(E)-1-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]but-2-en-1-one

C19H28N2O3S — CID 9221066

IUPAC(E)-1-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]but-2-en-1-one
SMILESC/C=C/C(=O)N1CCN(S(=O)(=O)c2c(C)c(C)c(C)c(C)c2C)CC1
InChIInChI=1S/C19H28N2O3S/c1-7-8-18(22)20-9-11-21(12-10-20)25(23,24)19-16(5)14(3)13(2)15(4)17(19)6/h7-8H,9-12H2,1-6H3/b8-7+
InChIKeyKDAHBDSPOBRHHV-BQYQJAHWSA-N
MW364.51 g/mol
LogP2.64
Rot. Bonds3

About (E)-1-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]but-2-en-1-one

(E)-1-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]but-2-en-1-one (PubChem CID 9221066) has the molecular formula C19H28N2O3S and a molecular weight of 364.51 g/mol. Its IUPAC name is (E)-1-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]but-2-en-1-one
PubChem CID9221066
Molecular FormulaC19H28N2O3S
Molecular Weight364.51 g/mol
Exact Mass364.18
IUPAC Name(E)-1-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]but-2-en-1-one
SMILESC/C=C/C(=O)N1CCN(S(=O)(=O)c2c(C)c(C)c(C)c(C)c2C)CC1
InChIInChI=1S/C19H28N2O3S/c1-7-8-18(22)20-9-11-21(12-10-20)25(23,24)19-16(5)14(3)13(2)15(4)17(19)6/h7-8H,9-12H2,1-6H3/b8-7+
InChIKeyKDAHBDSPOBRHHV-BQYQJAHWSA-N
XLogP2.64
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.51
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 9221061
1-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 166405047
1-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]pentane-1,4-dione
CID 9221068
[(1S,2R)-2-methylcyclopropyl]-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 27796780
(E)-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]but-2-en-1-one
CID 9496267
(E)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]but-2-en-1-one
CID 9369520
(E)-3-(5-methylfuran-2-yl)-1-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 2674119
(E)-3-(2-chlorophenyl)-1-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 2674268
(E)-3-(1-methylpyrazol-4-yl)-1-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 29111655
(2R)-2-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]propanoic acid
CID 129414986
2,2-dimethyl-N-[2-oxo-2-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]ethyl]propanamide
CID 27796788
1-ethyl-4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazine
CID 19682857

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]but-2-en-1-one?
The IUPAC name of (E)-1-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]but-2-en-1-one (CID 9221066) is (E)-1-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]but-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]but-2-en-1-one?
The canonical SMILES for (E)-1-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]but-2-en-1-one is C/C=C/C(=O)N1CCN(S(=O)(=O)c2c(C)c(C)c(C)c(C)c2C)CC1.
What is the InChIKey of (E)-1-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]but-2-en-1-one?
The InChIKey is KDAHBDSPOBRHHV-BQYQJAHWSA-N. The full InChI is InChI=1S/C19H28N2O3S/c1-7-8-18(22)20-9-11-21(12-10-20)25(23,24)19-16(5)14(3)13(2)15(4)17(19)6/h7-8H,9-12H2,1-6H3/b8-7+.
What are the key properties of (E)-1-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]but-2-en-1-one?
(E)-1-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]but-2-en-1-one has a molecular weight of 364.51 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]but-2-en-1-one is sourced from PubChem (CID 9221066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).