4-bromo-N-methyl-N-[2-oxo-2-(2-propan-2-ylimino-1-pyridinyl)ethyl]benzenesulfonamide

C17H20BrN3O3S — CID 43078091

IUPAC4-bromo-N-methyl-N-[2-oxo-2-(2-propan-2-ylimino-1-pyridinyl)ethyl]benzenesulfonamide
SMILESCC(C)/N=c1\ccccn1C(=O)CN(C)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C17H20BrN3O3S/c1-13(2)19-16-6-4-5-11-21(16)17(22)12-20(3)25(23,24)15-9-7-14(18)8-10-15/h4-11,13H,12H2,1-3H3/b19-16+
InChIKeyDSRBZHOYEXCSAF-KNTRCKAVSA-N
MW426.34 g/mol
LogP2.52
Rot. Bonds5

About 4-bromo-N-methyl-N-[2-oxo-2-(2-propan-2-ylimino-1-pyridinyl)ethyl]benzenesulfonamide

4-bromo-N-methyl-N-[2-oxo-2-(2-propan-2-ylimino-1-pyridinyl)ethyl]benzenesulfonamide (PubChem CID 43078091) has the molecular formula C17H20BrN3O3S and a molecular weight of 426.34 g/mol. Its IUPAC name is 4-bromo-N-methyl-N-[2-oxo-2-(2-propan-2-ylimino-1-pyridinyl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-methyl-N-[2-oxo-2-(2-propan-2-ylimino-1-pyridinyl)ethyl]benzenesulfonamide
PubChem CID43078091
Molecular FormulaC17H20BrN3O3S
Molecular Weight426.34 g/mol
Exact Mass425.04
IUPAC Name4-bromo-N-methyl-N-[2-oxo-2-(2-propan-2-ylimino-1-pyridinyl)ethyl]benzenesulfonamide
SMILESCC(C)/N=c1\ccccn1C(=O)CN(C)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C17H20BrN3O3S/c1-13(2)19-16-6-4-5-11-21(16)17(22)12-20(3)25(23,24)15-9-7-14(18)8-10-15/h4-11,13H,12H2,1-3H3/b19-16+
InChIKeyDSRBZHOYEXCSAF-KNTRCKAVSA-N
XLogP2.52
TPSA71.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.34
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-methyl-N-[2-oxo-2-(2-propan-2-ylimino-1-pyridinyl)ethyl]benzenesulfonamide?
The IUPAC name of 4-bromo-N-methyl-N-[2-oxo-2-(2-propan-2-ylimino-1-pyridinyl)ethyl]benzenesulfonamide (CID 43078091) is 4-bromo-N-methyl-N-[2-oxo-2-(2-propan-2-ylimino-1-pyridinyl)ethyl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-methyl-N-[2-oxo-2-(2-propan-2-ylimino-1-pyridinyl)ethyl]benzenesulfonamide?
The canonical SMILES for 4-bromo-N-methyl-N-[2-oxo-2-(2-propan-2-ylimino-1-pyridinyl)ethyl]benzenesulfonamide is CC(C)/N=c1\ccccn1C(=O)CN(C)S(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-methyl-N-[2-oxo-2-(2-propan-2-ylimino-1-pyridinyl)ethyl]benzenesulfonamide?
The InChIKey is DSRBZHOYEXCSAF-KNTRCKAVSA-N. The full InChI is InChI=1S/C17H20BrN3O3S/c1-13(2)19-16-6-4-5-11-21(16)17(22)12-20(3)25(23,24)15-9-7-14(18)8-10-15/h4-11,13H,12H2,1-3H3/b19-16+.
What are the key properties of 4-bromo-N-methyl-N-[2-oxo-2-(2-propan-2-ylimino-1-pyridinyl)ethyl]benzenesulfonamide?
4-bromo-N-methyl-N-[2-oxo-2-(2-propan-2-ylimino-1-pyridinyl)ethyl]benzenesulfonamide has a molecular weight of 426.34 g/mol, XLogP of 2.52, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-methyl-N-[2-oxo-2-(2-propan-2-ylimino-1-pyridinyl)ethyl]benzenesulfonamide is sourced from PubChem (CID 43078091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).