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

C22H26N2O3S — CID 60529173

IUPAC(Z)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-phenylbut-2-en-1-one
SMILESC/C(=C/C(=O)N1CCN(S(=O)(=O)c2ccc(C)c(C)c2)CC1)c1ccccc1
InChIInChI=1S/C22H26N2O3S/c1-17-9-10-21(15-18(17)2)28(26,27)24-13-11-23(12-14-24)22(25)16-19(3)20-7-5-4-6-8-20/h4-10,15-16H,11-14H2,1-3H3/b19-16-
InChIKeyODFZFNDGCLGFID-MNDPQUGUSA-N
MW398.53 g/mol
LogP3.24
Rot. Bonds4

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

(Z)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-phenylbut-2-en-1-one (PubChem CID 60529173) has the molecular formula C22H26N2O3S and a molecular weight of 398.53 g/mol. Its IUPAC name is (Z)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-phenylbut-2-en-1-one.

Molecular Properties

Compound Name(Z)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-phenylbut-2-en-1-one
PubChem CID60529173
Molecular FormulaC22H26N2O3S
Molecular Weight398.53 g/mol
Exact Mass398.17
IUPAC Name(Z)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-phenylbut-2-en-1-one
SMILESC/C(=C/C(=O)N1CCN(S(=O)(=O)c2ccc(C)c(C)c2)CC1)c1ccccc1
InChIInChI=1S/C22H26N2O3S/c1-17-9-10-21(15-18(17)2)28(26,27)24-13-11-23(12-14-24)22(25)16-19(3)20-7-5-4-6-8-20/h4-10,15-16H,11-14H2,1-3H3/b19-16-
InChIKeyODFZFNDGCLGFID-MNDPQUGUSA-N
XLogP3.24
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 ≤ 53.24
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

(3-aminophenyl)-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 119678940
(E)-3-(3-bromophenyl)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 2674866
3-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-1-phenylpropan-1-one
CID 110398655
(Z)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)-3-phenylbut-2-en-1-one
CID 51088984
1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(2-ethoxyphenyl)prop-2-en-1-one
CID 74491221
5-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-5-oxopentanoic acid
CID 6468063
(Z)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one
CID 2674821
(E)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one
CID 16594162
1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-methylbut-2-en-1-one
CID 26869912
(E)-1-(azepan-1-yl)-3-phenylbut-2-en-1-one
CID 110297075
2-(4-bromophenyl)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 3676047
1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-pyrrolidin-1-ylpropan-1-one
CID 110422556

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-phenylbut-2-en-1-one?
The IUPAC name of (Z)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-phenylbut-2-en-1-one (CID 60529173) is (Z)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-phenylbut-2-en-1-one.
What is the SMILES notation for (Z)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-phenylbut-2-en-1-one?
The canonical SMILES for (Z)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-phenylbut-2-en-1-one is C/C(=C/C(=O)N1CCN(S(=O)(=O)c2ccc(C)c(C)c2)CC1)c1ccccc1.
What is the InChIKey of (Z)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-phenylbut-2-en-1-one?
The InChIKey is ODFZFNDGCLGFID-MNDPQUGUSA-N. The full InChI is InChI=1S/C22H26N2O3S/c1-17-9-10-21(15-18(17)2)28(26,27)24-13-11-23(12-14-24)22(25)16-19(3)20-7-5-4-6-8-20/h4-10,15-16H,11-14H2,1-3H3/b19-16-.
What are the key properties of (Z)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-phenylbut-2-en-1-one?
(Z)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-phenylbut-2-en-1-one has a molecular weight of 398.53 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-phenylbut-2-en-1-one is sourced from PubChem (CID 60529173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).