N-[3-(3-bromophenyl)sulfanyl-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]acetamide

C21H24BrN3O2S — CID 3980341

IUPACN-[3-(3-bromophenyl)sulfanyl-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]acetamide
SMILESCC(=O)NC(CSc1cccc(Br)c1)C(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C21H24BrN3O2S/c1-16(26)23-20(15-28-19-9-5-6-17(22)14-19)21(27)25-12-10-24(11-13-25)18-7-3-2-4-8-18/h2-9,14,20H,10-13,15H2,1H3,(H,23,26)
InChIKeyHFOBSZWQISHIDU-UHFFFAOYSA-N
MW462.41 g/mol
LogP3.39
Rot. Bonds6

About N-[3-(3-bromophenyl)sulfanyl-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]acetamide

N-[3-(3-bromophenyl)sulfanyl-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]acetamide (PubChem CID 3980341) has the molecular formula C21H24BrN3O2S and a molecular weight of 462.41 g/mol. Its IUPAC name is N-[3-(3-bromophenyl)sulfanyl-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]acetamide.

Molecular Properties

Compound NameN-[3-(3-bromophenyl)sulfanyl-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]acetamide
PubChem CID3980341
Molecular FormulaC21H24BrN3O2S
Molecular Weight462.41 g/mol
Exact Mass461.08
IUPAC NameN-[3-(3-bromophenyl)sulfanyl-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]acetamide
SMILESCC(=O)NC(CSc1cccc(Br)c1)C(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C21H24BrN3O2S/c1-16(26)23-20(15-28-19-9-5-6-17(22)14-19)21(27)25-12-10-24(11-13-25)18-7-3-2-4-8-18/h2-9,14,20H,10-13,15H2,1H3,(H,23,26)
InChIKeyHFOBSZWQISHIDU-UHFFFAOYSA-N
XLogP3.39
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.41
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(3-bromophenyl)sulfanyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]acetamide
CID 5180125
N-[1-oxo-1-(4-phenylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]acetamide
CID 4222798
2-acetamido-3-(3-bromophenyl)sulfanyl-N-(2-hydroxyethyl)propanamide
CID 3972925
2-acetamido-3-(3-bromophenyl)sulfanyl-N-propylpropanamide
CID 4562126
2-acetamido-3-(3-bromophenyl)sulfanyl-N-(2-hydroxypropyl)propanamide
CID 3657102
N-[1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(3-nitrophenyl)sulfanyl-1-oxopropan-2-yl]acetamide
CID 3625209
N-[1-morpholin-4-yl-1-oxo-3-(4-phenoxyphenyl)sulfanylpropan-2-yl]acetamide
CID 4240193
N-[1-oxo-3-(4-phenoxyphenyl)sulfanyl-1-pyrrolidin-1-ylpropan-2-yl]acetamide
CID 3558958
N-[3-(4-chlorophenyl)sulfanyl-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]acetamide
CID 3388136
N-[3-(3-chloro-4-methylphenyl)sulfanyl-1-oxo-1-piperidin-1-ylpropan-2-yl]acetamide
CID 3349548
N-[3-(4-butylphenyl)sulfanyl-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]acetamide
CID 4999061
N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-nitrophenyl)sulfanyl-1-oxopropan-2-yl]acetamide
CID 3343799

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-bromophenyl)sulfanyl-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]acetamide?
The IUPAC name of N-[3-(3-bromophenyl)sulfanyl-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]acetamide (CID 3980341) is N-[3-(3-bromophenyl)sulfanyl-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]acetamide.
What is the SMILES notation for N-[3-(3-bromophenyl)sulfanyl-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]acetamide?
The canonical SMILES for N-[3-(3-bromophenyl)sulfanyl-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]acetamide is CC(=O)NC(CSc1cccc(Br)c1)C(=O)N1CCN(c2ccccc2)CC1.
What is the InChIKey of N-[3-(3-bromophenyl)sulfanyl-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]acetamide?
The InChIKey is HFOBSZWQISHIDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrN3O2S/c1-16(26)23-20(15-28-19-9-5-6-17(22)14-19)21(27)25-12-10-24(11-13-25)18-7-3-2-4-8-18/h2-9,14,20H,10-13,15H2,1H3,(H,23,26).
What are the key properties of N-[3-(3-bromophenyl)sulfanyl-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]acetamide?
N-[3-(3-bromophenyl)sulfanyl-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]acetamide has a molecular weight of 462.41 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-bromophenyl)sulfanyl-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]acetamide is sourced from PubChem (CID 3980341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).