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

C23H28N2O4S — CID 74491221

IUPAC1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(2-ethoxyphenyl)prop-2-en-1-one
SMILESCCOc1ccccc1C=CC(=O)N1CCN(S(=O)(=O)c2ccc(C)c(C)c2)CC1
InChIInChI=1S/C23H28N2O4S/c1-4-29-22-8-6-5-7-20(22)10-12-23(26)24-13-15-25(16-14-24)30(27,28)21-11-9-18(2)19(3)17-21/h5-12,17H,4,13-16H2,1-3H3
InChIKeyHBUVHWYLADTJAM-UHFFFAOYSA-N
MW428.55 g/mol
LogP3.25
Rot. Bonds6

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

1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(2-ethoxyphenyl)prop-2-en-1-one (PubChem CID 74491221) has the molecular formula C23H28N2O4S and a molecular weight of 428.55 g/mol. Its IUPAC name is 1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(2-ethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(2-ethoxyphenyl)prop-2-en-1-one
PubChem CID74491221
Molecular FormulaC23H28N2O4S
Molecular Weight428.55 g/mol
Exact Mass428.18
IUPAC Name1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(2-ethoxyphenyl)prop-2-en-1-one
SMILESCCOc1ccccc1C=CC(=O)N1CCN(S(=O)(=O)c2ccc(C)c(C)c2)CC1
InChIInChI=1S/C23H28N2O4S/c1-4-29-22-8-6-5-7-20(22)10-12-23(26)24-13-15-25(16-14-24)30(27,28)21-11-9-18(2)19(3)17-21/h5-12,17H,4,13-16H2,1-3H3
InChIKeyHBUVHWYLADTJAM-UHFFFAOYSA-N
XLogP3.25
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.55
LogP ≤ 53.25
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

3-(2-ethoxyphenyl)-1-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-en-1-one
CID 3465136
(Z)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one
CID 2674821
(E)-3-(3-bromophenyl)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 2674866
(Z)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-phenylbut-2-en-1-one
CID 60529173
(E)-3-(2-ethoxyphenyl)-1-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]prop-2-en-1-one
CID 8641915
1-[3-(2-ethoxyphenyl)prop-2-enoyl]-1,4-diazepan-5-one
CID 76931953
(E)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one
CID 16594162
N-[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-2-(2-ethoxyphenoxy)acetamide
CID 108560702
6-[4-[3-(2-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]sulfonyl-3-propan-2-yl-1,3-benzoxazol-2-one
CID 71843378
(E)-3-(4-ethoxyphenyl)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 9495874
(E)-3-(2,3-dimethoxyphenyl)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 17488102
1-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-3-quinolin-8-ylprop-2-en-1-one
CID 55510949

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(2-ethoxyphenyl)prop-2-en-1-one?
The IUPAC name of 1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(2-ethoxyphenyl)prop-2-en-1-one (CID 74491221) is 1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(2-ethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(2-ethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for 1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(2-ethoxyphenyl)prop-2-en-1-one is CCOc1ccccc1C=CC(=O)N1CCN(S(=O)(=O)c2ccc(C)c(C)c2)CC1.
What is the InChIKey of 1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(2-ethoxyphenyl)prop-2-en-1-one?
The InChIKey is HBUVHWYLADTJAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4S/c1-4-29-22-8-6-5-7-20(22)10-12-23(26)24-13-15-25(16-14-24)30(27,28)21-11-9-18(2)19(3)17-21/h5-12,17H,4,13-16H2,1-3H3.
What are the key properties of 1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(2-ethoxyphenyl)prop-2-en-1-one?
1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(2-ethoxyphenyl)prop-2-en-1-one has a molecular weight of 428.55 g/mol, XLogP of 3.25, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(2-ethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 74491221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).