N-[3-(4-formylpiperazin-1-yl)-3-oxopropyl]-N-(2-methylphenyl)methanesulfonamide

C16H23N3O4S — CID 113141610

IUPACN-[3-(4-formylpiperazin-1-yl)-3-oxopropyl]-N-(2-methylphenyl)methanesulfonamide
SMILESCc1ccccc1N(CCC(=O)N1CCN(C=O)CC1)S(C)(=O)=O
InChIInChI=1S/C16H23N3O4S/c1-14-5-3-4-6-15(14)19(24(2,22)23)8-7-16(21)18-11-9-17(13-20)10-12-18/h3-6,13H,7-12H2,1-2H3
InChIKeyKIIVYVBOWXBJLL-UHFFFAOYSA-N
MW353.44 g/mol
LogP0.45
Rot. Bonds6

About N-[3-(4-formylpiperazin-1-yl)-3-oxopropyl]-N-(2-methylphenyl)methanesulfonamide

N-[3-(4-formylpiperazin-1-yl)-3-oxopropyl]-N-(2-methylphenyl)methanesulfonamide (PubChem CID 113141610) has the molecular formula C16H23N3O4S and a molecular weight of 353.44 g/mol. Its IUPAC name is N-[3-(4-formylpiperazin-1-yl)-3-oxopropyl]-N-(2-methylphenyl)methanesulfonamide.

Molecular Properties

Compound NameN-[3-(4-formylpiperazin-1-yl)-3-oxopropyl]-N-(2-methylphenyl)methanesulfonamide
PubChem CID113141610
Molecular FormulaC16H23N3O4S
Molecular Weight353.44 g/mol
Exact Mass353.14
IUPAC NameN-[3-(4-formylpiperazin-1-yl)-3-oxopropyl]-N-(2-methylphenyl)methanesulfonamide
SMILESCc1ccccc1N(CCC(=O)N1CCN(C=O)CC1)S(C)(=O)=O
InChIInChI=1S/C16H23N3O4S/c1-14-5-3-4-6-15(14)19(24(2,22)23)8-7-16(21)18-11-9-17(13-20)10-12-18/h3-6,13H,7-12H2,1-2H3
InChIKeyKIIVYVBOWXBJLL-UHFFFAOYSA-N
XLogP0.45
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2,6-difluorophenyl)-N-[3-(4-formylpiperazin-1-yl)-3-oxopropyl]methanesulfonamide
CID 113147118
N-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-N-(2,3-dimethylphenyl)methanesulfonamide
CID 113142578
N-(2-methylphenyl)-N-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]methanesulfonamide
CID 113141653
N-(2-bromophenyl)-N-(3-oxo-3-piperidin-1-ylpropyl)methanesulfonamide
CID 113146031
N-[3-(azepan-1-yl)-3-oxopropyl]-N-(2,4-dimethylphenyl)methanesulfonamide
CID 113142063
N-(3-chloro-2-methylphenyl)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)methanesulfonamide
CID 113143965
N-(2-ethoxyphenyl)-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]methanesulfonamide
CID 113144795
ethyl 2-[[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-methylsulfonylamino]benzoate
CID 113146688
N-(2-tert-butylphenyl)-N-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]methanesulfonamide
CID 113143308
N-[2-[4-(2-hydroxybenzoyl)piperazin-1-yl]-2-oxoethyl]-N-(2-methylphenyl)methanesulfonamide
CID 55850341
N-(5-chloro-2-methylphenyl)-N-(3-oxo-3-piperidin-1-ylpropyl)methanesulfonamide
CID 113144037
ethyl 2-[methylsulfonyl-(3-oxo-3-piperidin-1-ylpropyl)amino]benzoate
CID 113146683

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-formylpiperazin-1-yl)-3-oxopropyl]-N-(2-methylphenyl)methanesulfonamide?
The IUPAC name of N-[3-(4-formylpiperazin-1-yl)-3-oxopropyl]-N-(2-methylphenyl)methanesulfonamide (CID 113141610) is N-[3-(4-formylpiperazin-1-yl)-3-oxopropyl]-N-(2-methylphenyl)methanesulfonamide.
What is the SMILES notation for N-[3-(4-formylpiperazin-1-yl)-3-oxopropyl]-N-(2-methylphenyl)methanesulfonamide?
The canonical SMILES for N-[3-(4-formylpiperazin-1-yl)-3-oxopropyl]-N-(2-methylphenyl)methanesulfonamide is Cc1ccccc1N(CCC(=O)N1CCN(C=O)CC1)S(C)(=O)=O.
What is the InChIKey of N-[3-(4-formylpiperazin-1-yl)-3-oxopropyl]-N-(2-methylphenyl)methanesulfonamide?
The InChIKey is KIIVYVBOWXBJLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O4S/c1-14-5-3-4-6-15(14)19(24(2,22)23)8-7-16(21)18-11-9-17(13-20)10-12-18/h3-6,13H,7-12H2,1-2H3.
What are the key properties of N-[3-(4-formylpiperazin-1-yl)-3-oxopropyl]-N-(2-methylphenyl)methanesulfonamide?
N-[3-(4-formylpiperazin-1-yl)-3-oxopropyl]-N-(2-methylphenyl)methanesulfonamide has a molecular weight of 353.44 g/mol, XLogP of 0.45, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-formylpiperazin-1-yl)-3-oxopropyl]-N-(2-methylphenyl)methanesulfonamide is sourced from PubChem (CID 113141610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).