(Z)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one

C22H26N2O4S — CID 2674821

IUPAC(Z)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one
SMILESCOc1cccc(/C=C\C(=O)N2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)c1
InChIInChI=1S/C22H26N2O4S/c1-17-7-9-21(15-18(17)2)29(26,27)24-13-11-23(12-14-24)22(25)10-8-19-5-4-6-20(16-19)28-3/h4-10,15-16H,11-14H2,1-3H3/b10-8-
InChIKeyXIMWBDIKPJFWNK-NTMALXAHSA-N
MW414.53 g/mol
LogP2.86
Rot. Bonds5

About (Z)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one

(Z)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one (PubChem CID 2674821) has the molecular formula C22H26N2O4S and a molecular weight of 414.53 g/mol. Its IUPAC name is (Z)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one
PubChem CID2674821
Molecular FormulaC22H26N2O4S
Molecular Weight414.53 g/mol
Exact Mass414.16
IUPAC Name(Z)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one
SMILESCOc1cccc(/C=C\C(=O)N2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)c1
InChIInChI=1S/C22H26N2O4S/c1-17-7-9-21(15-18(17)2)29(26,27)24-13-11-23(12-14-24)22(25)10-8-19-5-4-6-20(16-19)28-3/h4-10,15-16H,11-14H2,1-3H3/b10-8-
InChIKeyXIMWBDIKPJFWNK-NTMALXAHSA-N
XLogP2.86
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one
CID 3302786
(E)-3-(3-bromophenyl)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 2674866
3-(3-methoxyphenyl)-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]prop-2-en-1-one
CID 78773157
(E)-3-(3-chloro-4-methylphenyl)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 26203908
(E)-3-(3-chlorophenyl)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 8924571
1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 4045785
(E)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one
CID 8839845
1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(2-ethoxyphenyl)prop-2-en-1-one
CID 74491221
(E)-1-(3,4-dihydroxypyrrolidin-1-yl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 106671102
(E)-3-(3-methoxyphenyl)-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)prop-2-en-1-one
CID 26466074
(E)-3-(3-methoxyphenyl)-1-(4-piperidin-1-ylsulfonylphenyl)prop-2-en-1-one
CID 7528548
3-(3-methoxyphenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one
CID 78287690

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of (Z)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one (CID 2674821) is (Z)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (Z)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (Z)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one is COc1cccc(/C=C\C(=O)N2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)c1.
What is the InChIKey of (Z)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one?
The InChIKey is XIMWBDIKPJFWNK-NTMALXAHSA-N. The full InChI is InChI=1S/C22H26N2O4S/c1-17-7-9-21(15-18(17)2)29(26,27)24-13-11-23(12-14-24)22(25)10-8-19-5-4-6-20(16-19)28-3/h4-10,15-16H,11-14H2,1-3H3/b10-8-.
What are the key properties of (Z)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one?
(Z)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one has a molecular weight of 414.53 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 2674821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).