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

C23H27ClN2O3S — CID 2674268

IUPAC(E)-3-(2-chlorophenyl)-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/c3ccccc3Cl)CC2)c1C
InChIInChI=1S/C23H27ClN2O3S/c1-16-15-17(2)19(4)23(18(16)3)30(28,29)26-13-11-25(12-14-26)22(27)10-9-20-7-5-6-8-21(20)24/h5-10,15H,11-14H2,1-4H3/b10-9+
InChIKeyLWQJMZKNUSDFFZ-MDZDMXLPSA-N
MW447.00 g/mol
LogP4.12
Rot. Bonds4

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

(E)-3-(2-chlorophenyl)-1-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 2674268) has the molecular formula C23H27ClN2O3S and a molecular weight of 447.00 g/mol. Its IUPAC name is (E)-3-(2-chlorophenyl)-1-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2-chlorophenyl)-1-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
PubChem CID2674268
Molecular FormulaC23H27ClN2O3S
Molecular Weight447.00 g/mol
Exact Mass446.14
IUPAC Name(E)-3-(2-chlorophenyl)-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/c3ccccc3Cl)CC2)c1C
InChIInChI=1S/C23H27ClN2O3S/c1-16-15-17(2)19(4)23(18(16)3)30(28,29)26-13-11-25(12-14-26)22(27)10-9-20-7-5-6-8-21(20)24/h5-10,15H,11-14H2,1-4H3/b10-9+
InChIKeyLWQJMZKNUSDFFZ-MDZDMXLPSA-N
XLogP4.12
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.00
LogP ≤ 54.12
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

(E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(2-chlorophenyl)prop-2-en-1-one
CID 26202249
4-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-N,N-dimethylpiperazine-1-sulfonamide
CID 33006279
(E)-3-(2-chlorophenyl)-1-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]prop-2-en-1-one
CID 117054998
(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-(3-fluorophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 6215005
1-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 166405047
(E)-3-(1-methylpyrazol-4-yl)-1-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 29111655
1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(2,3-dichlorophenyl)prop-2-en-1-one
CID 74511377
(E)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(2-methylphenyl)prop-2-en-1-one
CID 24634805
(E)-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-3-(2,4,5-trimethylphenyl)prop-2-en-1-one
CID 38909695
1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-(2-fluorophenyl)prop-2-en-1-one
CID 4503223
(E)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(2-nitrophenyl)prop-2-en-1-one
CID 26867470

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chlorophenyl)-1-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(2-chlorophenyl)-1-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one (CID 2674268) is (E)-3-(2-chlorophenyl)-1-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2-chlorophenyl)-1-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(2-chlorophenyl)-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/c3ccccc3Cl)CC2)c1C.
What is the InChIKey of (E)-3-(2-chlorophenyl)-1-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one?
The InChIKey is LWQJMZKNUSDFFZ-MDZDMXLPSA-N. The full InChI is InChI=1S/C23H27ClN2O3S/c1-16-15-17(2)19(4)23(18(16)3)30(28,29)26-13-11-25(12-14-26)22(27)10-9-20-7-5-6-8-21(20)24/h5-10,15H,11-14H2,1-4H3/b10-9+.
What are the key properties of (E)-3-(2-chlorophenyl)-1-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one?
(E)-3-(2-chlorophenyl)-1-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 447.00 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chlorophenyl)-1-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 2674268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).