1254546) is 5-bromo-2-chloro-N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]benzamide.
What is the SMILES notation for 5-bromo-2-chloro-N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]benzamide?
The canonical SMILES for 5-bromo-2-chloro-N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]benzamide is CS(=O)(=O)N1CCN(c2ccccc2NC(=O)c2cc(Br)ccc2Cl)CC1.
What is the InChIKey of 5-bromo-2-chloro-N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]benzamide?
The InChIKey is VMOAWMIKJMUIGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrClN3O3S/c1-27(25,26)23-10-8-22(9-11-23)17-5-3-2-4-16(17)21-18(24)14-12-13(19)6-7-15(14)20/h2-7,12H,8-11H2,1H3,(H,21,24).
What are the key properties of 5-bromo-2-chloro-N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]benzamide?
5-bromo-2-chloro-N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]benzamide has a molecular weight of 472.79 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-chloro-N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]benzamide is sourced from PubChem (CID 1254546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).