2-(4-bromophenyl)sulfanyl-N-(2-piperazin-1-ylethyl)propanamide;hydrochloride

C15H23BrClN3OS — CID 119449060

IUPAC2-(4-bromophenyl)sulfanyl-N-(2-piperazin-1-ylethyl)propanamide;hydrochloride
SMILESCC(Sc1ccc(Br)cc1)C(=O)NCCN1CCNCC1.Cl
InChIInChI=1S/C15H22BrN3OS.ClH/c1-12(21-14-4-2-13(16)3-5-14)15(20)18-8-11-19-9-6-17-7-10-19;/h2-5,12,17H,6-11H2,1H3,(H,18,20);1H
InChIKeyXTGVRZWYCSKXTL-UHFFFAOYSA-N
MW408.79 g/mol
LogP2.37
Rot. Bonds6

About 2-(4-bromophenyl)sulfanyl-N-(2-piperazin-1-ylethyl)propanamide;hydrochloride

2-(4-bromophenyl)sulfanyl-N-(2-piperazin-1-ylethyl)propanamide;hydrochloride (PubChem CID 119449060) has the molecular formula C15H23BrClN3OS and a molecular weight of 408.79 g/mol. Its IUPAC name is 2-(4-bromophenyl)sulfanyl-N-(2-piperazin-1-ylethyl)propanamide;hydrochloride.

Molecular Properties

Compound Name2-(4-bromophenyl)sulfanyl-N-(2-piperazin-1-ylethyl)propanamide;hydrochloride
PubChem CID119449060
Molecular FormulaC15H23BrClN3OS
Molecular Weight408.79 g/mol
Exact Mass407.04
IUPAC Name2-(4-bromophenyl)sulfanyl-N-(2-piperazin-1-ylethyl)propanamide;hydrochloride
SMILESCC(Sc1ccc(Br)cc1)C(=O)NCCN1CCNCC1.Cl
InChIInChI=1S/C15H22BrN3OS.ClH/c1-12(21-14-4-2-13(16)3-5-14)15(20)18-8-11-19-9-6-17-7-10-19;/h2-5,12,17H,6-11H2,1H3,(H,18,20);1H
InChIKeyXTGVRZWYCSKXTL-UHFFFAOYSA-N
XLogP2.37
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.79
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-nitrophenyl)sulfanyl-N-(2-piperazin-1-ylethyl)propanamide;hydrochloride
CID 119446039
2-(4-bromophenyl)sulfanyl-1-piperazin-1-ylpropan-1-one;hydrochloride
CID 119403732
2-(2,5-dichlorophenyl)sulfanyl-N-(2-piperazin-1-ylethyl)propanamide
CID 119447334
1-[2-(4-bromophenyl)ethyl]-3-(2-piperazin-1-ylethyl)urea
CID 108902319
1-(4-bromophenyl)-3-(2-piperazin-1-ylethyl)urea
CID 108869242
2-(4-methoxyphenyl)sulfanyl-N-(2-morpholin-4-ylethyl)propanamide
CID 46772645
methyl 3-[2-(4-bromophenyl)sulfanylpropanoylamino]propanoate
CID 47265301
2-methoxy-N-(2-piperazin-1-ylethyl)propanamide
CID 115736805
(2R)-2-(4-chlorophenyl)sulfanyl-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide
CID 29132971
3-methoxy-2-methyl-N-(2-piperazin-1-ylethyl)propanamide;hydrochloride
CID 119446403
4-bromo-N-(2-piperazin-1-ylethyl)-1-propan-2-ylpyrrole-2-carboxamide
CID 43640202
3-methyl-N-(2-piperazin-1-ylethyl)butanamide;hydrochloride
CID 119447149

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)sulfanyl-N-(2-piperazin-1-ylethyl)propanamide;hydrochloride?
The IUPAC name of 2-(4-bromophenyl)sulfanyl-N-(2-piperazin-1-ylethyl)propanamide;hydrochloride (CID 119449060) is 2-(4-bromophenyl)sulfanyl-N-(2-piperazin-1-ylethyl)propanamide;hydrochloride.
What is the SMILES notation for 2-(4-bromophenyl)sulfanyl-N-(2-piperazin-1-ylethyl)propanamide;hydrochloride?
The canonical SMILES for 2-(4-bromophenyl)sulfanyl-N-(2-piperazin-1-ylethyl)propanamide;hydrochloride is CC(Sc1ccc(Br)cc1)C(=O)NCCN1CCNCC1.Cl.
What is the InChIKey of 2-(4-bromophenyl)sulfanyl-N-(2-piperazin-1-ylethyl)propanamide;hydrochloride?
The InChIKey is XTGVRZWYCSKXTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrN3OS.ClH/c1-12(21-14-4-2-13(16)3-5-14)15(20)18-8-11-19-9-6-17-7-10-19;/h2-5,12,17H,6-11H2,1H3,(H,18,20);1H.
What are the key properties of 2-(4-bromophenyl)sulfanyl-N-(2-piperazin-1-ylethyl)propanamide;hydrochloride?
2-(4-bromophenyl)sulfanyl-N-(2-piperazin-1-ylethyl)propanamide;hydrochloride has a molecular weight of 408.79 g/mol, XLogP of 2.37, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)sulfanyl-N-(2-piperazin-1-ylethyl)propanamide;hydrochloride is sourced from PubChem (CID 119449060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).