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

C21H35N3O3S — CID 10158444

IUPAC1-[4-[1-(4-methylsulfonylphenyl)propan-2-yl-propylamino]butyl]piperazin-2-one
SMILESCCCN(CCCCN1CCNCC1=O)C(C)Cc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C21H35N3O3S/c1-4-12-23(13-5-6-14-24-15-11-22-17-21(24)25)18(2)16-19-7-9-20(10-8-19)28(3,26)27/h7-10,18,22H,4-6,11-17H2,1-3H3
InChIKeyHYUBNQSZFAEMLY-UHFFFAOYSA-N
MW409.60 g/mol
LogP1.95
Rot. Bonds11

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

1-[4-[1-(4-methylsulfonylphenyl)propan-2-yl-propylamino]butyl]piperazin-2-one (PubChem CID 10158444) has the molecular formula C21H35N3O3S and a molecular weight of 409.60 g/mol. Its IUPAC name is 1-[4-[1-(4-methylsulfonylphenyl)propan-2-yl-propylamino]butyl]piperazin-2-one.

Molecular Properties

Compound Name1-[4-[1-(4-methylsulfonylphenyl)propan-2-yl-propylamino]butyl]piperazin-2-one
PubChem CID10158444
Molecular FormulaC21H35N3O3S
Molecular Weight409.60 g/mol
Exact Mass409.24
IUPAC Name1-[4-[1-(4-methylsulfonylphenyl)propan-2-yl-propylamino]butyl]piperazin-2-one
SMILESCCCN(CCCCN1CCNCC1=O)C(C)Cc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C21H35N3O3S/c1-4-12-23(13-5-6-14-24-15-11-22-17-21(24)25)18(2)16-19-7-9-20(10-8-19)28(3,26)27/h7-10,18,22H,4-6,11-17H2,1-3H3
InChIKeyHYUBNQSZFAEMLY-UHFFFAOYSA-N
XLogP1.95
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.60
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(S)-2-Amino-N-((S,E)-5-phenyl-1-(phenylsulfonyl)pent-1-en-3-yl)pentanamide
CID 23643986
N-{2-[4-(aminosulfonyl)phenyl]ethyl}-2-azepan-1-ylacetamide
CID 2500491
N-cyclopropyl-2-[2-(4-sulfamoylphenyl)ethylamino]acetamide
CID 2560197
2-piperidin-1-yl-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 2697426
3-[(4-methylphenyl)sulfonyl]-N-(2-phenylethyl)propanamide
CID 16392441
4-Methyl-N-(2-oxo-2-piperidin-1-yl-ethyl)-benzenesulfonamide
CID 751041
N-cyclohexyl-3-(4-methylphenyl)sulfonylpropanamide
CID 759090
(S)-2-Amino-N-((S,E)-5-phenyl-1-(phenylsulfonyl)pent-1-en-3-yl)propanamide
CID 10384666
N-{(1r)-3-Phenyl-1-[2-(Phenylsulfonyl)ethyl]propyl}-N~2~-(Piperazin-1-Ylcarbonyl)-L-Leucinamide
CID 23585968
2-{[(4-Methylphenyl)sulfonyl]amino}-1-(4-methylpiperidyl)ethan-1-one
CID 801369
N~1~-cycloheptyl-N~2~-[(4-methylphenyl)sulfonyl]glycinamide
CID 894193
N-cyclopentyl-N~2~-ethyl-N~2~-[(4-methylphenyl)sulfonyl]glycinamide
CID 974010

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(4-methylsulfonylphenyl)propan-2-yl-propylamino]butyl]piperazin-2-one?
The IUPAC name of 1-[4-[1-(4-methylsulfonylphenyl)propan-2-yl-propylamino]butyl]piperazin-2-one (CID 10158444) is 1-[4-[1-(4-methylsulfonylphenyl)propan-2-yl-propylamino]butyl]piperazin-2-one.
What is the SMILES notation for 1-[4-[1-(4-methylsulfonylphenyl)propan-2-yl-propylamino]butyl]piperazin-2-one?
The canonical SMILES for 1-[4-[1-(4-methylsulfonylphenyl)propan-2-yl-propylamino]butyl]piperazin-2-one is CCCN(CCCCN1CCNCC1=O)C(C)Cc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 1-[4-[1-(4-methylsulfonylphenyl)propan-2-yl-propylamino]butyl]piperazin-2-one?
The InChIKey is HYUBNQSZFAEMLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3O3S/c1-4-12-23(13-5-6-14-24-15-11-22-17-21(24)25)18(2)16-19-7-9-20(10-8-19)28(3,26)27/h7-10,18,22H,4-6,11-17H2,1-3H3.
What are the key properties of 1-[4-[1-(4-methylsulfonylphenyl)propan-2-yl-propylamino]butyl]piperazin-2-one?
1-[4-[1-(4-methylsulfonylphenyl)propan-2-yl-propylamino]butyl]piperazin-2-one has a molecular weight of 409.60 g/mol, XLogP of 1.95, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-(4-methylsulfonylphenyl)propan-2-yl-propylamino]butyl]piperazin-2-one is sourced from PubChem (CID 10158444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).