5-bromo-2-ethoxy-N-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]benzenesulfonamide

C18H23BrN4O3S — CID 122318717

IUPAC5-bromo-2-ethoxy-N-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]benzenesulfonamide
SMILESCCOc1ccc(Br)cc1S(=O)(=O)NCc1nccc(N2CCCCC2)n1
InChIInChI=1S/C18H23BrN4O3S/c1-2-26-15-7-6-14(19)12-16(15)27(24,25)21-13-17-20-9-8-18(22-17)23-10-4-3-5-11-23/h6-9,12,21H,2-5,10-11,13H2,1H3
InChIKeyLZXOEIZMFKXKLF-UHFFFAOYSA-N
MW455.38 g/mol
LogP3.11
Rot. Bonds7

About 5-bromo-2-ethoxy-N-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]benzenesulfonamide

5-bromo-2-ethoxy-N-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]benzenesulfonamide (PubChem CID 122318717) has the molecular formula C18H23BrN4O3S and a molecular weight of 455.38 g/mol. Its IUPAC name is 5-bromo-2-ethoxy-N-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name5-bromo-2-ethoxy-N-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]benzenesulfonamide
PubChem CID122318717
Molecular FormulaC18H23BrN4O3S
Molecular Weight455.38 g/mol
Exact Mass454.07
IUPAC Name5-bromo-2-ethoxy-N-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]benzenesulfonamide
SMILESCCOc1ccc(Br)cc1S(=O)(=O)NCc1nccc(N2CCCCC2)n1
InChIInChI=1S/C18H23BrN4O3S/c1-2-26-15-7-6-14(19)12-16(15)27(24,25)21-13-17-20-9-8-18(22-17)23-10-4-3-5-11-23/h6-9,12,21H,2-5,10-11,13H2,1H3
InChIKeyLZXOEIZMFKXKLF-UHFFFAOYSA-N
XLogP3.11
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.38
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-fluoro-2-methoxy-N-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]benzenesulfonamide
CID 122318624
5-bromo-2-ethoxy-N-[2-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
CID 122326681
2,4,5-trimethyl-N-[(4-pyrrolidin-1-ylpyrimidin-2-yl)methyl]benzenesulfonamide
CID 91966578
4-[4-(5-bromo-2-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-pyrrolidin-1-ylpyrimidine
CID 122343998
2,4,6-trimethyl-N-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]benzenesulfonamide
CID 91966700
4-methoxy-2,5-dimethyl-N-[(4-pyrrolidin-1-ylpyrimidin-2-yl)methyl]benzenesulfonamide
CID 91966585
N-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]benzenesulfonamide
CID 72718077
3-chloro-4-methoxy-N-[(4-pyrrolidin-1-ylpyrimidin-2-yl)methyl]benzenesulfonamide
CID 91966599
5-bromo-2-ethoxy-N-(isoquinolin-1-ylmethyl)benzenesulfonamide
CID 17440973
5-bromo-2-ethoxy-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 40665032
4-ethoxy-N-[(4-morpholin-4-ylpyrimidin-2-yl)methyl]benzenesulfonamide
CID 91966800
3-acetyl-N-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]benzenesulfonamide
CID 122318630

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-ethoxy-N-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]benzenesulfonamide?
The IUPAC name of 5-bromo-2-ethoxy-N-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]benzenesulfonamide (CID 122318717) is 5-bromo-2-ethoxy-N-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 5-bromo-2-ethoxy-N-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]benzenesulfonamide?
The canonical SMILES for 5-bromo-2-ethoxy-N-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]benzenesulfonamide is CCOc1ccc(Br)cc1S(=O)(=O)NCc1nccc(N2CCCCC2)n1.
What is the InChIKey of 5-bromo-2-ethoxy-N-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]benzenesulfonamide?
The InChIKey is LZXOEIZMFKXKLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrN4O3S/c1-2-26-15-7-6-14(19)12-16(15)27(24,25)21-13-17-20-9-8-18(22-17)23-10-4-3-5-11-23/h6-9,12,21H,2-5,10-11,13H2,1H3.
What are the key properties of 5-bromo-2-ethoxy-N-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]benzenesulfonamide?
5-bromo-2-ethoxy-N-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]benzenesulfonamide has a molecular weight of 455.38 g/mol, XLogP of 3.11, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-ethoxy-N-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 122318717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).