N-[4-[3-oxo-3-[4-(pyridin-2-ylmethyl)piperazin-1-yl]prop-1-enyl]phenyl]methanesulfonamide

C20H24N4O3S — CID 51650371

IUPACN-[4-[3-oxo-3-[4-(pyridin-2-ylmethyl)piperazin-1-yl]prop-1-enyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(C=CC(=O)N2CCN(Cc3ccccn3)CC2)cc1
InChIInChI=1S/C20H24N4O3S/c1-28(26,27)22-18-8-5-17(6-9-18)7-10-20(25)24-14-12-23(13-15-24)16-19-4-2-3-11-21-19/h2-11,22H,12-16H2,1H3
InChIKeyKMSULTGHGMERJD-UHFFFAOYSA-N
MW400.50 g/mol
LogP1.81
Rot. Bonds6

About N-[4-[3-oxo-3-[4-(pyridin-2-ylmethyl)piperazin-1-yl]prop-1-enyl]phenyl]methanesulfonamide

N-[4-[3-oxo-3-[4-(pyridin-2-ylmethyl)piperazin-1-yl]prop-1-enyl]phenyl]methanesulfonamide (PubChem CID 51650371) has the molecular formula C20H24N4O3S and a molecular weight of 400.50 g/mol. Its IUPAC name is N-[4-[3-oxo-3-[4-(pyridin-2-ylmethyl)piperazin-1-yl]prop-1-enyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[3-oxo-3-[4-(pyridin-2-ylmethyl)piperazin-1-yl]prop-1-enyl]phenyl]methanesulfonamide
PubChem CID51650371
Molecular FormulaC20H24N4O3S
Molecular Weight400.50 g/mol
Exact Mass400.16
IUPAC NameN-[4-[3-oxo-3-[4-(pyridin-2-ylmethyl)piperazin-1-yl]prop-1-enyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(C=CC(=O)N2CCN(Cc3ccccn3)CC2)cc1
InChIInChI=1S/C20H24N4O3S/c1-28(26,27)22-18-8-5-17(6-9-18)7-10-20(25)24-14-12-23(13-15-24)16-19-4-2-3-11-21-19/h2-11,22H,12-16H2,1H3
InChIKeyKMSULTGHGMERJD-UHFFFAOYSA-N
XLogP1.81
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[4-[3-oxo-3-[4-(pyridin-2-ylmethyl)piperazin-1-yl]prop-1-enyl]phenyl]methanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-[(E)-3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)prop-1-enyl]phenyl]methanesulfonamide
CID 55550228
N-[4-[(E)-3-oxo-3-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]prop-1-enyl]phenyl]methanesulfonamide
CID 31293430
N-[4-[(E)-3-(azepan-1-yl)-3-oxoprop-1-enyl]phenyl]methanesulfonamide
CID 18149857
N-[4-[(E)-3-[4-(2-chlorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]methanesulfonamide
CID 46557565
N-[4-[(E)-3-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-3-oxoprop-1-enyl]phenyl]methanesulfonamide
CID 37280085
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 31915285
(E)-4-(dimethylamino)-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]but-2-en-1-one
CID 166416165
2-[4-[(E)-3-[4-(methanesulfonamido)phenyl]prop-2-enoyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide
CID 55546303
2-(methylamino)-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethanone
CID 54869774
N-[1-[(E)-3-[4-(methanesulfonamido)phenyl]prop-2-enoyl]piperidin-4-yl]benzamide
CID 30297359
3-oxo-3-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propanoic acid
CID 62230248
N-(4-methylphenyl)-4-(pyridin-2-ylmethyl)piperazine-1-carboxamide
CID 17184500

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-oxo-3-[4-(pyridin-2-ylmethyl)piperazin-1-yl]prop-1-enyl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[3-oxo-3-[4-(pyridin-2-ylmethyl)piperazin-1-yl]prop-1-enyl]phenyl]methanesulfonamide (CID 51650371) is N-[4-[3-oxo-3-[4-(pyridin-2-ylmethyl)piperazin-1-yl]prop-1-enyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[3-oxo-3-[4-(pyridin-2-ylmethyl)piperazin-1-yl]prop-1-enyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[3-oxo-3-[4-(pyridin-2-ylmethyl)piperazin-1-yl]prop-1-enyl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1ccc(C=CC(=O)N2CCN(Cc3ccccn3)CC2)cc1.
What is the InChIKey of N-[4-[3-oxo-3-[4-(pyridin-2-ylmethyl)piperazin-1-yl]prop-1-enyl]phenyl]methanesulfonamide?
The InChIKey is KMSULTGHGMERJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3S/c1-28(26,27)22-18-8-5-17(6-9-18)7-10-20(25)24-14-12-23(13-15-24)16-19-4-2-3-11-21-19/h2-11,22H,12-16H2,1H3.
What are the key properties of N-[4-[3-oxo-3-[4-(pyridin-2-ylmethyl)piperazin-1-yl]prop-1-enyl]phenyl]methanesulfonamide?
N-[4-[3-oxo-3-[4-(pyridin-2-ylmethyl)piperazin-1-yl]prop-1-enyl]phenyl]methanesulfonamide has a molecular weight of 400.50 g/mol, XLogP of 1.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-oxo-3-[4-(pyridin-2-ylmethyl)piperazin-1-yl]prop-1-enyl]phenyl]methanesulfonamide is sourced from PubChem (CID 51650371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).