2-bromo-N-[2-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide

C18H24BrN5O2S — CID 122326649

IUPAC2-bromo-N-[2-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
SMILESCc1nc(NCCNS(=O)(=O)c2ccccc2Br)cc(N2CCCCC2)n1
InChIInChI=1S/C18H24BrN5O2S/c1-14-22-17(13-18(23-14)24-11-5-2-6-12-24)20-9-10-21-27(25,26)16-8-4-3-7-15(16)19/h3-4,7-8,13,21H,2,5-6,9-12H2,1H3,(H,20,22,23)
InChIKeyJABUWRRUVKQGKF-UHFFFAOYSA-N
MW454.39 g/mol
LogP2.93
Rot. Bonds7

About 2-bromo-N-[2-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide

2-bromo-N-[2-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide (PubChem CID 122326649) has the molecular formula C18H24BrN5O2S and a molecular weight of 454.39 g/mol. Its IUPAC name is 2-bromo-N-[2-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-N-[2-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
PubChem CID122326649
Molecular FormulaC18H24BrN5O2S
Molecular Weight454.39 g/mol
Exact Mass453.08
IUPAC Name2-bromo-N-[2-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
SMILESCc1nc(NCCNS(=O)(=O)c2ccccc2Br)cc(N2CCCCC2)n1
InChIInChI=1S/C18H24BrN5O2S/c1-14-22-17(13-18(23-14)24-11-5-2-6-12-24)20-9-10-21-27(25,26)16-8-4-3-7-15(16)19/h3-4,7-8,13,21H,2,5-6,9-12H2,1H3,(H,20,22,23)
InChIKeyJABUWRRUVKQGKF-UHFFFAOYSA-N
XLogP2.93
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.39
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-N-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
CID 122294053
N-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-2-(trifluoromethoxy)benzenesulfonamide
CID 122294028
2-bromo-N-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]benzenesulfonamide
CID 122293535
N-[2-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]ethyl]-4-phenoxybenzenesulfonamide
CID 122326376
5-bromo-2-ethoxy-N-[2-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
CID 122326681
N-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-4-phenoxybenzenesulfonamide
CID 121074870
2-fluoro-N-[2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
CID 50945553
2-bromo-N-[2-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]ethyl]benzenesulfonamide
CID 122321369
1-methyl-N-[2-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]ethyl]imidazole-4-sulfonamide
CID 122326618
1-ethyl-2-methyl-N-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]imidazole-4-sulfonamide
CID 122294040
N-(2-bromophenyl)-2-methyl-6-piperidin-1-ylpyrimidin-4-amine
CID 112868937
N-[2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]-1-phenylmethanesulfonamide
CID 50947326

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[2-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide?
The IUPAC name of 2-bromo-N-[2-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide (CID 122326649) is 2-bromo-N-[2-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide.
What is the SMILES notation for 2-bromo-N-[2-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide?
The canonical SMILES for 2-bromo-N-[2-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide is Cc1nc(NCCNS(=O)(=O)c2ccccc2Br)cc(N2CCCCC2)n1.
What is the InChIKey of 2-bromo-N-[2-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide?
The InChIKey is JABUWRRUVKQGKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BrN5O2S/c1-14-22-17(13-18(23-14)24-11-5-2-6-12-24)20-9-10-21-27(25,26)16-8-4-3-7-15(16)19/h3-4,7-8,13,21H,2,5-6,9-12H2,1H3,(H,20,22,23).
What are the key properties of 2-bromo-N-[2-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide?
2-bromo-N-[2-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide has a molecular weight of 454.39 g/mol, XLogP of 2.93, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[2-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide is sourced from PubChem (CID 122326649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).