N-(3-cyanophenyl)-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]methanesulfonamide

C16H22N4O3S — CID 113146833

IUPACN-(3-cyanophenyl)-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]methanesulfonamide
SMILESCN1CCN(C(=O)CCN(c2cccc(C#N)c2)S(C)(=O)=O)CC1
InChIInChI=1S/C16H22N4O3S/c1-18-8-10-19(11-9-18)16(21)6-7-20(24(2,22)23)15-5-3-4-14(12-15)13-17/h3-5,12H,6-11H2,1-2H3
InChIKeyVOBPHDVSKMOYGX-UHFFFAOYSA-N
MW350.44 g/mol
LogP0.49
Rot. Bonds5

About N-(3-cyanophenyl)-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]methanesulfonamide

N-(3-cyanophenyl)-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]methanesulfonamide (PubChem CID 113146833) has the molecular formula C16H22N4O3S and a molecular weight of 350.44 g/mol. Its IUPAC name is N-(3-cyanophenyl)-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]methanesulfonamide.

Molecular Properties

Compound NameN-(3-cyanophenyl)-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]methanesulfonamide
PubChem CID113146833
Molecular FormulaC16H22N4O3S
Molecular Weight350.44 g/mol
Exact Mass350.14
IUPAC NameN-(3-cyanophenyl)-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]methanesulfonamide
SMILESCN1CCN(C(=O)CCN(c2cccc(C#N)c2)S(C)(=O)=O)CC1
InChIInChI=1S/C16H22N4O3S/c1-18-8-10-19(11-9-18)16(21)6-7-20(24(2,22)23)15-5-3-4-14(12-15)13-17/h3-5,12H,6-11H2,1-2H3
InChIKeyVOBPHDVSKMOYGX-UHFFFAOYSA-N
XLogP0.49
TPSA84.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 50.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-cyanophenyl)-N-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]methanesulfonamide
CID 31256314
N-(3-cyanophenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]methanesulfonamide
CID 113157289
3-(3-cyano-N-methylsulfonylanilino)-N-(3-cyanophenyl)propanamide
CID 113146923
3-(3-cyano-N-methylsulfonylanilino)-N-cyclopentylpropanamide
CID 113146821
N-[3-(azepan-1-yl)-3-oxopropyl]-N-(3-fluorophenyl)methanesulfonamide
CID 113145953
N-[4-[[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-methylsulfonylamino]phenyl]acetamide
CID 113145517
N-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-N-(3-fluorophenyl)methanesulfonamide
CID 113145908
N-(3-methylphenyl)-N-(3-morpholin-4-yl-3-oxopropyl)methanesulfonamide
CID 113141742
N-(2-ethyl-6-methylphenyl)-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]methanesulfonamide
CID 113142905
N-(3-oxo-3-pyrrolidin-1-ylpropyl)-N-[3-(trifluoromethyl)phenyl]methanesulfonamide
CID 113145245
3-(3-cyano-N-methylsulfonylanilino)-N-(4-fluorophenyl)propanamide
CID 113146899
N-[2-(3-cyano-N-methylsulfonylanilino)ethyl]-2-methylpropanamide
CID 113072223

Frequently Asked Questions

What is the IUPAC name of N-(3-cyanophenyl)-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]methanesulfonamide?
The IUPAC name of N-(3-cyanophenyl)-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]methanesulfonamide (CID 113146833) is N-(3-cyanophenyl)-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]methanesulfonamide.
What is the SMILES notation for N-(3-cyanophenyl)-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]methanesulfonamide?
The canonical SMILES for N-(3-cyanophenyl)-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]methanesulfonamide is CN1CCN(C(=O)CCN(c2cccc(C#N)c2)S(C)(=O)=O)CC1.
What is the InChIKey of N-(3-cyanophenyl)-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]methanesulfonamide?
The InChIKey is VOBPHDVSKMOYGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O3S/c1-18-8-10-19(11-9-18)16(21)6-7-20(24(2,22)23)15-5-3-4-14(12-15)13-17/h3-5,12H,6-11H2,1-2H3.
What are the key properties of N-(3-cyanophenyl)-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]methanesulfonamide?
N-(3-cyanophenyl)-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]methanesulfonamide has a molecular weight of 350.44 g/mol, XLogP of 0.49, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanophenyl)-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]methanesulfonamide is sourced from PubChem (CID 113146833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).