4-(2-bromoacetyl)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]benzamide

C17H17BrN2O4S — CID 163208037

IUPAC4-(2-bromoacetyl)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]benzamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2ccc(C(=O)CBr)cc2)nc1
InChIInChI=1S/C17H17BrN2O4S/c1-2-25(23,24)15-8-7-14(19-11-15)10-20-17(22)13-5-3-12(4-6-13)16(21)9-18/h3-8,11H,2,9-10H2,1H3,(H,20,22)
InChIKeyHPKDLFFSGGBINZ-UHFFFAOYSA-N
MW425.30 g/mol
LogP2.38
Rot. Bonds7

About 4-(2-bromoacetyl)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]benzamide

4-(2-bromoacetyl)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]benzamide (PubChem CID 163208037) has the molecular formula C17H17BrN2O4S and a molecular weight of 425.30 g/mol. Its IUPAC name is 4-(2-bromoacetyl)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]benzamide.

Molecular Properties

Compound Name4-(2-bromoacetyl)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]benzamide
PubChem CID163208037
Molecular FormulaC17H17BrN2O4S
Molecular Weight425.30 g/mol
Exact Mass424.01
IUPAC Name4-(2-bromoacetyl)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]benzamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2ccc(C(=O)CBr)cc2)nc1
InChIInChI=1S/C17H17BrN2O4S/c1-2-25(23,24)15-8-7-14(19-11-15)10-20-17(22)13-5-3-12(4-6-13)16(21)9-18/h3-8,11H,2,9-10H2,1H3,(H,20,22)
InChIKeyHPKDLFFSGGBINZ-UHFFFAOYSA-N
XLogP2.38
TPSA93.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.30
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-bromoacetyl)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]benzamide?
The IUPAC name of 4-(2-bromoacetyl)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]benzamide (CID 163208037) is 4-(2-bromoacetyl)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]benzamide.
What is the SMILES notation for 4-(2-bromoacetyl)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]benzamide?
The canonical SMILES for 4-(2-bromoacetyl)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]benzamide is CCS(=O)(=O)c1ccc(CNC(=O)c2ccc(C(=O)CBr)cc2)nc1.
What is the InChIKey of 4-(2-bromoacetyl)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]benzamide?
The InChIKey is HPKDLFFSGGBINZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O4S/c1-2-25(23,24)15-8-7-14(19-11-15)10-20-17(22)13-5-3-12(4-6-13)16(21)9-18/h3-8,11H,2,9-10H2,1H3,(H,20,22).
What are the key properties of 4-(2-bromoacetyl)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]benzamide?
4-(2-bromoacetyl)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]benzamide has a molecular weight of 425.30 g/mol, XLogP of 2.38, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromoacetyl)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]benzamide is sourced from PubChem (CID 163208037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).