(2R)-3-(2-aminoethylsulfanyl)-1-(4-methylsulfonylpiperazin-1-yl)-2-[1-(4-phenylphenyl)ethenylamino]propan-1-one

C24H32N4O3S2 — CID 129125098

IUPAC(2R)-3-(2-aminoethylsulfanyl)-1-(4-methylsulfonylpiperazin-1-yl)-2-[1-(4-phenylphenyl)ethenylamino]propan-1-one
SMILESC=C(N[C@@H](CSCCN)C(=O)N1CCN(S(C)(=O)=O)CC1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C24H32N4O3S2/c1-19(20-8-10-22(11-9-20)21-6-4-3-5-7-21)26-23(18-32-17-12-25)24(29)27-13-15-28(16-14-27)33(2,30)31/h3-11,23,26H,1,12-18,25H2,2H3/t23-/m0/s1
InChIKeyAFSLRTWAVSIJLE-QHCPKHFHSA-N
MW488.68 g/mol
LogP2.08
Rot. Bonds10

About (2R)-3-(2-aminoethylsulfanyl)-1-(4-methylsulfonylpiperazin-1-yl)-2-[1-(4-phenylphenyl)ethenylamino]propan-1-one

(2R)-3-(2-aminoethylsulfanyl)-1-(4-methylsulfonylpiperazin-1-yl)-2-[1-(4-phenylphenyl)ethenylamino]propan-1-one (PubChem CID 129125098) has the molecular formula C24H32N4O3S2 and a molecular weight of 488.68 g/mol. Its IUPAC name is (2R)-3-(2-aminoethylsulfanyl)-1-(4-methylsulfonylpiperazin-1-yl)-2-[1-(4-phenylphenyl)ethenylamino]propan-1-one.

Molecular Properties

Compound Name(2R)-3-(2-aminoethylsulfanyl)-1-(4-methylsulfonylpiperazin-1-yl)-2-[1-(4-phenylphenyl)ethenylamino]propan-1-one
PubChem CID129125098
Molecular FormulaC24H32N4O3S2
Molecular Weight488.68 g/mol
Exact Mass488.19
IUPAC Name(2R)-3-(2-aminoethylsulfanyl)-1-(4-methylsulfonylpiperazin-1-yl)-2-[1-(4-phenylphenyl)ethenylamino]propan-1-one
SMILESC=C(N[C@@H](CSCCN)C(=O)N1CCN(S(C)(=O)=O)CC1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C24H32N4O3S2/c1-19(20-8-10-22(11-9-20)21-6-4-3-5-7-21)26-23(18-32-17-12-25)24(29)27-13-15-28(16-14-27)33(2,30)31/h3-11,23,26H,1,12-18,25H2,2H3/t23-/m0/s1
InChIKeyAFSLRTWAVSIJLE-QHCPKHFHSA-N
XLogP2.08
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.68
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(2S)-4-amino-1-(4-methylsulfonylpiperazin-1-yl)-1-oxobutan-2-yl]-4-(4-methylsulfonylphenyl)benzamide
CID 129124962
[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 4-phenylbenzoate
CID 27912347
(2R)-2-amino-1-(4-methylsulfonylpiperazin-1-yl)-3-phenylpropan-1-one
CID 78984747
4-fluoro-N-[5-hydroxy-1-(4-methylsulfonylpiperazin-1-yl)-1-oxopentan-2-yl]benzamide
CID 123723921
(2S)-1-(4-methylsulfonylpiperazin-1-yl)-2-phenylbutan-1-one
CID 1246525
[(2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]urea
CID 9262570
[(2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]urea
CID 9262573
N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-4-phenylbenzamide
CID 1087164
N-[(2S)-6-[[(2S)-2-(4-methoxyphenyl)cyclopropyl]amino]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxohexan-2-yl]-4-phenylbenzamide
CID 129125107
(2R)-N-[(2R)-7-amino-1-(4-methylsulfonylpiperazin-1-yl)-1-oxoheptan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
CID 146509793
(4-methylsulfonylpiperazin-1-yl)-[4-(3-propan-2-ylphenyl)phenyl]methanone
CID 169277909
N-[(2S)-3-(2-amino-2-oxoethoxy)-1-(4-methylsulfonylpiperazin-1-yl)-1-oxopropan-2-yl]-N-methylbenzamide
CID 156548756

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(2-aminoethylsulfanyl)-1-(4-methylsulfonylpiperazin-1-yl)-2-[1-(4-phenylphenyl)ethenylamino]propan-1-one?
The IUPAC name of (2R)-3-(2-aminoethylsulfanyl)-1-(4-methylsulfonylpiperazin-1-yl)-2-[1-(4-phenylphenyl)ethenylamino]propan-1-one (CID 129125098) is (2R)-3-(2-aminoethylsulfanyl)-1-(4-methylsulfonylpiperazin-1-yl)-2-[1-(4-phenylphenyl)ethenylamino]propan-1-one.
What is the SMILES notation for (2R)-3-(2-aminoethylsulfanyl)-1-(4-methylsulfonylpiperazin-1-yl)-2-[1-(4-phenylphenyl)ethenylamino]propan-1-one?
The canonical SMILES for (2R)-3-(2-aminoethylsulfanyl)-1-(4-methylsulfonylpiperazin-1-yl)-2-[1-(4-phenylphenyl)ethenylamino]propan-1-one is C=C(N[C@@H](CSCCN)C(=O)N1CCN(S(C)(=O)=O)CC1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of (2R)-3-(2-aminoethylsulfanyl)-1-(4-methylsulfonylpiperazin-1-yl)-2-[1-(4-phenylphenyl)ethenylamino]propan-1-one?
The InChIKey is AFSLRTWAVSIJLE-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H32N4O3S2/c1-19(20-8-10-22(11-9-20)21-6-4-3-5-7-21)26-23(18-32-17-12-25)24(29)27-13-15-28(16-14-27)33(2,30)31/h3-11,23,26H,1,12-18,25H2,2H3/t23-/m0/s1.
What are the key properties of (2R)-3-(2-aminoethylsulfanyl)-1-(4-methylsulfonylpiperazin-1-yl)-2-[1-(4-phenylphenyl)ethenylamino]propan-1-one?
(2R)-3-(2-aminoethylsulfanyl)-1-(4-methylsulfonylpiperazin-1-yl)-2-[1-(4-phenylphenyl)ethenylamino]propan-1-one has a molecular weight of 488.68 g/mol, XLogP of 2.08, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(2-aminoethylsulfanyl)-1-(4-methylsulfonylpiperazin-1-yl)-2-[1-(4-phenylphenyl)ethenylamino]propan-1-one is sourced from PubChem (CID 129125098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).