(2R)-2-amino-3-(4-chlorophenyl)-1-[4-(2-methylsulfonylphenyl)piperazin-1-yl]propan-1-one

C20H24ClN3O3S — CID 58996760

IUPAC(2R)-2-amino-3-(4-chlorophenyl)-1-[4-(2-methylsulfonylphenyl)piperazin-1-yl]propan-1-one
SMILESCS(=O)(=O)c1ccccc1N1CCN(C(=O)[C@H](N)Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H24ClN3O3S/c1-28(26,27)19-5-3-2-4-18(19)23-10-12-24(13-11-23)20(25)17(22)14-15-6-8-16(21)9-7-15/h2-9,17H,10-14,22H2,1H3/t17-/m1/s1
InChIKeyBFJBOTYUVIRIQC-QGZVFWFLSA-N
MW421.95 g/mol
LogP1.96
Rot. Bonds5

About (2R)-2-amino-3-(4-chlorophenyl)-1-[4-(2-methylsulfonylphenyl)piperazin-1-yl]propan-1-one

(2R)-2-amino-3-(4-chlorophenyl)-1-[4-(2-methylsulfonylphenyl)piperazin-1-yl]propan-1-one (PubChem CID 58996760) has the molecular formula C20H24ClN3O3S and a molecular weight of 421.95 g/mol. Its IUPAC name is (2R)-2-amino-3-(4-chlorophenyl)-1-[4-(2-methylsulfonylphenyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2R)-2-amino-3-(4-chlorophenyl)-1-[4-(2-methylsulfonylphenyl)piperazin-1-yl]propan-1-one
PubChem CID58996760
Molecular FormulaC20H24ClN3O3S
Molecular Weight421.95 g/mol
Exact Mass421.12
IUPAC Name(2R)-2-amino-3-(4-chlorophenyl)-1-[4-(2-methylsulfonylphenyl)piperazin-1-yl]propan-1-one
SMILESCS(=O)(=O)c1ccccc1N1CCN(C(=O)[C@H](N)Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H24ClN3O3S/c1-28(26,27)19-5-3-2-4-18(19)23-10-12-24(13-11-23)20(25)17(22)14-15-6-8-16(21)9-7-15/h2-9,17H,10-14,22H2,1H3/t17-/m1/s1
InChIKeyBFJBOTYUVIRIQC-QGZVFWFLSA-N
XLogP1.96
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.95
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-amino-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(methanesulfonamido)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-3-phenylpropanamide
CID 10281832
2-amino-N-[3-(4-chlorophenyl)-1-[4-[2-(methanesulfonamido)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-3-phenylpropanamide
CID 21060102
2-amino-3-(4-chlorophenyl)-1-(4-iodopiperazin-1-yl)propan-1-one
CID 143338881
(2S)-2-amino-1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-3-phenylpropan-1-one
CID 119287937
2-amino-3-(4-chlorophenyl)-1-[4-[2-(1,2,4-triazol-1-ylmethyl)phenyl]piperazin-1-yl]propan-1-one
CID 69409244
(2R)-2-amino-1-(4-methylsulfonylpiperazin-1-yl)-3-phenylpropan-1-one
CID 78984747
2-amino-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride
CID 119826529
2-amino-3-(4-chlorophenyl)-1-[4-[2-[1-[cyclopropylmethyl(3-methylbutyl)amino]ethyl]phenyl]piperazin-1-yl]propan-1-one
CID 69141067
N-[2-[4-[2-amino-3-(4-methoxyphenyl)propanoyl]piperazin-1-yl]phenyl]-N-(2-methylpropyl)methanesulfonamide
CID 69410718
(2S)-2-amino-1-[4-(2-chlorophenyl)piperazin-1-yl]butan-1-one;dihydrochloride
CID 119827734
2-amino-3-(4-chlorophenyl)-1-[4-(5-phenylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 67547556
(2S)-2-amino-1-(4-methylpiperazin-1-yl)-3-phenylpropan-1-one
CID 2087046

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-(4-chlorophenyl)-1-[4-(2-methylsulfonylphenyl)piperazin-1-yl]propan-1-one?
The IUPAC name of (2R)-2-amino-3-(4-chlorophenyl)-1-[4-(2-methylsulfonylphenyl)piperazin-1-yl]propan-1-one (CID 58996760) is (2R)-2-amino-3-(4-chlorophenyl)-1-[4-(2-methylsulfonylphenyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for (2R)-2-amino-3-(4-chlorophenyl)-1-[4-(2-methylsulfonylphenyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for (2R)-2-amino-3-(4-chlorophenyl)-1-[4-(2-methylsulfonylphenyl)piperazin-1-yl]propan-1-one is CS(=O)(=O)c1ccccc1N1CCN(C(=O)[C@H](N)Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of (2R)-2-amino-3-(4-chlorophenyl)-1-[4-(2-methylsulfonylphenyl)piperazin-1-yl]propan-1-one?
The InChIKey is BFJBOTYUVIRIQC-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H24ClN3O3S/c1-28(26,27)19-5-3-2-4-18(19)23-10-12-24(13-11-23)20(25)17(22)14-15-6-8-16(21)9-7-15/h2-9,17H,10-14,22H2,1H3/t17-/m1/s1.
What are the key properties of (2R)-2-amino-3-(4-chlorophenyl)-1-[4-(2-methylsulfonylphenyl)piperazin-1-yl]propan-1-one?
(2R)-2-amino-3-(4-chlorophenyl)-1-[4-(2-methylsulfonylphenyl)piperazin-1-yl]propan-1-one has a molecular weight of 421.95 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-(4-chlorophenyl)-1-[4-(2-methylsulfonylphenyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 58996760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).