4-bromo-N-methyl-N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzenesulfonamide

C18H21BrN4O3S — CID 2977891

IUPAC4-bromo-N-methyl-N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzenesulfonamide
SMILESCN(CC(=O)N1CCN(c2ccccn2)CC1)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C18H21BrN4O3S/c1-21(27(25,26)16-7-5-15(19)6-8-16)14-18(24)23-12-10-22(11-13-23)17-4-2-3-9-20-17/h2-9H,10-14H2,1H3
InChIKeyPWYVBWJRCHOTRC-UHFFFAOYSA-N
MW453.36 g/mol
LogP1.81
Rot. Bonds5

About 4-bromo-N-methyl-N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzenesulfonamide

4-bromo-N-methyl-N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzenesulfonamide (PubChem CID 2977891) has the molecular formula C18H21BrN4O3S and a molecular weight of 453.36 g/mol. Its IUPAC name is 4-bromo-N-methyl-N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-methyl-N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzenesulfonamide
PubChem CID2977891
Molecular FormulaC18H21BrN4O3S
Molecular Weight453.36 g/mol
Exact Mass452.05
IUPAC Name4-bromo-N-methyl-N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzenesulfonamide
SMILESCN(CC(=O)N1CCN(c2ccccn2)CC1)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C18H21BrN4O3S/c1-21(27(25,26)16-7-5-15(19)6-8-16)14-18(24)23-12-10-22(11-13-23)17-4-2-3-9-20-17/h2-9H,10-14H2,1H3
InChIKeyPWYVBWJRCHOTRC-UHFFFAOYSA-N
XLogP1.81
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.36
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N,4-dimethyl-N-(2-oxo-2-(4-(pyridin-2-yl)piperazin-1-yl)ethyl)benzenesulfonamide
CID 2953239
2-(4-pyridin-2-ylpiperazin-1-yl)-N-(4-sulfamoylphenyl)acetamide
CID 20970546
[4-(4-Bromo-benzenesulfonyl)-piperazin-1-yl]-[1-(2-methyl-pyrimidin-4-yl)-piperidin-4-yl]-methanone
CID 9870902
4-{4-[4-(4-Bromobenzenesulfonyl)piperazine-1-carbonyl]piperidin-1-yl}pyrimidine
CID 10577130
N~2~-[(4-bromophenyl)sulfonyl]-N~2~-methyl-N~1~-(6-methyl-2-pyridinyl)glycinamide
CID 2233591
N-methyl-N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 2964893
1-[4-(5-Piperidin-1-ylsulfonyl-2-pyridinyl)piperazin-1-yl]ethanone
CID 3000054
4-chloro-N-methyl-N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 3164412
2-amino-5-bromo-N-{3-oxo-3-[4-(2-pyridyl)piperazino]propyl}-3-pyridinesulfonamide
CID 4086582
6-[4-(benzenesulfonyl)piperazin-1-yl]-N,N-diethylpyridine-3-sulfonamide
CID 4838799
2-(4-pyridin-2-ylpiperazin-1-yl)-N-[(4-sulfamoylphenyl)methyl]acetamide
CID 162675562
1-(4-{[4-(2-Pyridinyl)-1-piperazinyl]sulfonyl}phenyl)-2-pyrrolidinone
CID 1520373

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-methyl-N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzenesulfonamide?
The IUPAC name of 4-bromo-N-methyl-N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzenesulfonamide (CID 2977891) is 4-bromo-N-methyl-N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-methyl-N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzenesulfonamide?
The canonical SMILES for 4-bromo-N-methyl-N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzenesulfonamide is CN(CC(=O)N1CCN(c2ccccn2)CC1)S(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-methyl-N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzenesulfonamide?
The InChIKey is PWYVBWJRCHOTRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN4O3S/c1-21(27(25,26)16-7-5-15(19)6-8-16)14-18(24)23-12-10-22(11-13-23)17-4-2-3-9-20-17/h2-9H,10-14H2,1H3.
What are the key properties of 4-bromo-N-methyl-N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzenesulfonamide?
4-bromo-N-methyl-N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzenesulfonamide has a molecular weight of 453.36 g/mol, XLogP of 1.81, 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-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 2977891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).