3-bromo-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]benzamide

C18H20BrN3O3S — CID 1421697

IUPAC3-bromo-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]benzamide
SMILESCS(=O)(=O)N1CCN(c2ccc(NC(=O)c3cccc(Br)c3)cc2)CC1
InChIInChI=1S/C18H20BrN3O3S/c1-26(24,25)22-11-9-21(10-12-22)17-7-5-16(6-8-17)20-18(23)14-3-2-4-15(19)13-14/h2-8,13H,9-12H2,1H3,(H,20,23)
InChIKeyUGTNTDUCGWMEMP-UHFFFAOYSA-N
MW438.35 g/mol
LogP2.78
Rot. Bonds4

About 3-bromo-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]benzamide

3-bromo-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]benzamide (PubChem CID 1421697) has the molecular formula C18H20BrN3O3S and a molecular weight of 438.35 g/mol. Its IUPAC name is 3-bromo-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]benzamide
PubChem CID1421697
Molecular FormulaC18H20BrN3O3S
Molecular Weight438.35 g/mol
Exact Mass437.04
IUPAC Name3-bromo-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]benzamide
SMILESCS(=O)(=O)N1CCN(c2ccc(NC(=O)c3cccc(Br)c3)cc2)CC1
InChIInChI=1S/C18H20BrN3O3S/c1-26(24,25)22-11-9-21(10-12-22)17-7-5-16(6-8-17)20-18(23)14-3-2-4-15(19)13-14/h2-8,13H,9-12H2,1H3,(H,20,23)
InChIKeyUGTNTDUCGWMEMP-UHFFFAOYSA-N
XLogP2.78
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.35
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

3-bromo-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]benzamide
CID 2215467
N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-4-phenylbenzamide
CID 1087164
3,4-dimethoxy-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]benzamide
CID 2238784
3-bromo-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 16930045
5-bromo-2-methoxy-3-methyl-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]benzamide
CID 1299265
N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]naphthalene-1-carboxamide
CID 1048483
2-fluoro-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]benzamide
CID 1087170
2-chloro-4-methyl-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]benzamide
CID 1396003
3-bromo-N-[4-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]phenyl]benzamide
CID 42663751
N-hydroxy-4-(4-methylsulfonylpiperazin-1-yl)benzamide
CID 11231850
5-chloro-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]naphthalene-1-carboxamide
CID 3266339
3-bromo-N-(3-morpholin-4-ylphenyl)benzamide
CID 110362330

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]benzamide?
The IUPAC name of 3-bromo-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]benzamide (CID 1421697) is 3-bromo-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]benzamide.
What is the SMILES notation for 3-bromo-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]benzamide?
The canonical SMILES for 3-bromo-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]benzamide is CS(=O)(=O)N1CCN(c2ccc(NC(=O)c3cccc(Br)c3)cc2)CC1.
What is the InChIKey of 3-bromo-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]benzamide?
The InChIKey is UGTNTDUCGWMEMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrN3O3S/c1-26(24,25)22-11-9-21(10-12-22)17-7-5-16(6-8-17)20-18(23)14-3-2-4-15(19)13-14/h2-8,13H,9-12H2,1H3,(H,20,23).
What are the key properties of 3-bromo-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]benzamide?
3-bromo-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]benzamide has a molecular weight of 438.35 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]benzamide is sourced from PubChem (CID 1421697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).