(2S)-N-[(4-methylphenyl)methyl]-2-(4-methylsulfonylpiperazin-1-yl)propanamide

C16H25N3O3S — CID 31873600

IUPAC(2S)-N-[(4-methylphenyl)methyl]-2-(4-methylsulfonylpiperazin-1-yl)propanamide
SMILESCc1ccc(CNC(=O)[C@H](C)N2CCN(S(C)(=O)=O)CC2)cc1
InChIInChI=1S/C16H25N3O3S/c1-13-4-6-15(7-5-13)12-17-16(20)14(2)18-8-10-19(11-9-18)23(3,21)22/h4-7,14H,8-12H2,1-3H3,(H,17,20)/t14-/m0/s1
InChIKeyAFSIVPQDNYGZIR-AWEZNQCLSA-N
MW339.46 g/mol
LogP0.58
Rot. Bonds5

About (2S)-N-[(4-methylphenyl)methyl]-2-(4-methylsulfonylpiperazin-1-yl)propanamide

(2S)-N-[(4-methylphenyl)methyl]-2-(4-methylsulfonylpiperazin-1-yl)propanamide (PubChem CID 31873600) has the molecular formula C16H25N3O3S and a molecular weight of 339.46 g/mol. Its IUPAC name is (2S)-N-[(4-methylphenyl)methyl]-2-(4-methylsulfonylpiperazin-1-yl)propanamide.

Molecular Properties

Compound Name(2S)-N-[(4-methylphenyl)methyl]-2-(4-methylsulfonylpiperazin-1-yl)propanamide
PubChem CID31873600
Molecular FormulaC16H25N3O3S
Molecular Weight339.46 g/mol
Exact Mass339.16
IUPAC Name(2S)-N-[(4-methylphenyl)methyl]-2-(4-methylsulfonylpiperazin-1-yl)propanamide
SMILESCc1ccc(CNC(=O)[C@H](C)N2CCN(S(C)(=O)=O)CC2)cc1
InChIInChI=1S/C16H25N3O3S/c1-13-4-6-15(7-5-13)12-17-16(20)14(2)18-8-10-19(11-9-18)23(3,21)22/h4-7,14H,8-12H2,1-3H3,(H,17,20)/t14-/m0/s1
InChIKeyAFSIVPQDNYGZIR-AWEZNQCLSA-N
XLogP0.58
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-methylphenyl)methyl]-2-thiomorpholin-4-ylpropanamide
CID 86993654
2-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[(4-methylphenyl)methyl]propanamide
CID 110880118
(2R)-N-[(4-methoxyphenyl)methyl]-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]propanamide
CID 26709367
2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-[(4-fluorophenyl)methyl]propanamide
CID 46674705
2-[4-(2-hydroxyphenyl)piperazin-1-yl]-N-[(4-methylphenyl)methyl]propanamide
CID 17450172
(2R)-N-[(4-methylphenyl)methyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 9445607
(2S)-N-[(4-fluorophenyl)methyl]-2-[4-[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]piperazin-1-yl]propanamide
CID 30958923
(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(4-methylphenyl)methyl]propanamide
CID 9248441
(2R)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-[(4-methylphenyl)methyl]propanamide
CID 30172650
2-[4-(3-methoxyphenyl)piperazin-1-yl]-N-[(4-methylphenyl)methyl]propanamide
CID 46561331
(2R)-N-[(4-methylphenyl)methyl]-2-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]propanamide
CID 25487651
2-[4-[2-(4-fluorophenoxy)acetyl]piperazin-1-yl]-N-[(4-methylphenyl)methyl]propanamide
CID 78877519

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(4-methylphenyl)methyl]-2-(4-methylsulfonylpiperazin-1-yl)propanamide?
The IUPAC name of (2S)-N-[(4-methylphenyl)methyl]-2-(4-methylsulfonylpiperazin-1-yl)propanamide (CID 31873600) is (2S)-N-[(4-methylphenyl)methyl]-2-(4-methylsulfonylpiperazin-1-yl)propanamide.
What is the SMILES notation for (2S)-N-[(4-methylphenyl)methyl]-2-(4-methylsulfonylpiperazin-1-yl)propanamide?
The canonical SMILES for (2S)-N-[(4-methylphenyl)methyl]-2-(4-methylsulfonylpiperazin-1-yl)propanamide is Cc1ccc(CNC(=O)[C@H](C)N2CCN(S(C)(=O)=O)CC2)cc1.
What is the InChIKey of (2S)-N-[(4-methylphenyl)methyl]-2-(4-methylsulfonylpiperazin-1-yl)propanamide?
The InChIKey is AFSIVPQDNYGZIR-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H25N3O3S/c1-13-4-6-15(7-5-13)12-17-16(20)14(2)18-8-10-19(11-9-18)23(3,21)22/h4-7,14H,8-12H2,1-3H3,(H,17,20)/t14-/m0/s1.
What are the key properties of (2S)-N-[(4-methylphenyl)methyl]-2-(4-methylsulfonylpiperazin-1-yl)propanamide?
(2S)-N-[(4-methylphenyl)methyl]-2-(4-methylsulfonylpiperazin-1-yl)propanamide has a molecular weight of 339.46 g/mol, XLogP of 0.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(4-methylphenyl)methyl]-2-(4-methylsulfonylpiperazin-1-yl)propanamide is sourced from PubChem (CID 31873600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).