N-[2-(4-isoquinolin-5-ylsulfonylpiperazin-1-yl)-2-oxoethyl]prop-2-enamide

C18H20N4O4S — CID 166412324

IUPACN-[2-(4-isoquinolin-5-ylsulfonylpiperazin-1-yl)-2-oxoethyl]prop-2-enamide
SMILESC=CC(=O)NCC(=O)N1CCN(S(=O)(=O)c2cccc3cnccc23)CC1
InChIInChI=1S/C18H20N4O4S/c1-2-17(23)20-13-18(24)21-8-10-22(11-9-21)27(25,26)16-5-3-4-14-12-19-7-6-15(14)16/h2-7,12H,1,8-11,13H2,(H,20,23)
InChIKeyOYHFERSIKOVKPV-UHFFFAOYSA-N
MW388.45 g/mol
LogP0.37
Rot. Bonds5

About N-[2-(4-isoquinolin-5-ylsulfonylpiperazin-1-yl)-2-oxoethyl]prop-2-enamide

N-[2-(4-isoquinolin-5-ylsulfonylpiperazin-1-yl)-2-oxoethyl]prop-2-enamide (PubChem CID 166412324) has the molecular formula C18H20N4O4S and a molecular weight of 388.45 g/mol. Its IUPAC name is N-[2-(4-isoquinolin-5-ylsulfonylpiperazin-1-yl)-2-oxoethyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-(4-isoquinolin-5-ylsulfonylpiperazin-1-yl)-2-oxoethyl]prop-2-enamide
PubChem CID166412324
Molecular FormulaC18H20N4O4S
Molecular Weight388.45 g/mol
Exact Mass388.12
IUPAC NameN-[2-(4-isoquinolin-5-ylsulfonylpiperazin-1-yl)-2-oxoethyl]prop-2-enamide
SMILESC=CC(=O)NCC(=O)N1CCN(S(=O)(=O)c2cccc3cnccc23)CC1
InChIInChI=1S/C18H20N4O4S/c1-2-17(23)20-13-18(24)21-8-10-22(11-9-21)27(25,26)16-5-3-4-14-12-19-7-6-15(14)16/h2-7,12H,1,8-11,13H2,(H,20,23)
InChIKeyOYHFERSIKOVKPV-UHFFFAOYSA-N
XLogP0.37
TPSA99.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 50.37
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

1-(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)-2-(methylamino)ethanone
CID 120704322
2-chloro-1-(4-isoquinolin-5-ylsulfonylpiperazin-1-yl)ethanone;hydrochloride
CID 167952786
4-isoquinolin-5-ylsulfonylpiperazine-1-carboximidamide
CID 14416514
2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-(4-isoquinolin-5-ylsulfonylpiperazin-1-yl)ethanone
CID 155925251
benzyl 4-isoquinolin-5-ylsulfonyl-1,4-diazepane-1-carboxylate
CID 66554217
5-[(4-hydroxy-1,4-diazepan-1-yl)sulfonyl]isoquinoline
CID 57333975
5-[4-(chloromethyl)piperidin-1-yl]sulfonylisoquinoline
CID 63400965
5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]sulfonylisoquinoline
CID 23904900
(4-isoquinolin-5-ylsulfonylpiperazin-1-yl)-(3-nitrophenyl)methanone
CID 138105925
1-isoquinolin-5-ylsulfonyl-N-(2-phenylethyl)piperidine-4-carboxamide
CID 42476381
2-(1-isoquinolin-5-ylsulfonylazetidin-3-yl)acetic acid
CID 64616827
N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]isoquinoline-5-sulfonamide
CID 16748632

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-isoquinolin-5-ylsulfonylpiperazin-1-yl)-2-oxoethyl]prop-2-enamide?
The IUPAC name of N-[2-(4-isoquinolin-5-ylsulfonylpiperazin-1-yl)-2-oxoethyl]prop-2-enamide (CID 166412324) is N-[2-(4-isoquinolin-5-ylsulfonylpiperazin-1-yl)-2-oxoethyl]prop-2-enamide.
What is the SMILES notation for N-[2-(4-isoquinolin-5-ylsulfonylpiperazin-1-yl)-2-oxoethyl]prop-2-enamide?
The canonical SMILES for N-[2-(4-isoquinolin-5-ylsulfonylpiperazin-1-yl)-2-oxoethyl]prop-2-enamide is C=CC(=O)NCC(=O)N1CCN(S(=O)(=O)c2cccc3cnccc23)CC1.
What is the InChIKey of N-[2-(4-isoquinolin-5-ylsulfonylpiperazin-1-yl)-2-oxoethyl]prop-2-enamide?
The InChIKey is OYHFERSIKOVKPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O4S/c1-2-17(23)20-13-18(24)21-8-10-22(11-9-21)27(25,26)16-5-3-4-14-12-19-7-6-15(14)16/h2-7,12H,1,8-11,13H2,(H,20,23).
What are the key properties of N-[2-(4-isoquinolin-5-ylsulfonylpiperazin-1-yl)-2-oxoethyl]prop-2-enamide?
N-[2-(4-isoquinolin-5-ylsulfonylpiperazin-1-yl)-2-oxoethyl]prop-2-enamide has a molecular weight of 388.45 g/mol, XLogP of 0.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-isoquinolin-5-ylsulfonylpiperazin-1-yl)-2-oxoethyl]prop-2-enamide is sourced from PubChem (CID 166412324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).