2-methyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-pentylbenzenesulfonamide

C19H31N3O3S — CID 50776046

IUPAC2-methyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-pentylbenzenesulfonamide
SMILESCCCCCN(CCC(=O)N1CCNCC1)S(=O)(=O)c1ccccc1C
InChIInChI=1S/C19H31N3O3S/c1-3-4-7-13-22(14-10-19(23)21-15-11-20-12-16-21)26(24,25)18-9-6-5-8-17(18)2/h5-6,8-9,20H,3-4,7,10-16H2,1-2H3
InChIKeyZVGJROKWMUKVLH-UHFFFAOYSA-N
MW381.54 g/mol
LogP2.00
Rot. Bonds9

About 2-methyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-pentylbenzenesulfonamide

2-methyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-pentylbenzenesulfonamide (PubChem CID 50776046) has the molecular formula C19H31N3O3S and a molecular weight of 381.54 g/mol. Its IUPAC name is 2-methyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-pentylbenzenesulfonamide.

Molecular Properties

Compound Name2-methyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-pentylbenzenesulfonamide
PubChem CID50776046
Molecular FormulaC19H31N3O3S
Molecular Weight381.54 g/mol
Exact Mass381.21
IUPAC Name2-methyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-pentylbenzenesulfonamide
SMILESCCCCCN(CCC(=O)N1CCNCC1)S(=O)(=O)c1ccccc1C
InChIInChI=1S/C19H31N3O3S/c1-3-4-7-13-22(14-10-19(23)21-15-11-20-12-16-21)26(24,25)18-9-6-5-8-17(18)2/h5-6,8-9,20H,3-4,7,10-16H2,1-2H3
InChIKeyZVGJROKWMUKVLH-UHFFFAOYSA-N
XLogP2.00
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.54
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethyl]-2-methyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 98746975
N-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethyl]-2-methyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 93056298
2-methyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(3-propan-2-yloxypropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146056648
N-(3-oxo-3-piperazin-1-ylpropyl)-N-propylbenzenesulfonamide
CID 50775970
N-butyl-2,4,6-trimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 50776101
N-benzyl-2-methyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 20934319
N-butyl-2,4-dimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 20934409
2,5-dimethyl-N-(2-oxo-2-piperazin-1-ylethyl)-N-propylbenzenesulfonamide
CID 50788516
4-(2-methylpropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)-N-pentylbenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146056500
N-butyl-N-(3-oxo-3-piperazin-1-ylpropyl)thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid
CID 146056690
4-ethoxy-N-(3-oxo-3-piperazin-1-ylpropyl)-N-propylbenzenesulfonamide
CID 50776125
4-methyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-propylbenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146056610

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-pentylbenzenesulfonamide?
The IUPAC name of 2-methyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-pentylbenzenesulfonamide (CID 50776046) is 2-methyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-pentylbenzenesulfonamide.
What is the SMILES notation for 2-methyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-pentylbenzenesulfonamide?
The canonical SMILES for 2-methyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-pentylbenzenesulfonamide is CCCCCN(CCC(=O)N1CCNCC1)S(=O)(=O)c1ccccc1C.
What is the InChIKey of 2-methyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-pentylbenzenesulfonamide?
The InChIKey is ZVGJROKWMUKVLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O3S/c1-3-4-7-13-22(14-10-19(23)21-15-11-20-12-16-21)26(24,25)18-9-6-5-8-17(18)2/h5-6,8-9,20H,3-4,7,10-16H2,1-2H3.
What are the key properties of 2-methyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-pentylbenzenesulfonamide?
2-methyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-pentylbenzenesulfonamide has a molecular weight of 381.54 g/mol, XLogP of 2.00, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-pentylbenzenesulfonamide is sourced from PubChem (CID 50776046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).