3-(4-bromophenyl)sulfanyl-1-[4-[(1R,2R)-2-methylcyclopropanecarbonyl]piperazin-1-yl]propan-1-one

C18H23BrN2O2S — CID 97091456

IUPAC3-(4-bromophenyl)sulfanyl-1-[4-[(1R,2R)-2-methylcyclopropanecarbonyl]piperazin-1-yl]propan-1-one
SMILESC[C@@H]1C[C@H]1C(=O)N1CCN(C(=O)CCSc2ccc(Br)cc2)CC1
InChIInChI=1S/C18H23BrN2O2S/c1-13-12-16(13)18(23)21-9-7-20(8-10-21)17(22)6-11-24-15-4-2-14(19)3-5-15/h2-5,13,16H,6-12H2,1H3/t13-,16-/m1/s1
InChIKeySSGZNEQBPSKHMI-CZUORRHYSA-N
MW411.37 g/mol
LogP3.26
Rot. Bonds5

About 3-(4-bromophenyl)sulfanyl-1-[4-[(1R,2R)-2-methylcyclopropanecarbonyl]piperazin-1-yl]propan-1-one

3-(4-bromophenyl)sulfanyl-1-[4-[(1R,2R)-2-methylcyclopropanecarbonyl]piperazin-1-yl]propan-1-one (PubChem CID 97091456) has the molecular formula C18H23BrN2O2S and a molecular weight of 411.37 g/mol. Its IUPAC name is 3-(4-bromophenyl)sulfanyl-1-[4-[(1R,2R)-2-methylcyclopropanecarbonyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-bromophenyl)sulfanyl-1-[4-[(1R,2R)-2-methylcyclopropanecarbonyl]piperazin-1-yl]propan-1-one
PubChem CID97091456
Molecular FormulaC18H23BrN2O2S
Molecular Weight411.37 g/mol
Exact Mass410.07
IUPAC Name3-(4-bromophenyl)sulfanyl-1-[4-[(1R,2R)-2-methylcyclopropanecarbonyl]piperazin-1-yl]propan-1-one
SMILESC[C@@H]1C[C@H]1C(=O)N1CCN(C(=O)CCSc2ccc(Br)cc2)CC1
InChIInChI=1S/C18H23BrN2O2S/c1-13-12-16(13)18(23)21-9-7-20(8-10-21)17(22)6-11-24-15-4-2-14(19)3-5-15/h2-5,13,16H,6-12H2,1H3/t13-,16-/m1/s1
InChIKeySSGZNEQBPSKHMI-CZUORRHYSA-N
XLogP3.26
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.37
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-(4-bromophenyl)sulfanyl-1-[4-[(1R,2R)-2-methylcyclopropanecarbonyl]piperazin-1-yl]propan-1-one with MolForge

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Related Compounds

3-(4-bromophenyl)sulfanyl-1-(4-cyclopentylpiperazin-1-yl)propan-1-one
CID 55997090
1-[3-(4-bromophenyl)sulfanylpropanoyl]-5-methylpiperidine-3-carboxylic acid
CID 122118511
1-[3-(4-bromophenyl)sulfanylpropanoyl]piperidine-4-carboxylic acid
CID 119166762
3-(4-bromophenyl)sulfanyl-1-(2-methylpiperazin-1-yl)propan-1-one
CID 119473732
4-(4-bromophenyl)sulfanyl-1-piperazin-1-ylbutan-1-one
CID 119401413
(3S)-1-[3-(4-bromophenyl)sulfanylpropanoyl]piperidine-3-carboxylic acid
CID 119174244
2-(4-bromophenyl)sulfanyl-1-(4-ethylpiperazin-1-yl)ethanone
CID 39075000
1-(4-hydroxy-3-methylpiperidin-1-yl)-3-(4-methylphenyl)sulfanylpropan-1-one
CID 114680053
1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-(4-methylphenyl)sulfanylpropan-1-one
CID 79410531
1-[4-(4-bromophenyl)sulfanylbutanoyl]pyrrolidine-3-carboxylic acid
CID 119355314
(3S,4S)-1-[3-(4-methoxyphenyl)sulfanylpropanoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 120953045
3-(4-methylphenyl)sulfanyl-1-(3-methylpiperidin-1-yl)propan-1-one
CID 17187440

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)sulfanyl-1-[4-[(1R,2R)-2-methylcyclopropanecarbonyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(4-bromophenyl)sulfanyl-1-[4-[(1R,2R)-2-methylcyclopropanecarbonyl]piperazin-1-yl]propan-1-one (CID 97091456) is 3-(4-bromophenyl)sulfanyl-1-[4-[(1R,2R)-2-methylcyclopropanecarbonyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(4-bromophenyl)sulfanyl-1-[4-[(1R,2R)-2-methylcyclopropanecarbonyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(4-bromophenyl)sulfanyl-1-[4-[(1R,2R)-2-methylcyclopropanecarbonyl]piperazin-1-yl]propan-1-one is C[C@@H]1C[C@H]1C(=O)N1CCN(C(=O)CCSc2ccc(Br)cc2)CC1.
What is the InChIKey of 3-(4-bromophenyl)sulfanyl-1-[4-[(1R,2R)-2-methylcyclopropanecarbonyl]piperazin-1-yl]propan-1-one?
The InChIKey is SSGZNEQBPSKHMI-CZUORRHYSA-N. The full InChI is InChI=1S/C18H23BrN2O2S/c1-13-12-16(13)18(23)21-9-7-20(8-10-21)17(22)6-11-24-15-4-2-14(19)3-5-15/h2-5,13,16H,6-12H2,1H3/t13-,16-/m1/s1.
What are the key properties of 3-(4-bromophenyl)sulfanyl-1-[4-[(1R,2R)-2-methylcyclopropanecarbonyl]piperazin-1-yl]propan-1-one?
3-(4-bromophenyl)sulfanyl-1-[4-[(1R,2R)-2-methylcyclopropanecarbonyl]piperazin-1-yl]propan-1-one has a molecular weight of 411.37 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)sulfanyl-1-[4-[(1R,2R)-2-methylcyclopropanecarbonyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 97091456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).