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

C19H22N4O3S — CID 55550228

IUPACN-[4-[(E)-3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)prop-1-enyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(/C=C/C(=O)N2CCN(c3ccccn3)CC2)cc1
InChIInChI=1S/C19H22N4O3S/c1-27(25,26)21-17-8-5-16(6-9-17)7-10-19(24)23-14-12-22(13-15-23)18-4-2-3-11-20-18/h2-11,21H,12-15H2,1H3/b10-7+
InChIKeyVBMXXCYUGYUATN-JXMROGBWSA-N
MW386.48 g/mol
LogP1.82
Rot. Bonds5

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

N-[4-[(E)-3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)prop-1-enyl]phenyl]methanesulfonamide (PubChem CID 55550228) has the molecular formula C19H22N4O3S and a molecular weight of 386.48 g/mol. Its IUPAC name is N-[4-[(E)-3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)prop-1-enyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[(E)-3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)prop-1-enyl]phenyl]methanesulfonamide
PubChem CID55550228
Molecular FormulaC19H22N4O3S
Molecular Weight386.48 g/mol
Exact Mass386.14
IUPAC NameN-[4-[(E)-3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)prop-1-enyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(/C=C/C(=O)N2CCN(c3ccccn3)CC2)cc1
InChIInChI=1S/C19H22N4O3S/c1-27(25,26)21-17-8-5-16(6-9-17)7-10-19(24)23-14-12-22(13-15-23)18-4-2-3-11-20-18/h2-11,21H,12-15H2,1H3/b10-7+
InChIKeyVBMXXCYUGYUATN-JXMROGBWSA-N
XLogP1.82
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.48
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[3-oxo-3-[4-(pyridin-2-ylmethyl)piperazin-1-yl]prop-1-enyl]phenyl]methanesulfonamide
CID 51650371
N-[4-[(E)-3-[4-(2-chlorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]methanesulfonamide
CID 46557565
(E)-3-[4-[(tert-butylamino)methyl]phenyl]-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 59768389
N-[4-[(E)-3-(azepan-1-yl)-3-oxoprop-1-enyl]phenyl]methanesulfonamide
CID 18149857
3-(3-bromophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 4076573
N-(furan-2-ylmethyl)-4-[(E)-3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)prop-1-enyl]benzenesulfonamide
CID 17459740
N-[1-[(E)-3-[4-(methanesulfonamido)phenyl]prop-2-enoyl]piperidin-4-yl]benzamide
CID 30297359
(E)-3-(2-chlorophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 966115
N-[4-[(E)-3-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-3-oxoprop-1-enyl]phenyl]methanesulfonamide
CID 55963245
(E)-3-(4-propan-2-ylphenyl)-1-[3-(4-pyridin-2-ylpiperazin-1-yl)azetidin-1-yl]prop-2-en-1-one
CID 68782006
4,4,4-trifluoro-1-(4-pyridin-2-ylpiperazin-1-yl)but-2-en-1-one
CID 68640623
(E)-3-(4-methylphenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 896401

Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)prop-1-enyl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[(E)-3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)prop-1-enyl]phenyl]methanesulfonamide (CID 55550228) is N-[4-[(E)-3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)prop-1-enyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[(E)-3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)prop-1-enyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[(E)-3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)prop-1-enyl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1ccc(/C=C/C(=O)N2CCN(c3ccccn3)CC2)cc1.
What is the InChIKey of N-[4-[(E)-3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)prop-1-enyl]phenyl]methanesulfonamide?
The InChIKey is VBMXXCYUGYUATN-JXMROGBWSA-N. The full InChI is InChI=1S/C19H22N4O3S/c1-27(25,26)21-17-8-5-16(6-9-17)7-10-19(24)23-14-12-22(13-15-23)18-4-2-3-11-20-18/h2-11,21H,12-15H2,1H3/b10-7+.
What are the key properties of N-[4-[(E)-3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)prop-1-enyl]phenyl]methanesulfonamide?
N-[4-[(E)-3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)prop-1-enyl]phenyl]methanesulfonamide has a molecular weight of 386.48 g/mol, XLogP of 1.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)prop-1-enyl]phenyl]methanesulfonamide is sourced from PubChem (CID 55550228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).