2-bromo-N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-4-fluorobenzenesulfonamide

C20H25BrFN3O2S — CID 55870508

IUPAC2-bromo-N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-4-fluorobenzenesulfonamide
SMILESCCN1CCN(Cc2ccccc2CNS(=O)(=O)c2ccc(F)cc2Br)CC1
InChIInChI=1S/C20H25BrFN3O2S/c1-2-24-9-11-25(12-10-24)15-17-6-4-3-5-16(17)14-23-28(26,27)20-8-7-18(22)13-19(20)21/h3-8,13,23H,2,9-12,14-15H2,1H3
InChIKeyIAUVFYPGUJIPBE-UHFFFAOYSA-N
MW470.41 g/mol
LogP3.20
Rot. Bonds7

About 2-bromo-N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-4-fluorobenzenesulfonamide

2-bromo-N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-4-fluorobenzenesulfonamide (PubChem CID 55870508) has the molecular formula C20H25BrFN3O2S and a molecular weight of 470.41 g/mol. Its IUPAC name is 2-bromo-N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound Name2-bromo-N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-4-fluorobenzenesulfonamide
PubChem CID55870508
Molecular FormulaC20H25BrFN3O2S
Molecular Weight470.41 g/mol
Exact Mass469.08
IUPAC Name2-bromo-N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-4-fluorobenzenesulfonamide
SMILESCCN1CCN(Cc2ccccc2CNS(=O)(=O)c2ccc(F)cc2Br)CC1
InChIInChI=1S/C20H25BrFN3O2S/c1-2-24-9-11-25(12-10-24)15-17-6-4-3-5-16(17)14-23-28(26,27)20-8-7-18(22)13-19(20)21/h3-8,13,23H,2,9-12,14-15H2,1H3
InChIKeyIAUVFYPGUJIPBE-UHFFFAOYSA-N
XLogP3.20
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.41
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-bromo-N-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-4-fluorobenzenesulfonamide
CID 55873107
2-bromo-4-fluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzenesulfonamide
CID 61022422
2-bromo-4-fluoro-N-[(2-methoxy-3-pyridinyl)methyl]benzenesulfonamide
CID 61059679
2-bromo-4-fluoro-N-[3-(4-phenylpiperazin-1-yl)propyl]benzenesulfonamide
CID 60530910
N-[(2-bromophenyl)methyl]-2-chloro-4-fluorobenzenesulfonamide
CID 3673714
3-bromo-N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-5-fluorobenzamide
CID 55715109
2-bromo-4-fluoro-N-[(3-methylphenyl)methyl]benzenesulfonamide
CID 47264299
2-bromo-4-fluoro-N-pentylbenzenesulfonamide
CID 47257446
N-[(2-bromophenyl)methyl]-2-chloro-5-fluorobenzenesulfonamide
CID 115610877
2-(aminomethyl)-N-[(2-bromophenyl)methyl]-5-fluorobenzenesulfonamide
CID 106051903
4-amino-2-bromo-N-[(2-bromo-5-fluorophenyl)methyl]benzenesulfonamide
CID 61127182
2-bromo-4-fluoro-N-(2-morpholin-4-ylethyl)benzenesulfonamide
CID 60822981

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-4-fluorobenzenesulfonamide?
The IUPAC name of 2-bromo-N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-4-fluorobenzenesulfonamide (CID 55870508) is 2-bromo-N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for 2-bromo-N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for 2-bromo-N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-4-fluorobenzenesulfonamide is CCN1CCN(Cc2ccccc2CNS(=O)(=O)c2ccc(F)cc2Br)CC1.
What is the InChIKey of 2-bromo-N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-4-fluorobenzenesulfonamide?
The InChIKey is IAUVFYPGUJIPBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrFN3O2S/c1-2-24-9-11-25(12-10-24)15-17-6-4-3-5-16(17)14-23-28(26,27)20-8-7-18(22)13-19(20)21/h3-8,13,23H,2,9-12,14-15H2,1H3.
What are the key properties of 2-bromo-N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-4-fluorobenzenesulfonamide?
2-bromo-N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-4-fluorobenzenesulfonamide has a molecular weight of 470.41 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 55870508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).