(E)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(2-methylphenyl)prop-2-en-1-one

C22H26N2O3S — CID 24634805

IUPAC(E)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(2-methylphenyl)prop-2-en-1-one
SMILESCc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)/C=C/c3ccccc3C)CC2)c1
InChIInChI=1S/C22H26N2O3S/c1-17-8-9-19(3)21(16-17)28(26,27)24-14-12-23(13-15-24)22(25)11-10-20-7-5-4-6-18(20)2/h4-11,16H,12-15H2,1-3H3/b11-10+
InChIKeyOWRMBVXBYLZVIR-ZHACJKMWSA-N
MW398.53 g/mol
LogP3.16
Rot. Bonds4

About (E)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(2-methylphenyl)prop-2-en-1-one

(E)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(2-methylphenyl)prop-2-en-1-one (PubChem CID 24634805) has the molecular formula C22H26N2O3S and a molecular weight of 398.53 g/mol. Its IUPAC name is (E)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(2-methylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(2-methylphenyl)prop-2-en-1-one
PubChem CID24634805
Molecular FormulaC22H26N2O3S
Molecular Weight398.53 g/mol
Exact Mass398.17
IUPAC Name(E)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(2-methylphenyl)prop-2-en-1-one
SMILESCc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)/C=C/c3ccccc3C)CC2)c1
InChIInChI=1S/C22H26N2O3S/c1-17-8-9-19(3)21(16-17)28(26,27)24-14-12-23(13-15-24)22(25)11-10-20-7-5-4-6-18(20)2/h4-11,16H,12-15H2,1-3H3/b11-10+
InChIKeyOWRMBVXBYLZVIR-ZHACJKMWSA-N
XLogP3.16
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 53.16
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-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(2-nitrophenyl)prop-2-en-1-one
CID 26867470
(E)-3-(2,3-dimethoxyphenyl)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 17488102
(E)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 9428236
(E)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(furan-2-yl)prop-2-en-1-one
CID 7998231
(E)-3-(2,4-dimethylphenyl)-1-(4-methylsulfonylpiperazin-1-yl)prop-2-en-1-one
CID 51305566
(E)-1-(4-benzylsulfonylpiperazin-1-yl)-3-(2-methylphenyl)prop-2-en-1-one
CID 9298823
(E)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(7-methoxy-1-benzofuran-2-yl)prop-2-en-1-one
CID 24608199
1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-3-phenylprop-2-en-1-one
CID 78780076
4-(2,5-dimethylphenyl)sulfonyl-N-phenylpiperazine-1-carboxamide
CID 6466224
methyl 4-(2,5-dimethylphenyl)sulfonylpiperazine-1-carboxylate
CID 110818496
(E)-3-(2-chlorophenyl)-1-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 2674268
[2-[4-(2,5-dimethylphenyl)sulfonylpiperazine-1-carbonyl]phenyl]-phenylmethanone
CID 26020417

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(2-methylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(2-methylphenyl)prop-2-en-1-one (CID 24634805) is (E)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(2-methylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(2-methylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(2-methylphenyl)prop-2-en-1-one is Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)/C=C/c3ccccc3C)CC2)c1.
What is the InChIKey of (E)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(2-methylphenyl)prop-2-en-1-one?
The InChIKey is OWRMBVXBYLZVIR-ZHACJKMWSA-N. The full InChI is InChI=1S/C22H26N2O3S/c1-17-8-9-19(3)21(16-17)28(26,27)24-14-12-23(13-15-24)22(25)11-10-20-7-5-4-6-18(20)2/h4-11,16H,12-15H2,1-3H3/b11-10+.
What are the key properties of (E)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(2-methylphenyl)prop-2-en-1-one?
(E)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(2-methylphenyl)prop-2-en-1-one has a molecular weight of 398.53 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(2-methylphenyl)prop-2-en-1-one is sourced from PubChem (CID 24634805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).