N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-N-cyclobutyl-1-phenylmethanesulfonamide

C24H31N3O3S — CID 86690644

IUPACN-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-N-cyclobutyl-1-phenylmethanesulfonamide
SMILESCC(=O)N1CCN(c2ccc(CN(C3CCC3)S(=O)(=O)Cc3ccccc3)cc2)CC1
InChIInChI=1S/C24H31N3O3S/c1-20(28)25-14-16-26(17-15-25)23-12-10-21(11-13-23)18-27(24-8-5-9-24)31(29,30)19-22-6-3-2-4-7-22/h2-4,6-7,10-13,24H,5,8-9,14-19H2,1H3
InChIKeyKIHDXHLXSMPQSN-UHFFFAOYSA-N
MW441.60 g/mol
LogP3.24
Rot. Bonds7

About N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-N-cyclobutyl-1-phenylmethanesulfonamide

N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-N-cyclobutyl-1-phenylmethanesulfonamide (PubChem CID 86690644) has the molecular formula C24H31N3O3S and a molecular weight of 441.60 g/mol. Its IUPAC name is N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-N-cyclobutyl-1-phenylmethanesulfonamide.

Molecular Properties

Compound NameN-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-N-cyclobutyl-1-phenylmethanesulfonamide
PubChem CID86690644
Molecular FormulaC24H31N3O3S
Molecular Weight441.60 g/mol
Exact Mass441.21
IUPAC NameN-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-N-cyclobutyl-1-phenylmethanesulfonamide
SMILESCC(=O)N1CCN(c2ccc(CN(C3CCC3)S(=O)(=O)Cc3ccccc3)cc2)CC1
InChIInChI=1S/C24H31N3O3S/c1-20(28)25-14-16-26(17-15-25)23-12-10-21(11-13-23)18-27(24-8-5-9-24)31(29,30)19-22-6-3-2-4-7-22/h2-4,6-7,10-13,24H,5,8-9,14-19H2,1H3
InChIKeyKIHDXHLXSMPQSN-UHFFFAOYSA-N
XLogP3.24
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.60
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-[4-(4-Acetylpiperazin-1-Yl)-2-Fluorobenzyl]-N-Cyclobutylbenzenesulfonamide
CID 86346644
N-[4-(4-Acetylpiperazin-1-Yl)benzyl]-N-(2-Methylpropyl)-1-Phenylmethanesulfonamide
CID 86346645
Gne-3500
CID 122379290
1-(Benzylsulfonyl)-4-phenylpiperazine
CID 871639
N-[2-(4-benzyl-1-piperazinyl)-2-oxoethyl]-N-(3-fluorophenyl)methanesulfonamide
CID 989253
N-[2-(3,4-dihydro-2(1H)-isoquinolinyl)-2-oxoethyl]-N-(4-methylphenyl)methanesulfonamide
CID 1000778
N-[2-(4-Benzyl-piperazin-1-yl)-2-oxo-ethyl]-N-(4-isopropyl-phenyl)-methanesulfonamide
CID 1135728
N-(1-Methyl-2-oxo-2-pyrrolidin-1-yl-ethyl)-N-p-tolyl-methanesulfonamide
CID 3158631
2-(Benzylthio)-1-(4-phenylpiperazin-1-yl)ethanone
CID 882075
N,N-dibenzyl-2-[N-(dimethylsulfamoyl)anilino]acetamide
CID 2302024
N,N-Diethyl-2-[(4-ethyl-benzenesulfonyl)-p-tolyl-amino]-acetamide
CID 10475401
N-phenyl-N-[1-(2-phenylethyl)piperidin-3-yl]propanamide
CID 12741870

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-N-cyclobutyl-1-phenylmethanesulfonamide?
The IUPAC name of N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-N-cyclobutyl-1-phenylmethanesulfonamide (CID 86690644) is N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-N-cyclobutyl-1-phenylmethanesulfonamide.
What is the SMILES notation for N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-N-cyclobutyl-1-phenylmethanesulfonamide?
The canonical SMILES for N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-N-cyclobutyl-1-phenylmethanesulfonamide is CC(=O)N1CCN(c2ccc(CN(C3CCC3)S(=O)(=O)Cc3ccccc3)cc2)CC1.
What is the InChIKey of N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-N-cyclobutyl-1-phenylmethanesulfonamide?
The InChIKey is KIHDXHLXSMPQSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O3S/c1-20(28)25-14-16-26(17-15-25)23-12-10-21(11-13-23)18-27(24-8-5-9-24)31(29,30)19-22-6-3-2-4-7-22/h2-4,6-7,10-13,24H,5,8-9,14-19H2,1H3.
What are the key properties of N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-N-cyclobutyl-1-phenylmethanesulfonamide?
N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-N-cyclobutyl-1-phenylmethanesulfonamide has a molecular weight of 441.60 g/mol, XLogP of 3.24, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-N-cyclobutyl-1-phenylmethanesulfonamide is sourced from PubChem (CID 86690644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).