(E)-3-(1-methylpyrazol-4-yl)-1-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one

C21H28N4O3S — CID 29111655

IUPAC(E)-3-(1-methylpyrazol-4-yl)-1-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
SMILESCc1cc(C)c(C)c(S(=O)(=O)N2CCN(C(=O)/C=C/c3cnn(C)c3)CC2)c1C
InChIInChI=1S/C21H28N4O3S/c1-15-12-16(2)18(4)21(17(15)3)29(27,28)25-10-8-24(9-11-25)20(26)7-6-19-13-22-23(5)14-19/h6-7,12-14H,8-11H2,1-5H3/b7-6+
InChIKeyXPWGWCUAQDBPGT-VOTSOKGWSA-N
MW416.55 g/mol
LogP2.20
Rot. Bonds4

About (E)-3-(1-methylpyrazol-4-yl)-1-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one

(E)-3-(1-methylpyrazol-4-yl)-1-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 29111655) has the molecular formula C21H28N4O3S and a molecular weight of 416.55 g/mol. Its IUPAC name is (E)-3-(1-methylpyrazol-4-yl)-1-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(1-methylpyrazol-4-yl)-1-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
PubChem CID29111655
Molecular FormulaC21H28N4O3S
Molecular Weight416.55 g/mol
Exact Mass416.19
IUPAC Name(E)-3-(1-methylpyrazol-4-yl)-1-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
SMILESCc1cc(C)c(C)c(S(=O)(=O)N2CCN(C(=O)/C=C/c3cnn(C)c3)CC2)c1C
InChIInChI=1S/C21H28N4O3S/c1-15-12-16(2)18(4)21(17(15)3)29(27,28)25-10-8-24(9-11-25)20(26)7-6-19-13-22-23(5)14-19/h6-7,12-14H,8-11H2,1-5H3/b7-6+
InChIKeyXPWGWCUAQDBPGT-VOTSOKGWSA-N
XLogP2.20
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.55
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-methylpyrazol-4-yl)-1-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(1-methylpyrazol-4-yl)-1-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one (CID 29111655) is (E)-3-(1-methylpyrazol-4-yl)-1-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(1-methylpyrazol-4-yl)-1-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(1-methylpyrazol-4-yl)-1-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one is Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(C(=O)/C=C/c3cnn(C)c3)CC2)c1C.
What is the InChIKey of (E)-3-(1-methylpyrazol-4-yl)-1-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one?
The InChIKey is XPWGWCUAQDBPGT-VOTSOKGWSA-N. The full InChI is InChI=1S/C21H28N4O3S/c1-15-12-16(2)18(4)21(17(15)3)29(27,28)25-10-8-24(9-11-25)20(26)7-6-19-13-22-23(5)14-19/h6-7,12-14H,8-11H2,1-5H3/b7-6+.
What are the key properties of (E)-3-(1-methylpyrazol-4-yl)-1-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one?
(E)-3-(1-methylpyrazol-4-yl)-1-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 416.55 g/mol, XLogP of 2.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-methylpyrazol-4-yl)-1-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 29111655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).