(2S)-2-amino-1-(4-benzylsulfonylpiperazin-1-yl)-4-methylsulfanylbutan-1-one

C16H25N3O3S2 — CID 119270041

IUPAC(2S)-2-amino-1-(4-benzylsulfonylpiperazin-1-yl)-4-methylsulfanylbutan-1-one
SMILESCSCC[C@H](N)C(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C16H25N3O3S2/c1-23-12-7-15(17)16(20)18-8-10-19(11-9-18)24(21,22)13-14-5-3-2-4-6-14/h2-6,15H,7-13,17H2,1H3/t15-/m0/s1
InChIKeyQFMDEYAEKNTLPB-HNNXBMFYSA-N
MW371.53 g/mol
LogP0.74
Rot. Bonds7

About (2S)-2-amino-1-(4-benzylsulfonylpiperazin-1-yl)-4-methylsulfanylbutan-1-one

(2S)-2-amino-1-(4-benzylsulfonylpiperazin-1-yl)-4-methylsulfanylbutan-1-one (PubChem CID 119270041) has the molecular formula C16H25N3O3S2 and a molecular weight of 371.53 g/mol. Its IUPAC name is (2S)-2-amino-1-(4-benzylsulfonylpiperazin-1-yl)-4-methylsulfanylbutan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-(4-benzylsulfonylpiperazin-1-yl)-4-methylsulfanylbutan-1-one
PubChem CID119270041
Molecular FormulaC16H25N3O3S2
Molecular Weight371.53 g/mol
Exact Mass371.13
IUPAC Name(2S)-2-amino-1-(4-benzylsulfonylpiperazin-1-yl)-4-methylsulfanylbutan-1-one
SMILESCSCC[C@H](N)C(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C16H25N3O3S2/c1-23-12-7-15(17)16(20)18-8-10-19(11-9-18)24(21,22)13-14-5-3-2-4-6-14/h2-6,15H,7-13,17H2,1H3/t15-/m0/s1
InChIKeyQFMDEYAEKNTLPB-HNNXBMFYSA-N
XLogP0.74
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.53
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-2-amino-1-(4-benzylsulfonylpiperazin-1-yl)-4-methylsulfanylbutan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-1-(4-benzylsulfonylpiperazin-1-yl)propan-1-one
CID 119270045
(2S)-2-amino-4-methylsulfanyl-1-(4-phenylpiperazin-1-yl)butan-1-one
CID 22691873
1-(4-benzylsulfonylpiperazin-1-yl)-2-ethylbutan-1-one
CID 78779180
(2S)-2-amino-1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]-4-methylsulfanylbutan-1-one
CID 119879988
1-(2-amino-4-methylsulfanylbutanoyl)-N-benzylpiperidine-4-carboxamide
CID 119273087
(2R)-2-amino-1-(4-methylsulfonylpiperazin-1-yl)-3-phenylpropan-1-one
CID 78984747
(2S)-2-amino-4-methylsulfanyl-1-(4-phenoxypiperidin-1-yl)butan-1-one
CID 61177928
1-(4-benzylsulfonylpiperazin-1-yl)-2-(diethylamino)-2-phenylethanone
CID 56538250
2-(4-benzylsulfonylpiperazin-1-yl)-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 24654199
4-(2-amino-3-phenylpropanoyl)piperazine-1-sulfonamide;hydrochloride
CID 119277565
(2R)-2-amino-1-[4-(4-hydroxyphenyl)piperazin-1-yl]-4-methylsulfanylbutan-1-one
CID 104907576
2-[[1-(2-amino-4-methylsulfanylbutanoyl)piperidine-4-carbonyl]amino]-3-phenylpropanoic acid
CID 3805780

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-(4-benzylsulfonylpiperazin-1-yl)-4-methylsulfanylbutan-1-one?
The IUPAC name of (2S)-2-amino-1-(4-benzylsulfonylpiperazin-1-yl)-4-methylsulfanylbutan-1-one (CID 119270041) is (2S)-2-amino-1-(4-benzylsulfonylpiperazin-1-yl)-4-methylsulfanylbutan-1-one.
What is the SMILES notation for (2S)-2-amino-1-(4-benzylsulfonylpiperazin-1-yl)-4-methylsulfanylbutan-1-one?
The canonical SMILES for (2S)-2-amino-1-(4-benzylsulfonylpiperazin-1-yl)-4-methylsulfanylbutan-1-one is CSCC[C@H](N)C(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1.
What is the InChIKey of (2S)-2-amino-1-(4-benzylsulfonylpiperazin-1-yl)-4-methylsulfanylbutan-1-one?
The InChIKey is QFMDEYAEKNTLPB-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H25N3O3S2/c1-23-12-7-15(17)16(20)18-8-10-19(11-9-18)24(21,22)13-14-5-3-2-4-6-14/h2-6,15H,7-13,17H2,1H3/t15-/m0/s1.
What are the key properties of (2S)-2-amino-1-(4-benzylsulfonylpiperazin-1-yl)-4-methylsulfanylbutan-1-one?
(2S)-2-amino-1-(4-benzylsulfonylpiperazin-1-yl)-4-methylsulfanylbutan-1-one has a molecular weight of 371.53 g/mol, XLogP of 0.74, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-(4-benzylsulfonylpiperazin-1-yl)-4-methylsulfanylbutan-1-one is sourced from PubChem (CID 119270041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).