2-bromo-N-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-4-fluorobenzenesulfonamide

C18H22BrFN4O2S — CID 55873107

IUPAC2-bromo-N-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-4-fluorobenzenesulfonamide
SMILESCCN1CCN(c2ccc(CNS(=O)(=O)c3ccc(F)cc3Br)cn2)CC1
InChIInChI=1S/C18H22BrFN4O2S/c1-2-23-7-9-24(10-8-23)18-6-3-14(12-21-18)13-22-27(25,26)17-5-4-15(20)11-16(17)19/h3-6,11-12,22H,2,7-10,13H2,1H3
InChIKeyGHQMKVYHRFRHSN-UHFFFAOYSA-N
MW457.37 g/mol
LogP2.60
Rot. Bonds6

About 2-bromo-N-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-4-fluorobenzenesulfonamide

2-bromo-N-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-4-fluorobenzenesulfonamide (PubChem CID 55873107) has the molecular formula C18H22BrFN4O2S and a molecular weight of 457.37 g/mol. Its IUPAC name is 2-bromo-N-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound Name2-bromo-N-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-4-fluorobenzenesulfonamide
PubChem CID55873107
Molecular FormulaC18H22BrFN4O2S
Molecular Weight457.37 g/mol
Exact Mass456.06
IUPAC Name2-bromo-N-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-4-fluorobenzenesulfonamide
SMILESCCN1CCN(c2ccc(CNS(=O)(=O)c3ccc(F)cc3Br)cn2)CC1
InChIInChI=1S/C18H22BrFN4O2S/c1-2-23-7-9-24(10-8-23)18-6-3-14(12-21-18)13-22-27(25,26)17-5-4-15(20)11-16(17)19/h3-6,11-12,22H,2,7-10,13H2,1H3
InChIKeyGHQMKVYHRFRHSN-UHFFFAOYSA-N
XLogP2.60
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.37
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3,4-dichloro-N-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]benzenesulfonamide
CID 55735225
2-bromo-N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-4-fluorobenzenesulfonamide
CID 55870508
4-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methylamino]-3-(trifluoromethyl)benzenesulfonamide
CID 133317356
2-bromo-4-fluoro-N-(pyridin-4-ylmethyl)benzenesulfonamide
CID 60823464
1-(4-fluorophenyl)-N-[(6-piperidin-1-yl-3-pyridinyl)methyl]methanesulfonamide
CID 55913883
1-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111232712
1-ethyl-4-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]piperazine
CID 155403164
N-[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]-2-(4-fluorophenyl)acetamide
CID 11530247
3,4-difluoro-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]benzenesulfonamide
CID 35388850
2-bromo-4-fluoro-N-[(3-methylphenyl)methyl]benzenesulfonamide
CID 47264299
2,3-dichloro-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]benzenesulfonamide
CID 35389010
2-bromo-4-fluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzenesulfonamide
CID 61022422

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-4-fluorobenzenesulfonamide?
The IUPAC name of 2-bromo-N-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-4-fluorobenzenesulfonamide (CID 55873107) is 2-bromo-N-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for 2-bromo-N-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for 2-bromo-N-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-4-fluorobenzenesulfonamide is CCN1CCN(c2ccc(CNS(=O)(=O)c3ccc(F)cc3Br)cn2)CC1.
What is the InChIKey of 2-bromo-N-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-4-fluorobenzenesulfonamide?
The InChIKey is GHQMKVYHRFRHSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrFN4O2S/c1-2-23-7-9-24(10-8-23)18-6-3-14(12-21-18)13-22-27(25,26)17-5-4-15(20)11-16(17)19/h3-6,11-12,22H,2,7-10,13H2,1H3.
What are the key properties of 2-bromo-N-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-4-fluorobenzenesulfonamide?
2-bromo-N-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-4-fluorobenzenesulfonamide has a molecular weight of 457.37 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 55873107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).