4-methyl-1-[4-[[(2S)-1-(4-methylsulfonylphenyl)propan-2-yl]-propylamino]butyl]piperazin-2-one

C22H37N3O3S — CID 10273876

IUPAC4-methyl-1-[4-[[(2S)-1-(4-methylsulfonylphenyl)propan-2-yl]-propylamino]butyl]piperazin-2-one
SMILESCCCN(CCCCN1CCN(C)CC1=O)[C@@H](C)Cc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C22H37N3O3S/c1-5-12-24(13-6-7-14-25-16-15-23(3)18-22(25)26)19(2)17-20-8-10-21(11-9-20)29(4,27)28/h8-11,19H,5-7,12-18H2,1-4H3/t19-/m0/s1
InChIKeyZJFJORPJZZAMBR-IBGZPJMESA-N
MW423.62 g/mol
LogP2.29
Rot. Bonds11

About 4-methyl-1-[4-[[(2S)-1-(4-methylsulfonylphenyl)propan-2-yl]-propylamino]butyl]piperazin-2-one

4-methyl-1-[4-[[(2S)-1-(4-methylsulfonylphenyl)propan-2-yl]-propylamino]butyl]piperazin-2-one (PubChem CID 10273876) has the molecular formula C22H37N3O3S and a molecular weight of 423.62 g/mol. Its IUPAC name is 4-methyl-1-[4-[[(2S)-1-(4-methylsulfonylphenyl)propan-2-yl]-propylamino]butyl]piperazin-2-one.

Molecular Properties

Compound Name4-methyl-1-[4-[[(2S)-1-(4-methylsulfonylphenyl)propan-2-yl]-propylamino]butyl]piperazin-2-one
PubChem CID10273876
Molecular FormulaC22H37N3O3S
Molecular Weight423.62 g/mol
Exact Mass423.26
IUPAC Name4-methyl-1-[4-[[(2S)-1-(4-methylsulfonylphenyl)propan-2-yl]-propylamino]butyl]piperazin-2-one
SMILESCCCN(CCCCN1CCN(C)CC1=O)[C@@H](C)Cc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C22H37N3O3S/c1-5-12-24(13-6-7-14-25-16-15-23(3)18-22(25)26)19(2)17-20-8-10-21(11-9-20)29(4,27)28/h8-11,19H,5-7,12-18H2,1-4H3/t19-/m0/s1
InChIKeyZJFJORPJZZAMBR-IBGZPJMESA-N
XLogP2.29
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.62
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[4-[[(2S)-1-(4-methylsulfonylphenyl)propan-2-yl]-propylamino]butyl]piperazin-2-one?
The IUPAC name of 4-methyl-1-[4-[[(2S)-1-(4-methylsulfonylphenyl)propan-2-yl]-propylamino]butyl]piperazin-2-one (CID 10273876) is 4-methyl-1-[4-[[(2S)-1-(4-methylsulfonylphenyl)propan-2-yl]-propylamino]butyl]piperazin-2-one.
What is the SMILES notation for 4-methyl-1-[4-[[(2S)-1-(4-methylsulfonylphenyl)propan-2-yl]-propylamino]butyl]piperazin-2-one?
The canonical SMILES for 4-methyl-1-[4-[[(2S)-1-(4-methylsulfonylphenyl)propan-2-yl]-propylamino]butyl]piperazin-2-one is CCCN(CCCCN1CCN(C)CC1=O)[C@@H](C)Cc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 4-methyl-1-[4-[[(2S)-1-(4-methylsulfonylphenyl)propan-2-yl]-propylamino]butyl]piperazin-2-one?
The InChIKey is ZJFJORPJZZAMBR-IBGZPJMESA-N. The full InChI is InChI=1S/C22H37N3O3S/c1-5-12-24(13-6-7-14-25-16-15-23(3)18-22(25)26)19(2)17-20-8-10-21(11-9-20)29(4,27)28/h8-11,19H,5-7,12-18H2,1-4H3/t19-/m0/s1.
What are the key properties of 4-methyl-1-[4-[[(2S)-1-(4-methylsulfonylphenyl)propan-2-yl]-propylamino]butyl]piperazin-2-one?
4-methyl-1-[4-[[(2S)-1-(4-methylsulfonylphenyl)propan-2-yl]-propylamino]butyl]piperazin-2-one has a molecular weight of 423.62 g/mol, XLogP of 2.29, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[4-[[(2S)-1-(4-methylsulfonylphenyl)propan-2-yl]-propylamino]butyl]piperazin-2-one is sourced from PubChem (CID 10273876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).