4-bromo-N-[2-(4-ethylpiperazin-1-yl)-2-pyridin-3-ylethyl]benzenesulfonamide

C19H25BrN4O2S — CID 16806770

IUPAC4-bromo-N-[2-(4-ethylpiperazin-1-yl)-2-pyridin-3-ylethyl]benzenesulfonamide
SMILESCCN1CCN(C(CNS(=O)(=O)c2ccc(Br)cc2)c2cccnc2)CC1
InChIInChI=1S/C19H25BrN4O2S/c1-2-23-10-12-24(13-11-23)19(16-4-3-9-21-14-16)15-22-27(25,26)18-7-5-17(20)6-8-18/h3-9,14,19,22H,2,10-13,15H2,1H3
InChIKeyPUHATTDVSLJAFC-UHFFFAOYSA-N
MW453.41 g/mol
LogP2.50
Rot. Bonds7

About 4-bromo-N-[2-(4-ethylpiperazin-1-yl)-2-pyridin-3-ylethyl]benzenesulfonamide

4-bromo-N-[2-(4-ethylpiperazin-1-yl)-2-pyridin-3-ylethyl]benzenesulfonamide (PubChem CID 16806770) has the molecular formula C19H25BrN4O2S and a molecular weight of 453.41 g/mol. Its IUPAC name is 4-bromo-N-[2-(4-ethylpiperazin-1-yl)-2-pyridin-3-ylethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[2-(4-ethylpiperazin-1-yl)-2-pyridin-3-ylethyl]benzenesulfonamide
PubChem CID16806770
Molecular FormulaC19H25BrN4O2S
Molecular Weight453.41 g/mol
Exact Mass452.09
IUPAC Name4-bromo-N-[2-(4-ethylpiperazin-1-yl)-2-pyridin-3-ylethyl]benzenesulfonamide
SMILESCCN1CCN(C(CNS(=O)(=O)c2ccc(Br)cc2)c2cccnc2)CC1
InChIInChI=1S/C19H25BrN4O2S/c1-2-23-10-12-24(13-11-23)19(16-4-3-9-21-14-16)15-22-27(25,26)18-7-5-17(20)6-8-18/h3-9,14,19,22H,2,10-13,15H2,1H3
InChIKeyPUHATTDVSLJAFC-UHFFFAOYSA-N
XLogP2.50
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.41
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(4-Methylphenyl)sulfonyl]-4-(pyridin-3-ylmethyl)piperazine
CID 873509
N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]methanesulfonamide
CID 5156859
N-methyl-4-[4-(3-methylphenyl)-1-piperazinyl]-3-pyridinesulfonamide
CID 901951
4-(2,6-Dimethyl-piperidine-1-sulfonyl)-N-(2-pyridin-4-yl-ethyl)-benzenesulfonamide
CID 3226853
Benzenesulfonamide, p-bromo-N-(3-pyridyl)-
CID 199072
Piperazine moiety, 3
CID 57339811
4-bromo-N-[4-(pyridin-4-ylmethyl)phenyl]benzenesulfonamide
CID 1217817
1-[(4-bromophenyl)sulfonyl]-N-(2-pyridinylmethyl)-3-piperidinecarboxamide
CID 2980230
4-fluoro-N-[2-(4-methylpiperazin-1-yl)-2-pyridin-3-ylethyl]benzenesulfonamide
CID 3238186
N-(2-(4-(4-fluorophenyl)piperazin-1-yl)-2-(pyridin-3-yl)ethyl)benzenesulfonamide
CID 3238629
N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]ethanesulfonamide
CID 3239247
2,5-difluoro-N-[2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]benzenesulfonamide
CID 3240067

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-(4-ethylpiperazin-1-yl)-2-pyridin-3-ylethyl]benzenesulfonamide?
The IUPAC name of 4-bromo-N-[2-(4-ethylpiperazin-1-yl)-2-pyridin-3-ylethyl]benzenesulfonamide (CID 16806770) is 4-bromo-N-[2-(4-ethylpiperazin-1-yl)-2-pyridin-3-ylethyl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[2-(4-ethylpiperazin-1-yl)-2-pyridin-3-ylethyl]benzenesulfonamide?
The canonical SMILES for 4-bromo-N-[2-(4-ethylpiperazin-1-yl)-2-pyridin-3-ylethyl]benzenesulfonamide is CCN1CCN(C(CNS(=O)(=O)c2ccc(Br)cc2)c2cccnc2)CC1.
What is the InChIKey of 4-bromo-N-[2-(4-ethylpiperazin-1-yl)-2-pyridin-3-ylethyl]benzenesulfonamide?
The InChIKey is PUHATTDVSLJAFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25BrN4O2S/c1-2-23-10-12-24(13-11-23)19(16-4-3-9-21-14-16)15-22-27(25,26)18-7-5-17(20)6-8-18/h3-9,14,19,22H,2,10-13,15H2,1H3.
What are the key properties of 4-bromo-N-[2-(4-ethylpiperazin-1-yl)-2-pyridin-3-ylethyl]benzenesulfonamide?
4-bromo-N-[2-(4-ethylpiperazin-1-yl)-2-pyridin-3-ylethyl]benzenesulfonamide has a molecular weight of 453.41 g/mol, XLogP of 2.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-(4-ethylpiperazin-1-yl)-2-pyridin-3-ylethyl]benzenesulfonamide is sourced from PubChem (CID 16806770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).